LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (4.3111 2.48902 117.872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74813 4.97803 6.09682 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.90187, bins = 2 1 31 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) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -514.10444 -514.10444 3478.5074 -2764.0106 -2764.0106 15963.543 -514.10444 0 100 -515.22407 -515.22407 -180.71191 -135.5861 -24.129296 -382.42033 -515.22407 0 200 -515.22925 -515.22925 124.79605 72.694651 261.80123 39.892257 -515.22925 0 300 -515.66805 -515.66805 -334.72531 -75.901799 -38.014488 -890.25963 -515.66805 0 400 -515.97674 -515.97674 71.594623 150.2786 -9.8818546 74.387126 -515.97674 0 500 -516.04407 -516.04407 -90.559378 147.04406 -148.23791 -270.48428 -516.04407 0 600 -516.05745 -516.05745 552.35983 815.685 287.91196 553.48254 -516.05745 0 700 -516.06509 -516.06509 249.65416 201.90771 28.25165 518.80311 -516.06509 0 800 -516.06976 -516.06976 54.8527 197.45143 -116.37401 83.480685 -516.06976 0 900 -516.07182 -516.07182 -77.846387 -66.453061 27.095125 -194.18123 -516.07182 0 1000 -516.07351 -516.07351 74.957222 49.595121 76.519531 98.757013 -516.07351 0 1100 -516.07541 -516.07541 -169.17193 -183.85884 -64.455295 -259.20167 -516.07541 0 1200 -516.08027 -516.08027 34.162066 28.753849 -6.1598827 79.892233 -516.08027 0 1300 -516.081 -516.081 -17.526397 -15.739252 -32.291964 -4.5479753 -516.081 0 1400 -516.08113 -516.08113 -23.271366 -28.969881 -39.553479 -1.2907369 -516.08113 0 1500 -516.08119 -516.08119 -4.7068651 -15.956256 -3.1916696 5.0273302 -516.08119 0 1600 -516.08125 -516.08125 9.3181014 -8.4407117 41.174057 -4.7790413 -516.08125 0 1700 -516.08129 -516.08129 1.7591165 3.8423936 2.9357191 -1.5007631 -516.08129 0 1800 -516.08129 -516.08129 -0.44610123 -0.24973901 -0.729538 -0.35902669 -516.08129 0 1900 -516.08129 -516.08129 -1.4811215 -0.77125135 -2.3637809 -1.3083324 -516.08129 0 2000 -516.08129 -516.08129 -0.89482468 -1.278103 -0.94574503 -0.46062597 -516.08129 0 2100 -516.08129 -516.08129 -0.62924063 -0.88219398 0.21201444 -1.2175423 -516.08129 0 2200 -516.08129 -516.08129 1.4944644 1.2574331 1.1291009 2.0968592 -516.08129 0 2300 -516.08129 -516.08129 -0.59748949 -0.33691949 -0.58667884 -0.86887013 -516.08129 0 2400 -516.08129 -516.08129 -0.87192536 -1.1103231 -0.45671692 -1.0487361 -516.08129 0 2500 -516.08129 -516.08129 -0.38883479 -0.19400683 -0.59490199 -0.37759556 -516.08129 0 2600 -516.08129 -516.08129 0.069322644 0.049314753 0.082497889 0.07615529 -516.08129 0 2700 -516.08129 -516.08129 -0.0025279365 0.13865298 -0.11396757 -0.032269212 -516.08129 0 2775 -516.08129 -516.08129 -0.0069772197 0.0019516938 0.040134331 -0.063017684 -516.08129 0 Loop time of 3.60858 on 1 procs for 2775 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 = -514.104443284 -516.081294005 -516.081294005 Force two-norm initial, final = 14.4846 6.18204e-05 Force max component initial, final = 12.6022 4.97274e-05 Final line search alpha, max atom move = 1 4.97274e-05 Iterations, force evaluations = 2775 5546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6044 | 2.6044 | 2.6044 | 0.0 | 72.17 Neigh | 0.58598 | 0.58598 | 0.58598 | 0.0 | 16.24 Comm | 0.12949 | 0.12949 | 0.12949 | 0.0 | 3.59 Output | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2882 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19707 ave 19707 max 19707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19707 Ave neighs/atom = 169.888 Neighbor list builds = 1135 Dangerous builds = 662 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 : 2775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2775 -513.8896 -513.8896 4201.0143 2666.1911 -7081.2942 17018.146 -513.8896 0 2800 -515.07651 -515.07651 -579.7503 -1216.6519 97.472124 -620.07116 -515.07651 0 2900 -515.75551 -515.75551 1655.8955 2848.8294 3173.3626 -1054.5055 -515.75551 0 3000 -515.86662 -515.86662 32.175002 -423.74654 434.15727 86.114279 -515.86662 0 3100 -515.89233 -515.89233 37.859855 300.55118 117.17 -304.14162 -515.89233 0 3200 -515.90569 -515.90569 143.56824 711.35119 196.08638 -476.73284 -515.90569 0 3300 -515.92767 -515.92767 -152.79486 -142.85626 -254.78446 -60.743859 -515.92767 0 3400 -515.93187 -515.93187 -189.01711 131.94592 -273.54586 -425.4514 -515.93187 0 3500 -515.93258 -515.93258 18.248222 3.0579488 0.39729627 51.28942 -515.93258 0 3600 -515.9346 -515.9346 8.347103 7.4720294 -56.852955 74.422235 -515.9346 0 3700 -515.93554 -515.93554 1.593525 -0.35244989 4.642203 0.49082192 -515.93554 0 3800 -515.93557 -515.93557 11.322384 12.080196 18.304946 3.5820098 -515.93557 0 3900 -515.9356 -515.9356 7.3353098 13.089644 -1.9435414 10.859827 -515.9356 0 4000 -515.93562 -515.93562 0.27940876 -0.7668996 -0.10208807 1.707214 -515.93562 0 4100 -515.93562 -515.93562 -3.3301443 -1.8654455 -9.9497525 1.8247651 -515.93562 0 4200 -515.93562 -515.93562 -0.81274099 -0.93806549 -1.2835102 -0.21664732 -515.93562 0 4300 -515.93562 -515.93562 -2.5070987 -2.4368862 -1.7287313 -3.3556785 -515.93562 0 4400 -515.93563 -515.93563 -0.75386647 -0.39785242 -0.95307295 -0.91067404 -515.93563 0 4500 -515.93563 -515.93563 -0.0084294456 0.19950273 0.034658288 -0.25944936 -515.93563 0 4600 -515.93563 -515.93563 0.097356172 0.055071054 0.026177594 0.21081987 -515.93563 0 4700 -515.93563 -515.93563 -0.015534786 -0.013995473 -0.014323346 -0.018285541 -515.93563 0 4800 -515.93563 -515.93563 -0.00012713861 -0.00021824815 -0.00050546666 0.00034229898 -515.93563 0 4900 -515.93563 -515.93563 -0.00098381469 0.00098399875 -0.002566673 -0.0013687698 -515.93563 0 5000 -515.93563 -515.93563 -5.0089214e-07 -9.837043e-07 3.3287907e-06 -3.8477628e-06 -515.93563 0 5100 -515.93563 -515.93563 1.4495254e-06 1.2350202e-06 1.5177496e-06 1.5958064e-06 -515.93563 0 5133 -515.93563 -515.93563 5.0829279e-07 1.1836935e-06 -2.0970356e-07 5.508884e-07 -515.93563 0 Loop time of 3.00267 on 1 procs for 2358 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 = -513.889604771 -515.935625379 -515.935625379 Force two-norm initial, final = 16.0229 1.10573e-09 Force max component initial, final = 13.4241 9.32546e-10 Final line search alpha, max atom move = 1 9.32546e-10 Iterations, force evaluations = 2358 4711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2819 | 2.2819 | 2.2819 | 0.0 | 76.00 Neigh | 0.37642 | 0.37642 | 0.37642 | 0.0 | 12.54 Comm | 0.10009 | 0.10009 | 0.10009 | 0.0 | 3.33 Output | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2437 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 Neighbor list builds = 713 Dangerous builds = 425 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5133 -515.93563 -515.93563 5.0827309e-07 1.1836878e-06 -2.0969502e-07 5.5082651e-07 -515.93563 0 5200 -515.93563 -515.93563 2.9584078e-09 2.780657e-08 -2.7719241e-08 8.7878941e-09 -515.93563 0 5240 -515.93563 -515.93563 -2.3471349e-08 -4.8245103e-08 -1.7767165e-08 -4.4017794e-09 -515.93563 0 Loop time of 0.119215 on 1 procs for 107 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 = -515.935625379 -515.935625379 -515.935625379 Force two-norm initial, final = 1.08706e-09 4.49216e-11 Force max component initial, final = 9.33572e-10 3.80508e-11 Final line search alpha, max atom move = 1 3.80508e-11 Iterations, force evaluations = 107 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10458 | 0.10458 | 0.10458 | 0.0 | 87.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033345 | 0.0033345 | 0.0033345 | 0.0 | 2.80 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.04 Modify | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.09 Other | | 0.01116 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5240 -515.91796 -515.91796 -127.77152 -868.69205 520.518 -35.140496 -515.91796 0 5300 -515.91828 -515.91828 0.83593476 -5.4594301 3.5789113 4.3883231 -515.91828 0 5400 -515.91828 -515.91828 -6.3000238 -7.312776 4.0755501 -15.662845 -515.91828 0 5500 -515.91829 -515.91829 -1.2011221 1.870042 -0.99837824 -4.4750302 -515.91829 0 5600 -515.91829 -515.91829 2.3890152 1.6830807 1.6749572 3.8090078 -515.91829 0 5700 -515.91829 -515.91829 -0.0077500601 0.024175048 -0.048403094 0.00097786607 -515.91829 0 5800 -515.91829 -515.91829 -9.0064879e-05 -0.00043959821 0.00018041572 -1.1012143e-05 -515.91829 0 5900 -515.91829 -515.91829 -4.7695447e-05 -1.9849548e-05 -6.5473792e-05 -5.7763001e-05 -515.91829 0 6000 -515.91829 -515.91829 1.4146884e-08 1.0419617e-07 -6.0533739e-08 -1.2217803e-09 -515.91829 0 6003 -515.91829 -515.91829 1.0159338e-07 1.2353884e-07 1.5298239e-07 2.8258903e-08 -515.91829 0 Loop time of 0.813912 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 = -515.917964749 -515.918286057 -515.918286057 Force two-norm initial, final = 0.802053 1.74726e-10 Force max component initial, final = 0.685135 1.20611e-10 Final line search alpha, max atom move = 1 1.20611e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70033 | 0.70033 | 0.70033 | 0.0 | 86.04 Neigh | 0.015913 | 0.015913 | 0.015913 | 0.0 | 1.96 Comm | 0.023454 | 0.023454 | 0.023454 | 0.0 | 2.88 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.09 Other | | 0.07328 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 6003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6003 -515.87162 -515.87162 -144.83475 -1076.7374 510.96657 131.26655 -515.87162 0 6100 -515.87235 -515.87235 -7.2236407 -11.200315 -1.9468002 -8.523807 -515.87235 0 6200 -515.87235 -515.87235 1.7778461 1.7413682 0.9032708 2.6888993 -515.87235 0 6300 -515.87235 -515.87235 0.33520241 0.29936505 -0.17768371 0.8839259 -515.87235 0 6400 -515.87235 -515.87235 -0.014025192 0.024340896 0.026860701 -0.093277174 -515.87235 0 6500 -515.87235 -515.87235 -0.00010072509 -0.00020783942 0.0001092336 -0.00020356945 -515.87235 0 6600 -515.87235 -515.87235 -7.365079e-07 -3.1093506e-06 6.1175423e-07 2.8807269e-07 -515.87235 0 6700 -515.87235 -515.87235 4.7317606e-08 -5.1040627e-08 1.9555384e-07 -2.5603954e-09 -515.87235 0 6752 -515.87235 -515.87235 -1.6637365e-09 -3.9185911e-09 -2.5779998e-09 1.5053814e-09 -515.87235 0 Loop time of 0.794715 on 1 procs for 749 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 = -515.87162207 -515.872348756 -515.872348756 Force two-norm initial, final = 0.955639 9.05322e-12 Force max component initial, final = 0.849156 3.09145e-12 Final line search alpha, max atom move = 1 3.09145e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68746 | 0.68746 | 0.68746 | 0.0 | 86.50 Neigh | 0.01257 | 0.01257 | 0.01257 | 0.0 | 1.58 Comm | 0.02284 | 0.02284 | 0.02284 | 0.0 | 2.87 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.09 Other | | 0.07098 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 6752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6752 -515.80353 -515.80353 -47.260468 -919.26874 499.93179 277.55554 -515.80353 0 6800 -515.80463 -515.80463 2.1747107 9.6172398 -5.6154608 2.522353 -515.80463 0 6900 -515.80463 -515.80463 -0.52765767 0.16124197 -1.9329626 0.1887476 -515.80463 0 7000 -515.80463 -515.80463 -0.048815539 -0.15691466 -0.0041731864 0.014641229 -515.80463 0 7100 -515.80463 -515.80463 -0.018306472 0.021206935 -0.015822985 -0.060303365 -515.80463 0 7200 -515.80463 -515.80463 -1.9380305e-05 -1.3181012e-05 -5.9396082e-06 -3.9020294e-05 -515.80463 0 7274 -515.80463 -515.80463 -2.0093455e-09 7.1989556e-09 1.1922207e-09 -1.4419213e-08 -515.80463 0 Loop time of 0.569841 on 1 procs for 522 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 = -515.803526823 -515.804631623 -515.804631623 Force two-norm initial, final = 0.875679 1.8026e-11 Force max component initial, final = 0.724896 1.13688e-11 Final line search alpha, max atom move = 1 1.13688e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49074 | 0.49074 | 0.49074 | 0.0 | 86.12 Neigh | 0.010372 | 0.010372 | 0.010372 | 0.0 | 1.82 Comm | 0.016498 | 0.016498 | 0.016498 | 0.0 | 2.90 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.10 Other | | 0.05155 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20182 ave 20182 max 20182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20182 Ave neighs/atom = 173.983 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 : 7274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7274 -515.72121 -515.72121 163.11018 -481.11483 485.89885 484.54652 -515.72121 0 7300 -515.72267 -515.72267 -29.535161 11.836469 -18.240087 -82.201866 -515.72267 0 7400 -515.7227 -515.7227 -2.8263224 -1.6537565 -2.7703654 -4.0548453 -515.7227 0 7500 -515.7227 -515.7227 -0.032198725 0.27491837 -0.6009905 0.22947596 -515.7227 0 7600 -515.7227 -515.7227 0.024022422 -0.039309476 0.0051442342 0.10623251 -515.7227 0 7700 -515.7227 -515.7227 0.00078002443 0.00096439589 0.00070061618 0.00067506123 -515.7227 0 7800 -515.7227 -515.7227 1.8324134e-07 9.1175016e-08 2.1015674e-07 2.4839227e-07 -515.7227 0 7889 -515.7227 -515.7227 6.9088105e-09 6.4282386e-09 4.9407742e-09 9.3574185e-09 -515.7227 0 Loop time of 0.715542 on 1 procs for 615 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.721212855 -515.722697947 -515.722697947 Force two-norm initial, final = 0.700843 1.19107e-11 Force max component initial, final = 0.383133 7.378e-12 Final line search alpha, max atom move = 1 7.378e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61096 | 0.61096 | 0.61096 | 0.0 | 85.38 Neigh | 0.017985 | 0.017985 | 0.017985 | 0.0 | 2.51 Comm | 0.020766 | 0.020766 | 0.020766 | 0.0 | 2.90 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.09 Other | | 0.06506 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20350 ave 20350 max 20350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20350 Ave neighs/atom = 175.431 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 : 7889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7889 -515.63415 -515.63415 359.07232 -41.275207 428.43657 690.05558 -515.63415 0 7900 -515.6357 -515.6357 7.0684245 1.6112855 0.871739 18.722249 -515.6357 0 8000 -515.63587 -515.63587 -2.1886553 -1.650998 -3.2722989 -1.6426691 -515.63587 0 8100 -515.63588 -515.63588 -0.2648773 3.371061 -2.2134068 -1.9522861 -515.63588 0 8200 -515.63588 -515.63588 0.6745609 0.31138606 1.0273046 0.68499204 -515.63588 0 8300 -515.63588 -515.63588 -0.14239617 -0.14793811 -0.14296766 -0.13628274 -515.63588 0 8400 -515.63588 -515.63588 0.0016150432 0.01010204 -0.0020740035 -0.0031829064 -515.63588 0 8500 -515.63588 -515.63588 -0.00052890445 -4.7344006e-05 -0.00065180616 -0.00088756317 -515.63588 0 8519 -515.63588 -515.63588 -0.0010096811 -0.00050599508 -0.0011074193 -0.0014156289 -515.63588 0 Loop time of 0.722542 on 1 procs for 630 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 = -515.634148541 -515.635877626 -515.635877626 Force two-norm initial, final = 0.686413 1.51923e-06 Force max component initial, final = 0.54413 1.1163e-06 Final line search alpha, max atom move = 1 1.1163e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61204 | 0.61204 | 0.61204 | 0.0 | 84.71 Neigh | 0.023889 | 0.023889 | 0.023889 | 0.0 | 3.31 Comm | 0.021263 | 0.021263 | 0.021263 | 0.0 | 2.94 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.09 Other | | 0.06456 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20322 ave 20322 max 20322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20322 Ave neighs/atom = 175.19 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 : 8519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8519 -515.55422 -515.55422 442.46924 209.51514 334.27351 783.61907 -515.55422 0 8600 -515.55572 -515.55572 -3.7506491 7.4857477 -1.5108331 -17.226862 -515.55572 0 8700 -515.55574 -515.55574 14.337403 13.194345 14.829647 14.988217 -515.55574 0 8800 -515.55574 -515.55574 0.10730067 1.0101139 0.09163282 -0.77984468 -515.55574 0 8900 -515.55574 -515.55574 -0.092145038 -0.091883476 -0.076080596 -0.10847104 -515.55574 0 9000 -515.55574 -515.55574 4.9456654e-05 0.0021144656 -0.0014000314 -0.00056606422 -515.55574 0 9100 -515.55574 -515.55574 1.7851247e-05 -2.1483568e-05 1.7228409e-05 5.78089e-05 -515.55574 0 9197 -515.55574 -515.55574 -3.0471344e-08 -8.761529e-08 -3.0200945e-08 2.6402203e-08 -515.55574 0 Loop time of 0.815449 on 1 procs for 678 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 = -515.554224229 -515.555744737 -515.555744737 Force two-norm initial, final = 0.724189 1.02006e-10 Force max component initial, final = 0.617993 6.9105e-11 Final line search alpha, max atom move = 1 6.9105e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63984 | 0.63984 | 0.63984 | 0.0 | 78.47 Neigh | 0.081469 | 0.081469 | 0.081469 | 0.0 | 9.99 Comm | 0.02629 | 0.02629 | 0.02629 | 0.0 | 3.22 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.08 Other | | 0.06703 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20322 ave 20322 max 20322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20322 Ave neighs/atom = 175.19 Neighbor list builds = 156 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9197 -515.49399 -515.49399 360.17539 207.108 210.34258 663.07559 -515.49399 0 9200 -515.49418 -515.49418 509.5883 292.71886 426.90009 809.14596 -515.49418 0 9300 -515.49482 -515.49482 -3.8438162 -3.816455 14.341571 -22.056565 -515.49482 0 9400 -515.49482 -515.49482 0.3917903 0.76713805 0.3895957 0.018637167 -515.49482 0 9500 -515.49482 -515.49482 0.11024979 -0.0072951638 0.1779683 0.16007622 -515.49482 0 9600 -515.49482 -515.49482 0.12803854 0.23798862 0.17093878 -0.024811801 -515.49482 0 9700 -515.49482 -515.49482 0.19750185 0.081712216 0.32920799 0.18158535 -515.49482 0 9800 -515.49482 -515.49482 0.00062377523 0.00020869459 -0.0007474501 0.0024100812 -515.49482 0 9900 -515.49482 -515.49482 0.00025057391 0.00063007166 0.00062756716 -0.00050591708 -515.49482 0 9933 -515.49482 -515.49482 0.0001410526 0.0034084365 -0.0012720328 -0.0017132459 -515.49482 0 Loop time of 0.840158 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 = -515.493988022 -515.494823756 -515.494823756 Force two-norm initial, final = 0.590075 3.18372e-06 Force max component initial, final = 0.523032 2.68881e-06 Final line search alpha, max atom move = 1 2.68881e-06 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71376 | 0.71376 | 0.71376 | 0.0 | 84.96 Neigh | 0.025476 | 0.025476 | 0.025476 | 0.0 | 3.03 Comm | 0.024606 | 0.024606 | 0.024606 | 0.0 | 2.93 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.09 Other | | 0.07541 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 Neighbor list builds = 53 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 : 9933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9933 -515.46211 -515.46211 219.70469 143.21303 52.721949 463.17909 -515.46211 0 10000 -515.4624 -515.4624 0.2765671 0.047103892 0.35751159 0.42508581 -515.4624 0 10100 -515.46241 -515.46241 0.19174739 0.97552889 -0.059478038 -0.34080868 -515.46241 0 10200 -515.46241 -515.46241 0.064181846 -0.087066304 0.15841972 0.12119212 -515.46241 0 10261 -515.46241 -515.46241 0.013018997 0.018625591 0.0051234 0.015307999 -515.46241 0 Loop time of 0.383956 on 1 procs for 328 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 = -515.46210778 -515.462409291 -515.462409291 Force two-norm initial, final = 0.39093 3.16873e-05 Force max component initial, final = 0.365418 1.46951e-05 Final line search alpha, max atom move = 1 1.46951e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32217 | 0.32217 | 0.32217 | 0.0 | 83.91 Neigh | 0.016035 | 0.016035 | 0.016035 | 0.0 | 4.18 Comm | 0.011366 | 0.011366 | 0.011366 | 0.0 | 2.96 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.10 Other | | 0.03395 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 10261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10261 -515.46182 -515.46182 89.92942 129.01836 -123.41763 264.18753 -515.46182 0 10300 -515.46195 -515.46195 0.041424852 -2.5455558 1.6579026 1.0119277 -515.46195 0 10400 -515.46196 -515.46196 0.50252696 0.55343711 0.65311093 0.30103285 -515.46196 0 10500 -515.46196 -515.46196 0.49870303 0.49662106 0.58458028 0.41490775 -515.46196 0 10600 -515.46196 -515.46196 0.54820933 0.61549278 0.50375212 0.52538311 -515.46196 0 10700 -515.46196 -515.46196 0.0086100236 0.022130152 0.032139117 -0.028439198 -515.46196 0 10800 -515.46196 -515.46196 1.7208894e-05 0.00017379474 3.6924255e-05 -0.00015909232 -515.46196 0 10900 -515.46196 -515.46196 4.8745598e-06 4.1878395e-06 6.43679e-06 3.99905e-06 -515.46196 0 11000 -515.46196 -515.46196 -4.9689774e-08 -5.8718154e-09 8.5348541e-09 -1.5173236e-07 -515.46196 0 11044 -515.46196 -515.46196 -2.8972768e-08 -5.4686382e-08 -3.4588167e-08 2.3562452e-09 -515.46196 0 Loop time of 0.851324 on 1 procs for 783 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 = -515.461816578 -515.46196399 -515.46196399 Force two-norm initial, final = 0.255512 5.19498e-11 Force max component initial, final = 0.20845 4.31483e-11 Final line search alpha, max atom move = 1 4.31483e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73529 | 0.73529 | 0.73529 | 0.0 | 86.37 Neigh | 0.015249 | 0.015249 | 0.015249 | 0.0 | 1.79 Comm | 0.024219 | 0.024219 | 0.024219 | 0.0 | 2.84 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.09 Other | | 0.07562 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 11044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11044 -515.49002 -515.49002 -135.20901 -49.671964 -275.37689 -80.578172 -515.49002 0 11100 -515.49042 -515.49042 -2.2354147 3.0402952 24.935005 -34.681545 -515.49042 0 11200 -515.49043 -515.49043 -9.9681831 -4.0657197 -12.153908 -13.684922 -515.49043 0 11300 -515.49043 -515.49043 -1.3613955 -2.398039 -0.10492576 -1.5812219 -515.49043 0 11400 -515.49043 -515.49043 -0.030854141 -0.032064577 -0.028696638 -0.031801209 -515.49043 0 11500 -515.49043 -515.49043 7.3901332e-07 -5.7573894e-06 5.4769283e-06 2.4975011e-06 -515.49043 0 11600 -515.49043 -515.49043 -3.6730722e-07 -2.7505769e-07 -3.5052557e-07 -4.763384e-07 -515.49043 0 11638 -515.49043 -515.49043 -1.0703054e-09 -2.3914029e-09 -2.9562092e-09 2.1366961e-09 -515.49043 0 Loop time of 0.710713 on 1 procs for 594 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 = -515.490016677 -515.490434163 -515.490434163 Force two-norm initial, final = 0.253301 1.128e-11 Force max component initial, final = 0.217288 2.33262e-12 Final line search alpha, max atom move = 1 2.33262e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60215 | 0.60215 | 0.60215 | 0.0 | 84.73 Neigh | 0.02255 | 0.02255 | 0.02255 | 0.0 | 3.17 Comm | 0.020951 | 0.020951 | 0.020951 | 0.0 | 2.95 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.09 Other | | 0.0643 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 11638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11638 -515.53822 -515.53822 -398.74304 -296.92173 -395.1529 -504.1545 -515.53822 0 11700 -515.53942 -515.53942 3.6311624 9.9873701 14.205395 -13.299278 -515.53942 0 11800 -515.53945 -515.53945 -6.0699515 -12.54879 -7.2553664 1.5943022 -515.53945 0 11900 -515.53945 -515.53945 1.1144704 3.0449672 0.36144353 -0.062999561 -515.53945 0 12000 -515.53945 -515.53945 0.18464951 0.38668869 0.044345819 0.122914 -515.53945 0 12100 -515.53945 -515.53945 -0.00047810749 0.0012612111 -0.0027877737 9.2240163e-05 -515.53945 0 12200 -515.53945 -515.53945 -9.1638143e-07 -7.4352446e-07 -7.4114609e-07 -1.2644737e-06 -515.53945 0 12300 -515.53945 -515.53945 -1.999933e-09 -7.8670672e-09 2.7645416e-08 -2.5778147e-08 -515.53945 0 12307 -515.53945 -515.53945 3.2171858e-09 -3.0691843e-09 3.148478e-11 1.2689257e-08 -515.53945 0 Loop time of 0.768843 on 1 procs for 669 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 = -515.538216584 -515.539453605 -515.539453605 Force two-norm initial, final = 0.586138 1.15317e-11 Force max component initial, final = 0.397777 1.00106e-11 Final line search alpha, max atom move = 1 1.00106e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63747 | 0.63747 | 0.63747 | 0.0 | 82.91 Neigh | 0.041565 | 0.041565 | 0.041565 | 0.0 | 5.41 Comm | 0.023001 | 0.023001 | 0.023001 | 0.0 | 2.99 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.09 Other | | 0.066 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 12307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12307 -515.59685 -515.59685 -510.64705 -281.71966 -500.27617 -749.94533 -515.59685 0 12400 -515.5988 -515.5988 -7.2993461 4.0455092 4.3230772 -30.266625 -515.5988 0 12500 -515.59884 -515.59884 -5.0024402 11.897094 8.5661562 -35.470571 -515.59884 0 12600 -515.59886 -515.59886 5.2197462 6.5230126 6.3772386 2.7589874 -515.59886 0 12700 -515.59887 -515.59887 2.8960653 8.4258719 -0.22129308 0.48361715 -515.59887 0 12800 -515.59887 -515.59887 0.079436908 0.080298249 0.090888926 0.06712355 -515.59887 0 12846 -515.59887 -515.59887 0.00040524737 -0.0015891271 -0.0019236867 0.0047285559 -515.59887 0 Loop time of 0.743714 on 1 procs for 539 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 = -515.596853364 -515.598867444 -515.598867444 Force two-norm initial, final = 0.778757 7.23014e-06 Force max component initial, final = 0.591577 3.72964e-06 Final line search alpha, max atom move = 1 3.72964e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51241 | 0.51241 | 0.51241 | 0.0 | 68.90 Neigh | 0.14939 | 0.14939 | 0.14939 | 0.0 | 20.09 Comm | 0.027192 | 0.027192 | 0.027192 | 0.0 | 3.66 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.08 Other | | 0.05403 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20246 ave 20246 max 20246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20246 Ave neighs/atom = 174.534 Neighbor list builds = 290 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12846 -515.65718 -515.65718 -450.25511 33.670372 -576.43313 -808.00255 -515.65718 0 12900 -515.65936 -515.65936 -17.599371 -10.279145 5.3945749 -47.913544 -515.65936 0 13000 -515.65943 -515.65943 -0.35149149 0.51502457 -0.82517962 -0.74431943 -515.65943 0 13100 -515.65943 -515.65943 -0.8620424 -1.3307612 1.3723344 -2.6277004 -515.65943 0 13200 -515.65943 -515.65943 -0.067437606 -0.064840557 -0.046100045 -0.091372215 -515.65943 0 13300 -515.65943 -515.65943 -0.0018583299 0.0042105755 -0.0056394881 -0.0041460772 -515.65943 0 13400 -515.65943 -515.65943 -0.00046236323 -0.0034173259 0.0014261567 0.00060407946 -515.65943 0 13500 -515.65943 -515.65943 -5.3040311e-06 -1.9275555e-06 -6.9324878e-06 -7.0520499e-06 -515.65943 0 13600 -515.65943 -515.65943 -5.1176612e-08 1.1233726e-07 -2.0177333e-07 -6.4093762e-08 -515.65943 0 13620 -515.65943 -515.65943 -7.5339684e-09 -3.3591905e-08 1.3282213e-08 -2.2922136e-09 -515.65943 0 Loop time of 0.934616 on 1 procs for 774 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 = -515.657176232 -515.659427446 -515.659427446 Force two-norm initial, final = 0.816618 7.92017e-11 Force max component initial, final = 0.637195 2.64817e-11 Final line search alpha, max atom move = 1 2.64817e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78223 | 0.78223 | 0.78223 | 0.0 | 83.70 Neigh | 0.039672 | 0.039672 | 0.039672 | 0.0 | 4.24 Comm | 0.027756 | 0.027756 | 0.027756 | 0.0 | 2.97 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.09 Other | | 0.08393 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 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 : 13620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13620 -515.71103 -515.71103 -306.20267 458.89077 -620.98051 -756.51827 -515.71103 0 13700 -515.71312 -515.71312 12.335058 35.508754 22.414033 -20.917613 -515.71312 0 13800 -515.71316 -515.71316 4.9109294 -2.5246427 -1.5333231 18.790754 -515.71316 0 13900 -515.71316 -515.71316 -8.3914985 -5.3279455 -5.7009012 -14.145649 -515.71316 0 14000 -515.71316 -515.71316 -0.57204053 -0.61660178 -0.73204154 -0.36747826 -515.71316 0 14100 -515.71316 -515.71316 -0.16183632 -0.088014693 -0.13632758 -0.26116669 -515.71316 0 14200 -515.71316 -515.71316 -0.00028516408 -0.00012454792 -8.6273016e-05 -0.00064467129 -515.71316 0 14300 -515.71316 -515.71316 -3.5080459e-07 -4.8911005e-07 -1.9373656e-07 -3.6956717e-07 -515.71316 0 14400 -515.71316 -515.71316 -4.3909055e-08 -9.9632184e-08 6.2973737e-08 -9.5068717e-08 -515.71316 0 14410 -515.71316 -515.71316 -6.3468132e-09 -1.7761907e-08 4.5814959e-09 -5.8600284e-09 -515.71316 0 Loop time of 0.962544 on 1 procs for 790 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 = -515.71102724 -515.713161264 -515.713161264 Force two-norm initial, final = 0.878117 1.66357e-11 Force max component initial, final = 0.596439 1.3997e-11 Final line search alpha, max atom move = 1 1.3997e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75092 | 0.75092 | 0.75092 | 0.0 | 78.01 Neigh | 0.10045 | 0.10045 | 0.10045 | 0.0 | 10.44 Comm | 0.031079 | 0.031079 | 0.031079 | 0.0 | 3.23 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.09 Other | | 0.0791 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 Neighbor list builds = 208 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14410 -515.75149 -515.75149 -168.90965 762.99901 -646.73586 -622.99211 -515.75149 0 14500 -515.75317 -515.75317 -40.163693 -22.592346 -37.267689 -60.631045 -515.75317 0 14600 -515.75321 -515.75321 -10.312295 0.21321141 -2.3405072 -28.80959 -515.75321 0 14700 -515.75323 -515.75323 -5.3065996 -0.51989848 -0.79483827 -14.605062 -515.75323 0 14800 -515.75323 -515.75323 2.6838031 -1.3475835 -0.16006819 9.559061 -515.75323 0 14900 -515.75323 -515.75323 0.30076164 0.37083016 0.29395046 0.23750431 -515.75323 0 15000 -515.75323 -515.75323 -0.0025684256 -0.023424379 -0.0036534773 0.01937258 -515.75323 0 15100 -515.75323 -515.75323 -0.00075223831 -0.00082073534 -0.00073440645 -0.00070157314 -515.75323 0 15123 -515.75323 -515.75323 5.7623303e-07 5.7789595e-06 1.1904237e-05 -1.5954497e-05 -515.75323 0 Loop time of 0.986366 on 1 procs for 713 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 = -515.75149404 -515.753229173 -515.753229173 Force two-norm initial, final = 0.944713 8.9453e-08 Force max component initial, final = 0.601428 2.40978e-08 Final line search alpha, max atom move = 1 2.40978e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6794 | 0.6794 | 0.6794 | 0.0 | 68.88 Neigh | 0.19909 | 0.19909 | 0.19909 | 0.0 | 20.18 Comm | 0.035924 | 0.035924 | 0.035924 | 0.0 | 3.64 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.08 Other | | 0.07102 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 Neighbor list builds = 366 Dangerous builds = 306 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15123 -515.77105 -515.77105 -59.708233 799.95315 -669.00755 -310.0703 -515.77105 0 15200 -515.77186 -515.77186 -13.433451 -31.412695 -14.881823 5.994166 -515.77186 0 15300 -515.7719 -515.7719 12.550722 9.113795 17.314138 11.224233 -515.7719 0 15400 -515.77191 -515.77191 1.2360939 2.9924927 5.3576844 -4.6418954 -515.77191 0 15500 -515.77191 -515.77191 -0.063234808 -0.91600146 -0.036580494 0.76287753 -515.77191 0 15600 -515.77191 -515.77191 -0.066229058 -0.080358561 -0.03596694 -0.082361674 -515.77191 0 15664 -515.77191 -515.77191 -0.00017108035 -0.00018824263 3.8576146e-05 -0.00036357458 -515.77191 0 Loop time of 0.643577 on 1 procs for 541 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 = -515.771054495 -515.771907552 -515.771907552 Force two-norm initial, final = 0.864018 7.07614e-07 Force max component initial, final = 0.630461 2.86566e-07 Final line search alpha, max atom move = 1 2.86566e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52733 | 0.52733 | 0.52733 | 0.0 | 81.94 Neigh | 0.040954 | 0.040954 | 0.040954 | 0.0 | 6.36 Comm | 0.01975 | 0.01975 | 0.01975 | 0.0 | 3.07 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.09 Other | | 0.05485 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 85 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 : 15664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15664 -515.75586 -515.75586 163.55416 754.40116 -672.90826 409.16959 -515.75586 0 15700 -515.75772 -515.75772 -25.644869 -16.868601 -65.666276 5.600271 -515.75772 0 15800 -515.75798 -515.75798 -3.1130852 6.681967 -0.44872165 -15.572501 -515.75798 0 15900 -515.75802 -515.75802 -0.88031984 -5.6866502 -0.38819252 3.4338832 -515.75802 0 16000 -515.75802 -515.75802 -0.012964579 -0.032585729 0.0093088303 -0.015616839 -515.75802 0 16100 -515.75802 -515.75802 -0.026908978 -0.020849841 -0.027863634 -0.032013458 -515.75802 0 16181 -515.75802 -515.75802 8.6948262e-05 0.00010428401 9.1820875e-05 6.4739903e-05 -515.75802 0 Loop time of 0.607087 on 1 procs for 517 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 = -515.755863744 -515.758020463 -515.758020463 Force two-norm initial, final = 0.882726 1.34849e-07 Force max component initial, final = 0.594517 8.21659e-08 Final line search alpha, max atom move = 1 8.21659e-08 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48324 | 0.48324 | 0.48324 | 0.0 | 79.60 Neigh | 0.054369 | 0.054369 | 0.054369 | 0.0 | 8.96 Comm | 0.019152 | 0.019152 | 0.019152 | 0.0 | 3.15 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.08 Other | | 0.04972 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 106 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 : 16181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16181 -515.69705 -515.69705 460.87766 783.56972 -675.20362 1274.2669 -515.69705 0 16200 -515.70185 -515.70185 -15.723073 -0.27425261 -74.598121 27.703154 -515.70185 0 16300 -515.70268 -515.70268 2.6881293 1.5334729 2.5946775 3.9362374 -515.70268 0 16400 -515.7027 -515.7027 -0.67426423 2.6113613 -2.5945755 -2.0395785 -515.7027 0 16500 -515.7027 -515.7027 -0.30275535 -0.019712765 -1.0471202 0.15856695 -515.7027 0 16600 -515.7027 -515.7027 0.0050127285 -0.0021116839 0.030070602 -0.012920733 -515.7027 0 16700 -515.7027 -515.7027 0.0045488109 -4.5929036e-05 0.0049087975 0.0087835643 -515.7027 0 16800 -515.7027 -515.7027 -0.0047776729 -0.0091025204 -0.0047344992 -0.00049599918 -515.7027 0 16900 -515.7027 -515.7027 6.7536235e-06 -0.00030223447 0.00061325807 -0.00029076273 -515.7027 0 17000 -515.7027 -515.7027 7.3514834e-08 7.1119639e-08 7.468724e-08 7.4737624e-08 -515.7027 0 17024 -515.7027 -515.7027 -1.5875827e-08 -2.3496686e-08 -1.4647969e-08 -9.4828273e-09 -515.7027 0 Loop time of 0.983609 on 1 procs for 843 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 = -515.697052726 -515.702699686 -515.702699686 Force two-norm initial, final = 1.34291 2.76785e-11 Force max component initial, final = 1.00431 1.85209e-11 Final line search alpha, max atom move = 1 1.85209e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8235 | 0.8235 | 0.8235 | 0.0 | 83.72 Neigh | 0.044266 | 0.044266 | 0.044266 | 0.0 | 4.50 Comm | 0.029002 | 0.029002 | 0.029002 | 0.0 | 2.95 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.09 Other | | 0.08579 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 17024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17024 -515.59682 -515.59682 621.2956 734.07233 -661.58428 1791.3988 -515.59682 0 17100 -515.60621 -515.60621 -0.59612767 -5.9263813 0.89053141 3.2474669 -515.60621 0 17200 -515.60626 -515.60626 1.8632223 0.9916111 5.2253229 -0.62726713 -515.60626 0 17300 -515.60627 -515.60627 -3.6865571 -5.2293893 -4.3972699 -1.4330122 -515.60627 0 17400 -515.60627 -515.60627 -0.017311689 -0.035960064 -0.02534608 0.0093710778 -515.60627 0 17500 -515.60627 -515.60627 -6.1138069e-05 -0.0001744513 0.00013802648 -0.0001469894 -515.60627 0 17600 -515.60627 -515.60627 -9.5264339e-08 -9.0578843e-08 -1.1291044e-07 -8.2303737e-08 -515.60627 0 17618 -515.60627 -515.60627 -1.11513e-09 3.8482028e-10 -3.073125e-09 -6.5708541e-10 -515.60627 0 Loop time of 0.666173 on 1 procs for 594 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 = -515.596816962 -515.606265568 -515.606265568 Force two-norm initial, final = 1.6889 6.85458e-12 Force max component initial, final = 1.41232 2.42445e-12 Final line search alpha, max atom move = 1 2.42445e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55517 | 0.55517 | 0.55517 | 0.0 | 83.34 Neigh | 0.034012 | 0.034012 | 0.034012 | 0.0 | 5.11 Comm | 0.019824 | 0.019824 | 0.019824 | 0.0 | 2.98 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.08 Other | | 0.05648 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 17618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17618 -515.46392 -515.46392 714.67446 627.09658 -590.53527 2107.4621 -515.46392 0 17700 -515.47582 -515.47582 6.4831986 10.244933 -2.8670172 12.07168 -515.47582 0 17800 -515.47591 -515.47591 -2.2468372 -0.49485019 -2.1234805 -4.122181 -515.47591 0 17900 -515.47591 -515.47591 -1.0549972 -3.3430197 0.49322792 -0.31519983 -515.47591 0 18000 -515.47591 -515.47591 -0.11049093 -0.072455367 -0.23866045 -0.020356968 -515.47591 0 18100 -515.47591 -515.47591 -0.0013947581 -0.0018744749 -0.0012622859 -0.0010475135 -515.47591 0 18200 -515.47591 -515.47591 -1.3319917e-05 -3.3403204e-06 -1.4314312e-05 -2.2305118e-05 -515.47591 0 18203 -515.47591 -515.47591 2.7701941e-06 -3.6459851e-06 1.7701782e-05 -5.7452148e-06 -515.47591 0 Loop time of 0.687576 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 = -515.46391887 -515.475911053 -515.475911053 Force two-norm initial, final = 1.89274 1.53919e-08 Force max component initial, final = 1.6621 1.39695e-08 Final line search alpha, max atom move = 1 1.39695e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56925 | 0.56925 | 0.56925 | 0.0 | 82.79 Neigh | 0.037819 | 0.037819 | 0.037819 | 0.0 | 5.50 Comm | 0.020535 | 0.020535 | 0.020535 | 0.0 | 2.99 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.09 Other | | 0.05923 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 18203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18203 -515.30672 -515.30672 751.35187 444.76474 -475.26564 2284.5565 -515.30672 0 18300 -515.31997 -515.31997 -80.393903 -47.692791 -30.792378 -162.69654 -515.31997 0 18400 -515.3201 -515.3201 -10.898198 -0.93792987 0.99100121 -32.747666 -515.3201 0 18500 -515.32012 -515.32012 -9.9741182 -3.2283527 -1.9848294 -24.709172 -515.32012 0 18600 -515.32013 -515.32013 1.1412118 0.6697066 0.77827493 1.9756538 -515.32013 0 18700 -515.32013 -515.32013 0.012977773 -0.078723619 0.15628744 -0.038630506 -515.32013 0 18800 -515.32013 -515.32013 0.0011579037 -0.00078374633 0.013541131 -0.009283674 -515.32013 0 18881 -515.32013 -515.32013 1.0871676e-05 3.9218744e-05 0.00013010867 -0.00013671238 -515.32013 0 Loop time of 1.0517 on 1 procs for 678 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 = -515.306724637 -515.320132656 -515.320132656 Force two-norm initial, final = 1.98781 2.43403e-07 Force max component initial, final = 1.80243 1.07843e-07 Final line search alpha, max atom move = 1 1.07843e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65401 | 0.65401 | 0.65401 | 0.0 | 62.19 Neigh | 0.28571 | 0.28571 | 0.28571 | 0.0 | 27.17 Comm | 0.041565 | 0.041565 | 0.041565 | 0.0 | 3.95 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.07 Other | | 0.06956 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20062 ave 20062 max 20062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20062 Ave neighs/atom = 172.948 Neighbor list builds = 558 Dangerous builds = 506 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18881 -515.13229 -515.13229 737.03623 199.92563 -338.84511 2350.0282 -515.13229 0 18900 -515.14561 -515.14561 24.187247 -7.5026408 54.633884 25.430498 -515.14561 0 19000 -515.14628 -515.14628 -8.8950659 -7.8042973 -9.0612329 -9.8196674 -515.14628 0 19100 -515.14629 -515.14629 1.0686823 -0.4479216 -0.52194969 4.1759182 -515.14629 0 19200 -515.14629 -515.14629 -0.00021209699 -0.001885341 0.012709251 -0.0114602 -515.14629 0 19300 -515.14629 -515.14629 8.7041236e-06 0.00020137285 -0.00018176965 6.5091713e-06 -515.14629 0 19400 -515.14629 -515.14629 -1.0937896e-07 -2.4196926e-08 -4.4775452e-08 -2.5916451e-07 -515.14629 0 19442 -515.14629 -515.14629 -1.1361362e-09 -3.5814161e-09 -7.9528755e-09 8.1258831e-09 -515.14629 0 Loop time of 0.660545 on 1 procs for 561 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 = -515.132290216 -515.146290302 -515.146290302 Force two-norm initial, final = 2.00569 2.13071e-11 Force max component initial, final = 1.85473 6.41228e-12 Final line search alpha, max atom move = 1 6.41228e-12 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55184 | 0.55184 | 0.55184 | 0.0 | 83.54 Neigh | 0.030507 | 0.030507 | 0.030507 | 0.0 | 4.62 Comm | 0.01963 | 0.01963 | 0.01963 | 0.0 | 2.97 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.09 Other | | 0.05784 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 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 : 19442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19442 -514.94845 -514.94845 650.0972 -137.35162 -225.53769 2313.1809 -514.94845 0 19500 -514.96201 -514.96201 -14.440235 -17.203155 23.682193 -49.799743 -514.96201 0 19600 -514.96211 -514.96211 8.6046366 11.044192 5.1237865 9.6459312 -514.96211 0 19700 -514.96211 -514.96211 1.0858489 2.6778833 6.4832365 -5.903573 -514.96211 0 19800 -514.96211 -514.96211 0.71092154 0.74549911 0.95523103 0.43203449 -514.96211 0 19900 -514.96211 -514.96211 -0.14574327 -0.31760353 -0.14319569 0.023569424 -514.96211 0 20000 -514.96211 -514.96211 -0.010059464 -0.020497443 -0.0059821834 -0.0036987663 -514.96211 0 20100 -514.96211 -514.96211 -0.0049254375 -0.0020568489 -0.0086755 -0.0040439637 -514.96211 0 20200 -514.96211 -514.96211 -3.4783795e-05 -5.3320471e-05 -1.5612887e-05 -3.5418027e-05 -514.96211 0 20285 -514.96211 -514.96211 1.6910644e-08 4.7326805e-08 2.5201266e-09 8.8500042e-10 -514.96211 0 Loop time of 0.955442 on 1 procs for 843 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 = -514.948453542 -514.962114371 -514.962114371 Force two-norm initial, final = 1.96679 5.89672e-11 Force max component initial, final = 1.82625 3.73821e-11 Final line search alpha, max atom move = 1 3.73821e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7992 | 0.7992 | 0.7992 | 0.0 | 83.65 Neigh | 0.04384 | 0.04384 | 0.04384 | 0.0 | 4.59 Comm | 0.028267 | 0.028267 | 0.028267 | 0.0 | 2.96 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0014277 | 0.0014277 | 0.0014277 | 0.0 | 0.15 Other | | 0.0825 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 20285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20285 -514.7631 -514.7631 512.47444 -526.21148 -155.62415 2219.259 -514.7631 0 20300 -514.77473 -514.77473 -2.9087018 -6.0685549 32.355495 -35.013045 -514.77473 0 20400 -514.77572 -514.77572 -10.399126 -16.389855 -0.35161308 -14.455909 -514.77572 0 20500 -514.77573 -514.77573 -1.1340491 -2.4358832 -0.48891896 -0.4773452 -514.77573 0 20600 -514.77573 -514.77573 0.36917574 0.76666664 0.2373652 0.10349539 -514.77573 0 20700 -514.77573 -514.77573 -0.4509756 -1.0160137 0.33720878 -0.67412183 -514.77573 0 20800 -514.77573 -514.77573 -0.078845687 -0.14966389 -0.12051454 0.033641365 -514.77573 0 20900 -514.77573 -514.77573 -0.012964665 -0.031931401 0.0017570336 -0.0087196277 -514.77573 0 21000 -514.77573 -514.77573 -4.8529928e-05 -7.2975795e-05 -1.0553582e-06 -7.155863e-05 -514.77573 0 21002 -514.77573 -514.77573 -0.00048865985 0.0022762485 -0.0031903403 -0.00055188771 -514.77573 0 Loop time of 0.837793 on 1 procs for 717 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 = -514.763099477 -514.775726127 -514.775726127 Force two-norm initial, final = 1.92681 3.13902e-06 Force max component initial, final = 1.7526 2.51989e-06 Final line search alpha, max atom move = 1 2.51989e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69582 | 0.69582 | 0.69582 | 0.0 | 83.05 Neigh | 0.043422 | 0.043422 | 0.043422 | 0.0 | 5.18 Comm | 0.025032 | 0.025032 | 0.025032 | 0.0 | 2.99 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.09 Other | | 0.07255 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 21002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21002 -514.58549 -514.58549 434.23131 -767.48148 -101.18183 2171.3572 -514.58549 0 21100 -514.59741 -514.59741 -40.161735 -38.043338 -29.5344 -52.907467 -514.59741 0 21200 -514.59746 -514.59746 -2.5350314 -6.9690242 0.24251343 -0.87858334 -514.59746 0 21300 -514.59747 -514.59747 -0.29925856 -0.30904831 -0.26849604 -0.32023132 -514.59747 0 21400 -514.59747 -514.59747 -0.029543015 -0.02693134 -0.011587281 -0.050110425 -514.59747 0 21500 -514.59747 -514.59747 -2.3036557e-08 5.0042926e-05 -2.514841e-05 -2.4963626e-05 -514.59747 0 21600 -514.59747 -514.59747 8.8520332e-07 9.9181212e-07 -2.6529186e-07 1.9290897e-06 -514.59747 0 21642 -514.59747 -514.59747 2.1440419e-10 -2.4002476e-11 6.8661222e-09 -6.1989071e-09 -514.59747 0 Loop time of 0.788757 on 1 procs for 640 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 = -514.585488525 -514.597466092 -514.597466092 Force two-norm initial, final = 1.93056 1.85157e-11 Force max component initial, final = 1.71519 5.63524e-12 Final line search alpha, max atom move = 1 5.63524e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62691 | 0.62691 | 0.62691 | 0.0 | 79.48 Neigh | 0.069946 | 0.069946 | 0.069946 | 0.0 | 8.87 Comm | 0.024917 | 0.024917 | 0.024917 | 0.0 | 3.16 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.08 Other | | 0.06619 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 125 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21642 -514.42919 -514.42919 491.65772 -695.60145 -33.511107 2204.0857 -514.42919 0 21700 -514.44105 -514.44105 -13.302683 -38.439053 0.34914696 -1.8181424 -514.44105 0 21800 -514.44125 -514.44125 9.2249853 7.8764933 13.894117 5.9043457 -514.44125 0 21900 -514.44125 -514.44125 0.25067377 0.56601428 -6.2491474 6.4351544 -514.44125 0 22000 -514.44126 -514.44126 -0.005184181 -0.64887465 0.73197746 -0.098655357 -514.44126 0 22100 -514.44126 -514.44126 -0.048847447 -0.041396601 -0.054133333 -0.051012408 -514.44126 0 22200 -514.44126 -514.44126 -0.0017063295 -0.0010385499 -0.0021704042 -0.0019100342 -514.44126 0 22287 -514.44126 -514.44126 0.00012265842 0.00021126898 3.8289345e-05 0.00011841693 -514.44126 0 Loop time of 0.787383 on 1 procs for 645 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 = -514.429190685 -514.441256976 -514.441256976 Force two-norm initial, final = 1.9286 2.4829e-07 Force max component initial, final = 1.74149 1.67031e-07 Final line search alpha, max atom move = 1 1.67031e-07 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63213 | 0.63213 | 0.63213 | 0.0 | 80.28 Neigh | 0.06367 | 0.06367 | 0.06367 | 0.0 | 8.09 Comm | 0.024495 | 0.024495 | 0.024495 | 0.0 | 3.11 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.08 Other | | 0.0663 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 118 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 : 22287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22287 -514.30621 -514.30621 486.17308 -517.27667 -12.143775 1987.9397 -514.30621 0 22300 -514.31473 -514.31473 342.79611 49.134496 823.58461 155.66922 -514.31473 0 22400 -514.31608 -514.31608 47.945434 47.597535 50.91912 45.319646 -514.31608 0 22500 -514.31609 -514.31609 -2.9327184 -6.1422764 1.8406618 -4.4965408 -514.31609 0 22600 -514.31609 -514.31609 2.5051596 2.4518371 0.76008428 4.3035574 -514.31609 0 22700 -514.31609 -514.31609 -0.034820369 -0.36411421 0.052626689 0.20702642 -514.31609 0 22779 -514.31609 -514.31609 0.00518575 0.0037180594 0.0031638558 0.0086753348 -514.31609 0 Loop time of 0.568788 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 = -514.306207138 -514.316094786 -514.316094786 Force two-norm initial, final = 1.71582 8.01073e-06 Force max component initial, final = 1.57127 6.85643e-06 Final line search alpha, max atom move = 1 6.85643e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46221 | 0.46221 | 0.46221 | 0.0 | 81.26 Neigh | 0.041314 | 0.041314 | 0.041314 | 0.0 | 7.26 Comm | 0.017514 | 0.017514 | 0.017514 | 0.0 | 3.08 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.09 Other | | 0.04711 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 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 : 22779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22779 -514.21283 -514.21283 348.11715 -402.92802 -42.10173 1489.3812 -514.21283 0 22800 -514.21839 -514.21839 32.792697 26.758458 52.493068 19.126564 -514.21839 0 22900 -514.21892 -514.21892 -33.946837 -78.121777 -64.401264 40.682529 -514.21892 0 23000 -514.21895 -514.21895 1.0392668 1.0808394 1.1790212 0.85793976 -514.21895 0 23100 -514.21896 -514.21896 -0.030899479 -0.0018536933 -0.095210925 0.0043661818 -514.21896 0 23200 -514.21896 -514.21896 -0.0027854906 -0.0053378188 0.0035962502 -0.0066149031 -514.21896 0 23239 -514.21896 -514.21896 3.6701343e-06 0.0015828115 -0.0017470561 0.00017525502 -514.21896 0 Loop time of 0.55777 on 1 procs for 460 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 = -514.212830296 -514.218955256 -514.218955256 Force two-norm initial, final = 1.29722 1.8779e-06 Force max component initial, final = 1.17763 1.38161e-06 Final line search alpha, max atom move = 1 1.38161e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44879 | 0.44879 | 0.44879 | 0.0 | 80.46 Neigh | 0.044303 | 0.044303 | 0.044303 | 0.0 | 7.94 Comm | 0.017472 | 0.017472 | 0.017472 | 0.0 | 3.13 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.09 Other | | 0.04659 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 23239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23239 -514.13827 -514.13827 191.21401 -303.18158 -55.562751 932.38637 -514.13827 0 23300 -514.14105 -514.14105 -18.469279 -33.571254 5.247189 -27.083771 -514.14105 0 23400 -514.14108 -514.14108 -9.9661225 -9.3128531 -8.5072572 -12.078257 -514.14108 0 23500 -514.14108 -514.14108 3.8881545 10.491985 10.441492 -9.2690144 -514.14108 0 23600 -514.14108 -514.14108 -0.86736673 -2.3296506 0.49802556 -0.77047511 -514.14108 0 23700 -514.14109 -514.14109 0.059462537 0.56461765 -0.040343966 -0.34588607 -514.14109 0 23800 -514.14109 -514.14109 0.13465778 -0.17237663 -0.31467889 0.89102886 -514.14109 0 23900 -514.14109 -514.14109 -0.033283044 0.080831926 0.011893508 -0.19257457 -514.14109 0 24000 -514.14109 -514.14109 -0.0027274385 -0.014977403 -0.022574953 0.029370041 -514.14109 0 24063 -514.14109 -514.14109 4.49071e-05 2.2593747e-05 -0.000828605 0.00094073255 -514.14109 0 Loop time of 0.963837 on 1 procs for 824 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 = -514.138265106 -514.141086113 -514.141086113 Force two-norm initial, final = 0.838534 1.0247e-06 Force max component initial, final = 0.737407 7.43973e-07 Final line search alpha, max atom move = 1 7.43973e-07 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80397 | 0.80397 | 0.80397 | 0.0 | 83.41 Neigh | 0.046156 | 0.046156 | 0.046156 | 0.0 | 4.79 Comm | 0.028514 | 0.028514 | 0.028514 | 0.0 | 2.96 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.09 Other | | 0.08417 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 24063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24063 -514.07699 -514.07699 168.40448 -83.885982 -11.705252 600.80467 -514.07699 0 24100 -514.07848 -514.07848 -17.11525 43.178228 -21.602991 -72.920986 -514.07848 0 24200 -514.0785 -514.0785 8.6269163 9.3769279 3.9942091 12.509612 -514.0785 0 24300 -514.07851 -514.07851 -0.18980542 -0.16935287 -0.13114704 -0.26891636 -514.07851 0 24400 -514.07851 -514.07851 0.039324268 0.034472326 0.044547133 0.038953344 -514.07851 0 24485 -514.07851 -514.07851 -0.00078706732 0.0021410858 0.0097225716 -0.014224859 -514.07851 0 Loop time of 0.49142 on 1 procs for 422 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 = -514.07699362 -514.078505462 -514.078505462 Force two-norm initial, final = 0.537504 1.44788e-05 Force max component initial, final = 0.475229 1.1252e-05 Final line search alpha, max atom move = 1 1.1252e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41629 | 0.41629 | 0.41629 | 0.0 | 84.71 Neigh | 0.016357 | 0.016357 | 0.016357 | 0.0 | 3.33 Comm | 0.014517 | 0.014517 | 0.014517 | 0.0 | 2.95 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.09 Other | | 0.04374 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 24485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24485 -514.03265 -514.03265 186.87294 136.06326 32.890438 391.66514 -514.03265 0 24500 -514.0334 -514.0334 -47.4036 -35.79333 -29.340153 -77.077318 -514.0334 0 24600 -514.03343 -514.03343 -0.24992341 -1.3762048 0.43829992 0.18813466 -514.03343 0 24700 -514.03343 -514.03343 0.027653983 0.27858035 0.2136014 -0.4092198 -514.03343 0 24775 -514.03343 -514.03343 -0.0023256232 -0.0059473188 0.0036552706 -0.0046848213 -514.03343 0 Loop time of 0.33233 on 1 procs for 290 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 = -514.032646671 -514.033434135 -514.033434135 Force two-norm initial, final = 0.373698 6.7231e-06 Force max component initial, final = 0.309838 4.70507e-06 Final line search alpha, max atom move = 1 4.70507e-06 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27526 | 0.27526 | 0.27526 | 0.0 | 82.83 Neigh | 0.018391 | 0.018391 | 0.018391 | 0.0 | 5.53 Comm | 0.0098939 | 0.0098939 | 0.0098939 | 0.0 | 2.98 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.09 Other | | 0.02842 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 24775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24775 -514.00931 -514.00931 155.85231 204.55819 40.107531 222.8912 -514.00931 0 24800 -514.00959 -514.00959 -2.214341 8.1279434 -9.8997353 -4.8712312 -514.00959 0 24900 -514.00959 -514.00959 0.55583095 1.004691 -0.40369318 1.066495 -514.00959 0 25000 -514.00959 -514.00959 -0.022220852 -0.021559633 -0.028344791 -0.016758132 -514.00959 0 25100 -514.00959 -514.00959 -0.00069376452 -0.0016733344 0.0014599522 -0.0018679113 -514.00959 0 25200 -514.00959 -514.00959 -4.6003073e-08 -5.408726e-07 -4.1913917e-07 8.2200255e-07 -514.00959 0 25282 -514.00959 -514.00959 -3.1618272e-09 -1.3594273e-08 -1.1219308e-08 1.5328099e-08 -514.00959 0 Loop time of 0.56516 on 1 procs for 507 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 = -514.009308578 -514.00959457 -514.00959457 Force two-norm initial, final = 0.263522 2.01938e-11 Force max component initial, final = 0.176346 1.21283e-11 Final line search alpha, max atom move = 1 1.21283e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48733 | 0.48733 | 0.48733 | 0.0 | 86.23 Neigh | 0.0097275 | 0.0097275 | 0.0097275 | 0.0 | 1.72 Comm | 0.016113 | 0.016113 | 0.016113 | 0.0 | 2.85 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.09 Other | | 0.05138 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 25282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25282 -514.00895 -514.00895 -10.572419 12.514937 -23.800351 -20.431844 -514.00895 0 25300 -514.00901 -514.00901 1.4453311 2.1269741 -0.13028133 2.3393005 -514.00901 0 25400 -514.00901 -514.00901 -0.062631043 -0.56765293 0.18174634 0.19801346 -514.00901 0 25500 -514.00901 -514.00901 -0.00064312442 0.0025742412 -0.0041927477 -0.00031086674 -514.00901 0 25600 -514.00901 -514.00901 -0.0019810816 -0.0017167862 -0.00089677172 -0.0033296869 -514.00901 0 25700 -514.00901 -514.00901 -1.6907115e-07 -1.0364829e-06 7.5197503e-07 -2.2270559e-07 -514.00901 0 25706 -514.00901 -514.00901 1.3592141e-07 1.180198e-06 -8.6889619e-07 9.6462389e-08 -514.00901 0 Loop time of 0.465464 on 1 procs for 424 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 = -514.008950802 -514.009006515 -514.009006515 Force two-norm initial, final = 0.0571897 2.54828e-09 Force max component initial, final = 0.0188321 9.33821e-10 Final line search alpha, max atom move = 1 9.33821e-10 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40615 | 0.40615 | 0.40615 | 0.0 | 87.26 Neigh | 0.0034819 | 0.0034819 | 0.0034819 | 0.0 | 0.75 Comm | 0.013021 | 0.013021 | 0.013021 | 0.0 | 2.80 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.10 Other | | 0.04225 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 25706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25706 -514.03148 -514.03148 -178.98226 -191.20955 -84.151044 -261.58618 -514.03148 0 25800 -514.03178 -514.03178 -3.1616302 5.561106 -5.993678 -9.0523185 -514.03178 0 25900 -514.03178 -514.03178 0.063103175 -0.16866849 0.19869136 0.15928666 -514.03178 0 26000 -514.03178 -514.03178 0.16027802 0.15548453 0.07021165 0.2551379 -514.03178 0 26100 -514.03178 -514.03178 0.00039362885 0.00012265017 0.00057927094 0.00047896544 -514.03178 0 26191 -514.03178 -514.03178 -6.5354136e-05 -5.8437073e-05 -6.7746404e-05 -6.9878931e-05 -514.03178 0 Loop time of 0.552236 on 1 procs for 485 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 = -514.031484777 -514.031784013 -514.031784013 Force two-norm initial, final = 0.284725 1.20813e-07 Force max component initial, final = 0.20698 5.52869e-08 Final line search alpha, max atom move = 1 5.52869e-08 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46532 | 0.46532 | 0.46532 | 0.0 | 84.26 Neigh | 0.021338 | 0.021338 | 0.021338 | 0.0 | 3.86 Comm | 0.016237 | 0.016237 | 0.016237 | 0.0 | 2.94 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.09 Other | | 0.04874 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 26191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26191 -514.07531 -514.07531 -236.50426 -178.53786 -67.254148 -463.72077 -514.07531 0 26200 -514.07607 -514.07607 -231.2994 -56.433513 -298.58312 -338.88157 -514.07607 0 26300 -514.07617 -514.07617 1.7488299 0.027581538 2.2861519 2.9327564 -514.07617 0 26400 -514.07617 -514.07617 0.83988122 1.6166657 -1.8750702 2.7780482 -514.07617 0 26500 -514.07617 -514.07617 0.17298902 0.54563656 -0.41267553 0.38600602 -514.07617 0 26600 -514.07617 -514.07617 -0.21861002 -0.31657729 -0.10376532 -0.23548746 -514.07617 0 26700 -514.07617 -514.07617 -0.0026094979 -0.0031486104 -0.0024882934 -0.0021915898 -514.07617 0 26746 -514.07617 -514.07617 -0.0001319892 -0.0012021917 -0.0020249083 0.0028311323 -514.07617 0 Loop time of 0.616923 on 1 procs for 555 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 = -514.075314767 -514.076171312 -514.076171312 Force two-norm initial, final = 0.433645 2.93235e-06 Force max component initial, final = 0.366879 2.23968e-06 Final line search alpha, max atom move = 1 2.23968e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53286 | 0.53286 | 0.53286 | 0.0 | 86.37 Neigh | 0.0095553 | 0.0095553 | 0.0095553 | 0.0 | 1.55 Comm | 0.017652 | 0.017652 | 0.017652 | 0.0 | 2.86 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.09 Other | | 0.05613 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 26746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26746 -514.13666 -514.13666 -218.96273 14.348902 -5.4266142 -665.81047 -514.13666 0 26800 -514.13825 -514.13825 -10.005712 -0.23488508 9.4866268 -39.268877 -514.13825 0 26900 -514.13827 -514.13827 -0.32771049 -1.4290013 -1.0425139 1.4883837 -514.13827 0 27000 -514.13827 -514.13827 0.10493914 -0.99523772 -0.37019946 1.6802546 -514.13827 0 27100 -514.13827 -514.13827 -0.048666262 -0.041762419 -0.068315003 -0.035921362 -514.13827 0 27200 -514.13827 -514.13827 -0.016419251 -0.062969835 -0.01509113 0.028803213 -514.13827 0 27300 -514.13827 -514.13827 -0.00013829463 0.00013757095 -0.0012940988 0.00074164392 -514.13827 0 27396 -514.13827 -514.13827 -1.8284206e-05 -2.7074907e-05 -1.674655e-05 -1.103116e-05 -514.13827 0 Loop time of 0.69792 on 1 procs for 650 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 = -514.136657712 -514.138266598 -514.138266598 Force two-norm initial, final = 0.576907 3.82401e-08 Force max component initial, final = 0.526686 2.14143e-08 Final line search alpha, max atom move = 1 2.14143e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58438 | 0.58438 | 0.58438 | 0.0 | 83.73 Neigh | 0.032102 | 0.032102 | 0.032102 | 0.0 | 4.60 Comm | 0.020759 | 0.020759 | 0.020759 | 0.0 | 2.97 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.09 Other | | 0.05992 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20238 ave 20238 max 20238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20238 Ave neighs/atom = 174.466 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 : 27396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27396 -514.21256 -514.21256 -185.27417 273.66882 55.88923 -885.38057 -514.21256 0 27400 -514.2146 -514.2146 113.43809 200.03226 393.1233 -252.84129 -514.2146 0 27500 -514.21523 -514.21523 -19.92746 -8.6754492 -8.7547405 -42.352191 -514.21523 0 27600 -514.21525 -514.21525 10.13367 11.001359 11.24108 8.158573 -514.21525 0 27700 -514.21525 -514.21525 6.1020907 3.8249819 3.7517277 10.729562 -514.21525 0 27800 -514.21525 -514.21525 -0.92155476 -3.2347101 0.91417108 -0.4441253 -514.21525 0 27900 -514.21525 -514.21525 -0.046549358 -0.14750997 -0.16799507 0.17585696 -514.21525 0 28000 -514.21525 -514.21525 0.016676363 -0.00030162245 0.055427501 -0.0050967896 -514.21525 0 28092 -514.21525 -514.21525 0.00015240422 0.00021371012 0.00030618431 -6.2681759e-05 -514.21525 0 Loop time of 0.832306 on 1 procs for 696 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 = -514.2125555 -514.215251242 -514.215251242 Force two-norm initial, final = 0.790036 3.49981e-07 Force max component initial, final = 0.700272 2.42144e-07 Final line search alpha, max atom move = 1 2.42144e-07 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65794 | 0.65794 | 0.65794 | 0.0 | 79.05 Neigh | 0.078154 | 0.078154 | 0.078154 | 0.0 | 9.39 Comm | 0.02652 | 0.02652 | 0.02652 | 0.0 | 3.19 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.09 Other | | 0.06881 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 150 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28092 -514.30457 -514.30457 -257.46614 433.7774 56.054728 -1262.2305 -514.30457 0 28100 -514.30855 -514.30855 -144.50964 -79.215379 -2.3656017 -351.94793 -514.30855 0 28200 -514.30981 -514.30981 -55.472738 -53.191433 -89.237445 -23.989334 -514.30981 0 28300 -514.30986 -514.30986 -8.9729872 -1.8500415 0.081743136 -25.150663 -514.30986 0 28400 -514.30987 -514.30987 -3.7632374 2.2225482 1.723266 -15.235526 -514.30987 0 28500 -514.30988 -514.30988 -0.13930952 -0.85546739 1.2437851 -0.80624632 -514.30988 0 28600 -514.30988 -514.30988 0.29898721 0.49529724 0.69264225 -0.29097784 -514.30988 0 28700 -514.30988 -514.30988 -0.11704838 0.035707116 0.15166721 -0.53851948 -514.30988 0 28800 -514.30988 -514.30988 0.0075222045 0.0070132436 0.011755564 0.0037978061 -514.30988 0 28900 -514.30988 -514.30988 -2.314759e-06 -5.7820884e-05 8.9058086e-06 4.1970799e-05 -514.30988 0 28982 -514.30988 -514.30988 3.3674783e-07 -8.5635751e-08 9.5614427e-07 1.3973497e-07 -514.30988 0 Loop time of 1.13026 on 1 procs for 890 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 = -514.304573431 -514.309882665 -514.309882665 Force two-norm initial, final = 1.12239 1.7389e-09 Force max component initial, final = 0.998187 7.55996e-10 Final line search alpha, max atom move = 1 7.55996e-10 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84685 | 0.84685 | 0.84685 | 0.0 | 74.93 Neigh | 0.15384 | 0.15384 | 0.15384 | 0.0 | 13.61 Comm | 0.038516 | 0.038516 | 0.038516 | 0.0 | 3.41 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.08 Other | | 0.08993 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 Neighbor list builds = 305 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28982 -514.42261 -514.42261 -436.52845 505.15125 -8.1370034 -1806.5996 -514.42261 0 29000 -514.43135 -514.43135 108.67642 125.03054 -154.08145 355.08017 -514.43135 0 29100 -514.43234 -514.43234 11.586527 -18.829629 35.753335 17.835875 -514.43234 0 29200 -514.43237 -514.43237 -3.1554358 -7.8235526 6.7926749 -8.4354297 -514.43237 0 29300 -514.43238 -514.43238 1.9203335 -0.61659606 4.9245743 1.4530223 -514.43238 0 29400 -514.43238 -514.43238 2.3962987 2.4215827 0.971205 3.7961084 -514.43238 0 29500 -514.43238 -514.43238 0.085808238 0.27633895 0.13375761 -0.15267185 -514.43238 0 29600 -514.43238 -514.43238 0.0057097437 -0.017675833 0.027922375 0.0068826882 -514.43238 0 29619 -514.43238 -514.43238 -0.013062909 0.00047538674 -0.019201648 -0.020462466 -514.43238 0 Loop time of 0.774919 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 = -514.422607602 -514.432377764 -514.432377764 Force two-norm initial, final = 1.5633 2.24554e-05 Force max component initial, final = 1.42834 1.61795e-05 Final line search alpha, max atom move = 1 1.61795e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61591 | 0.61591 | 0.61591 | 0.0 | 79.48 Neigh | 0.067574 | 0.067574 | 0.067574 | 0.0 | 8.72 Comm | 0.024743 | 0.024743 | 0.024743 | 0.0 | 3.19 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.08 Other | | 0.06589 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 130 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 : 29619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29619 -514.57632 -514.57632 -510.40722 625.58513 -9.1034205 -2147.7034 -514.57632 0 29700 -514.58878 -514.58878 20.238736 66.151296 85.155086 -90.590174 -514.58878 0 29800 -514.58893 -514.58893 2.7813357 3.8452958 -6.3692687 10.86798 -514.58893 0 29900 -514.58893 -514.58893 -1.4180733 -2.9083976 -5.8821666 4.5363443 -514.58893 0 30000 -514.58893 -514.58893 -1.2799625 -1.9839575 -1.138132 -0.71779806 -514.58893 0 30100 -514.58893 -514.58893 -0.47077763 -0.13958237 -0.71540001 -0.55735052 -514.58893 0 30200 -514.58893 -514.58893 -0.041280091 -0.28977491 0.1219519 0.043982745 -514.58893 0 30270 -514.58893 -514.58893 -0.040072685 -0.080753275 0.046463256 -0.085928036 -514.58893 0 Loop time of 0.803762 on 1 procs for 651 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 = -514.576324619 -514.588933953 -514.588933953 Force two-norm initial, final = 1.85657 0.000115518 Force max component initial, final = 1.69737 6.79205e-05 Final line search alpha, max atom move = 1 6.79205e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64921 | 0.64921 | 0.64921 | 0.0 | 80.77 Neigh | 0.05865 | 0.05865 | 0.05865 | 0.0 | 7.30 Comm | 0.025021 | 0.025021 | 0.025021 | 0.0 | 3.11 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.09 Other | | 0.07001 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 108 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 : 30270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30270 -514.76146 -514.76146 -501.51637 676.88831 61.830108 -2243.2675 -514.76146 0 30300 -514.77404 -514.77404 25.73717 33.293212 61.947592 -18.029295 -514.77404 0 30400 -514.77466 -514.77466 -6.6598272 5.6207181 -3.0779338 -22.522266 -514.77466 0 30500 -514.77467 -514.77467 -0.53311654 0.074589325 -0.86158341 -0.81235553 -514.77467 0 30600 -514.77467 -514.77467 -0.15846623 -0.43667084 0.06784293 -0.10657079 -514.77467 0 30700 -514.77467 -514.77467 0.04932976 -0.10050608 -0.072805714 0.32130107 -514.77467 0 30800 -514.77467 -514.77467 0.23125713 0.2167586 0.015873199 0.4611396 -514.77467 0 30900 -514.77467 -514.77467 0.096515441 0.14472322 -0.0086180588 0.15344116 -514.77467 0 31000 -514.77467 -514.77467 -0.015073245 0.03709432 -0.0065356461 -0.07577841 -514.77467 0 31071 -514.77467 -514.77467 0.049646929 0.034508657 0.095064415 0.019367714 -514.77467 0 Loop time of 0.903737 on 1 procs for 801 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 = -514.761464515 -514.774673325 -514.774673325 Force two-norm initial, final = 1.94594 8.18923e-05 Force max component initial, final = 1.77216 7.50812e-05 Final line search alpha, max atom move = 1 7.50812e-05 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74281 | 0.74281 | 0.74281 | 0.0 | 82.19 Neigh | 0.055271 | 0.055271 | 0.055271 | 0.0 | 6.12 Comm | 0.02759 | 0.02759 | 0.02759 | 0.0 | 3.05 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.09 Other | | 0.07711 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 31071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31071 -514.96463 -514.96463 -526.5225 505.97325 157.73593 -2243.2767 -514.96463 0 31100 -514.97762 -514.97762 40.498843 55.64431 30.503205 35.349013 -514.97762 0 31200 -514.97817 -514.97817 -8.3683342 -14.519744 -7.9414028 -2.6438559 -514.97817 0 31300 -514.97818 -514.97818 1.0603524 1.7750453 0.70789758 0.69811441 -514.97818 0 31400 -514.97818 -514.97818 -0.23920011 -0.89194478 0.44758633 -0.27324187 -514.97818 0 31500 -514.97818 -514.97818 -0.34691792 -0.45986586 -0.23007343 -0.35081446 -514.97818 0 31558 -514.97818 -514.97818 0.00087446707 -0.0022025428 0.0089251591 -0.0040992151 -514.97818 0 Loop time of 0.575915 on 1 procs for 487 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 = -514.964632336 -514.978176695 -514.978176695 Force two-norm initial, final = 1.92502 2.14294e-05 Force max component initial, final = 1.77156 7.04652e-06 Final line search alpha, max atom move = 1 7.04652e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4739 | 0.4739 | 0.4739 | 0.0 | 82.29 Neigh | 0.03356 | 0.03356 | 0.03356 | 0.0 | 5.83 Comm | 0.017653 | 0.017653 | 0.017653 | 0.0 | 3.07 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.08 Other | | 0.05017 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 31558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31558 -515.17449 -515.17449 -557.49385 227.15242 270.06035 -2169.6943 -515.17449 0 31600 -515.18764 -515.18764 -123.11539 36.513236 -169.88684 -235.97258 -515.18764 0 31700 -515.18798 -515.18798 36.091013 59.263637 8.0457984 40.963602 -515.18798 0 31800 -515.18799 -515.18799 4.4143126 -2.4967898 5.4613585 10.278369 -515.18799 0 31900 -515.18799 -515.18799 0.66750646 0.39272441 0.40062258 1.2091724 -515.18799 0 32000 -515.18799 -515.18799 0.075143066 0.15725575 -0.069451188 0.13762464 -515.18799 0 32100 -515.18799 -515.18799 -0.0082411451 -0.01252536 -0.0016318161 -0.010566259 -515.18799 0 32200 -515.18799 -515.18799 0.00084896982 -0.00030123806 0.0024533236 0.00039482395 -515.18799 0 32300 -515.18799 -515.18799 1.1587125e-05 0.00017260874 0.00013935511 -0.00027720248 -515.18799 0 32369 -515.18799 -515.18799 5.9273898e-08 1.4086502e-08 2.870093e-08 1.3503426e-07 -515.18799 0 Loop time of 0.923285 on 1 procs for 811 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 = -515.174493602 -515.187993431 -515.187993431 Force two-norm initial, final = 1.85065 2.32836e-10 Force max component initial, final = 1.71294 1.06631e-10 Final line search alpha, max atom move = 1 1.06631e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76288 | 0.76288 | 0.76288 | 0.0 | 82.63 Neigh | 0.050927 | 0.050927 | 0.050927 | 0.0 | 5.52 Comm | 0.027969 | 0.027969 | 0.027969 | 0.0 | 3.03 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.09 Other | | 0.08055 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 32369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32369 -515.37981 -515.37981 -538.85853 -4.9181752 409.49971 -2021.1571 -515.37981 0 32400 -515.39211 -515.39211 -58.451707 -32.843144 -24.987683 -117.52429 -515.39211 0 32500 -515.39241 -515.39241 6.6332865 -1.8575345 -0.53133704 22.288731 -515.39241 0 32600 -515.39243 -515.39243 1.6547597 -8.1619231 -9.2899909 22.416193 -515.39243 0 32700 -515.39245 -515.39245 1.6689939 0.61849385 2.089459 2.2990288 -515.39245 0 32800 -515.39245 -515.39245 -0.095228264 -0.072261187 -0.086561363 -0.12686224 -515.39245 0 32833 -515.39245 -515.39245 -0.012177564 -0.032491545 -0.035903782 0.031862635 -515.39245 0 Loop time of 0.67761 on 1 procs for 464 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 = -515.379810096 -515.392449184 -515.392449184 Force two-norm initial, final = 1.74493 5.95129e-05 Force max component initial, final = 1.59523 2.83274e-05 Final line search alpha, max atom move = 1 2.83274e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42825 | 0.42825 | 0.42825 | 0.0 | 63.20 Neigh | 0.17695 | 0.17695 | 0.17695 | 0.0 | 26.11 Comm | 0.026463 | 0.026463 | 0.026463 | 0.0 | 3.91 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.07 Other | | 0.04535 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4429 ave 4429 max 4429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20598 ave 20598 max 20598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20598 Ave neighs/atom = 177.569 Neighbor list builds = 360 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32833 -515.56877 -515.56877 -466.20765 -158.74454 554.40937 -1794.2878 -515.56877 0 32900 -515.57955 -515.57955 9.4855413 2.5307183 3.2938721 22.632033 -515.57955 0 33000 -515.57961 -515.57961 4.3325514 7.4111253 1.2754125 4.3111163 -515.57961 0 33100 -515.57961 -515.57961 2.9655259 3.3115175 1.9547046 3.6303556 -515.57961 0 33200 -515.57961 -515.57961 -0.002224139 -0.084692404 0.01141851 0.066601477 -515.57961 0 33300 -515.57961 -515.57961 -5.6785716e-05 -0.00013224819 -0.00011261336 7.4504399e-05 -515.57961 0 33327 -515.57961 -515.57961 1.0370312e-05 1.1398642e-05 9.761926e-06 9.9503667e-06 -515.57961 0 Loop time of 0.576305 on 1 procs for 494 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 = -515.568771984 -515.579608225 -515.579608225 Force two-norm initial, final = 1.59643 1.5699e-08 Force max component initial, final = 1.41583 8.9925e-09 Final line search alpha, max atom move = 1 8.9925e-09 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47322 | 0.47322 | 0.47322 | 0.0 | 82.11 Neigh | 0.034981 | 0.034981 | 0.034981 | 0.0 | 6.07 Comm | 0.017609 | 0.017609 | 0.017609 | 0.0 | 3.06 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.11 Other | | 0.04977 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 33327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33327 -515.72876 -515.72876 -358.29019 -264.884 656.18967 -1466.1763 -515.72876 0 33400 -515.73703 -515.73703 -104.76011 -135.13726 -60.941229 -118.20183 -515.73703 0 33500 -515.73707 -515.73707 1.3128654 6.1811455 -8.1329697 5.8904204 -515.73707 0 33600 -515.73707 -515.73707 -0.10628643 -0.1114309 -0.18597666 -0.02145174 -515.73707 0 33700 -515.73707 -515.73707 -0.0186247 0.30730733 0.0073995173 -0.37058095 -515.73707 0 33800 -515.73707 -515.73707 -0.0019699619 -0.0016606704 -0.0022186374 -0.0020305777 -515.73707 0 33900 -515.73707 -515.73707 -0.00010836238 -0.00011910601 -7.7413353e-05 -0.00012856778 -515.73707 0 34000 -515.73707 -515.73707 -2.4375531e-06 -1.7598797e-06 -2.6226389e-06 -2.9301407e-06 -515.73707 0 34093 -515.73707 -515.73707 1.6652639e-08 2.4914269e-08 2.522505e-08 -1.8140117e-10 -515.73707 0 Loop time of 0.903035 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 = -515.728759746 -515.737073838 -515.737073838 Force two-norm initial, final = 1.37909 3.12162e-11 Force max component initial, final = 1.15671 1.98928e-11 Final line search alpha, max atom move = 1 1.98928e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75439 | 0.75439 | 0.75439 | 0.0 | 83.54 Neigh | 0.039549 | 0.039549 | 0.039549 | 0.0 | 4.38 Comm | 0.027453 | 0.027453 | 0.027453 | 0.0 | 3.04 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.09 Other | | 0.08068 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 34093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34093 -515.84731 -515.84731 -245.17627 -339.14678 692.14552 -1088.5275 -515.84731 0 34100 -515.8519 -515.8519 -207.39293 -163.87624 -333.86508 -124.43748 -515.8519 0 34200 -515.85265 -515.85265 -0.043594445 -8.0591958 -6.1297106 14.058123 -515.85265 0 34300 -515.8527 -515.8527 -6.4246708 -5.5641438 -5.5504731 -8.1593954 -515.8527 0 34400 -515.85271 -515.85271 2.5583158 3.5421093 3.5274764 0.60536165 -515.85271 0 34500 -515.85271 -515.85271 -1.0335421 -1.2152375 -0.76114185 -1.1242471 -515.85271 0 34600 -515.85271 -515.85271 0.0024320153 0.10504329 0.30712029 -0.40486753 -515.85271 0 34700 -515.85271 -515.85271 -0.20603716 -0.35169926 -0.10192208 -0.16449012 -515.85271 0 34800 -515.85271 -515.85271 -0.035158106 0.39037269 1.1396857 -1.6355327 -515.85271 0 34900 -515.85271 -515.85271 0.03334968 0.0058351031 0.027284676 0.066929259 -515.85271 0 35000 -515.85271 -515.85271 0.0001666805 0.00026042516 -9.2648525e-05 0.00033226488 -515.85271 0 35100 -515.85271 -515.85271 1.2793465e-07 -5.8492736e-07 3.3207633e-07 6.3665497e-07 -515.85271 0 35200 -515.85271 -515.85271 -5.5412868e-07 -5.8889869e-07 -6.2972689e-07 -4.4376046e-07 -515.85271 0 35229 -515.85271 -515.85271 1.3474431e-08 1.6517533e-08 -2.436143e-08 4.8267189e-08 -515.85271 0 Loop time of 1.31591 on 1 procs for 1136 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 = -515.84731432 -515.852707763 -515.852707763 Force two-norm initial, final = 1.12337 4.86806e-11 Force max component initial, final = 0.858658 3.80825e-11 Final line search alpha, max atom move = 1 3.80825e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0217 | 1.0217 | 1.0217 | 0.0 | 77.64 Neigh | 0.14313 | 0.14313 | 0.14313 | 0.0 | 10.88 Comm | 0.043158 | 0.043158 | 0.043158 | 0.0 | 3.28 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.02 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.08 Other | | 0.1067 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 Neighbor list builds = 281 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35229 -515.91567 -515.91567 -116.51561 -371.77272 655.31076 -633.08487 -515.91567 0 35300 -515.91807 -515.91807 -7.198987 -26.112905 12.50612 -7.9901762 -515.91807 0 35400 -515.9181 -515.9181 -0.80316086 -2.2550985 0.14624312 -0.30062724 -515.9181 0 35500 -515.9181 -515.9181 -0.71347598 -1.2569141 -1.3156097 0.43209582 -515.9181 0 35600 -515.9181 -515.9181 1.1607387e-06 -0.0029179667 0.0025368265 0.00038462246 -515.9181 0 35700 -515.9181 -515.9181 -9.0649162e-07 -5.9862252e-06 4.0412093e-06 -7.7445888e-07 -515.9181 0 35738 -515.9181 -515.9181 1.7087721e-08 4.2532727e-08 6.1497613e-08 -5.2767176e-08 -515.9181 0 Loop time of 0.58294 on 1 procs for 509 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 = -515.915668968 -515.918097018 -515.918097018 Force two-norm initial, final = 0.816994 7.74598e-11 Force max component initial, final = 0.516882 4.84894e-11 Final line search alpha, max atom move = 1 4.84894e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48133 | 0.48133 | 0.48133 | 0.0 | 82.57 Neigh | 0.031967 | 0.031967 | 0.031967 | 0.0 | 5.48 Comm | 0.017757 | 0.017757 | 0.017757 | 0.0 | 3.05 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.09 Other | | 0.05124 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 35738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35738 -515.93483 -515.93483 -73.512694 -544.03491 569.97463 -246.47781 -515.93483 0 35800 -515.93544 -515.93544 16.70717 12.629368 36.599187 0.89295525 -515.93544 0 35900 -515.93545 -515.93545 0.91691005 2.5464285 -0.55739195 0.76169365 -515.93545 0 36000 -515.93545 -515.93545 -0.018004953 -0.0069643471 0.0085326838 -0.055583195 -515.93545 0 36100 -515.93545 -515.93545 -6.9641047e-05 -0.00054625123 0.0001114699 0.00022585818 -515.93545 0 36200 -515.93545 -515.93545 2.322791e-08 4.0983339e-07 2.3525878e-07 -5.7540844e-07 -515.93545 0 36273 -515.93545 -515.93545 -3.3082598e-09 5.2226565e-09 1.0450922e-08 -2.5598358e-08 -515.93545 0 Loop time of 0.614526 on 1 procs for 535 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 = -515.934833997 -515.935447733 -515.935447733 Force two-norm initial, final = 0.661348 3.0404e-11 Force max component initial, final = 0.449552 2.01909e-11 Final line search alpha, max atom move = 1 2.01909e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5174 | 0.5174 | 0.5174 | 0.0 | 84.19 Neigh | 0.023026 | 0.023026 | 0.023026 | 0.0 | 3.75 Comm | 0.018284 | 0.018284 | 0.018284 | 0.0 | 2.98 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.09 Other | | 0.05515 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 46 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 : 36273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36273 -515.92835 -515.92835 8.032649 -10.432508 -40.186344 74.716799 -515.92835 0 36300 -515.9284 -515.9284 0.74470666 0.61355084 0.83518988 0.78537924 -515.9284 0 36400 -515.9284 -515.9284 0.65826266 0.42240614 0.05912901 1.4932528 -515.9284 0 36500 -515.9284 -515.9284 0.33782259 0.40854908 0.083332214 0.52158647 -515.9284 0 36600 -515.9284 -515.9284 0.51315486 0.41742442 -0.015712769 1.1377529 -515.9284 0 36700 -515.9284 -515.9284 -0.0012987891 -0.0042488635 -0.0027185581 0.0030710541 -515.9284 0 36800 -515.9284 -515.9284 -0.00035218503 -0.00032894195 -0.00033483835 -0.0003927748 -515.9284 0 36827 -515.9284 -515.9284 -0.00013160585 -5.3300505e-05 6.2676825e-05 -0.00040419386 -515.9284 0 Loop time of 0.606251 on 1 procs for 554 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 = -515.928345645 -515.928403692 -515.928403692 Force two-norm initial, final = 0.0780571 4.07942e-07 Force max component initial, final = 0.0589286 3.18778e-07 Final line search alpha, max atom move = 1 3.18778e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52811 | 0.52811 | 0.52811 | 0.0 | 87.11 Neigh | 0.003978 | 0.003978 | 0.003978 | 0.0 | 0.66 Comm | 0.017283 | 0.017283 | 0.017283 | 0.0 | 2.85 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.09 Other | | 0.05618 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 36827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36827 -515.90509 -515.90509 -90.281129 -878.48504 540.08925 67.552396 -515.90509 0 36900 -515.9055 -515.9055 -2.2692795 -3.1954412 -1.3157193 -2.296678 -515.9055 0 37000 -515.9055 -515.9055 -0.11173308 -0.22608983 0.16596352 -0.27507294 -515.9055 0 37100 -515.9055 -515.9055 -0.24418633 -0.17137274 -0.29742528 -0.26376097 -515.9055 0 37200 -515.9055 -515.9055 0.0089434608 0.054418214 -0.037886002 0.01029817 -515.9055 0 37300 -515.9055 -515.9055 -8.8087432e-06 -5.5987585e-06 -1.2641729e-05 -8.185742e-06 -515.9055 0 37400 -515.9055 -515.9055 -5.1347988e-08 -7.344895e-09 4.0691368e-08 -1.8739044e-07 -515.9055 0 37445 -515.9055 -515.9055 1.6667582e-08 1.3807082e-08 1.3399892e-08 2.2795773e-08 -515.9055 0 Loop time of 0.693327 on 1 procs for 618 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 = -515.905085862 -515.905498595 -515.905498595 Force two-norm initial, final = 0.819062 2.50101e-11 Force max component initial, final = 0.692857 1.79772e-11 Final line search alpha, max atom move = 1 1.79772e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59779 | 0.59779 | 0.59779 | 0.0 | 86.22 Neigh | 0.010623 | 0.010623 | 0.010623 | 0.0 | 1.53 Comm | 0.01978 | 0.01978 | 0.01978 | 0.0 | 2.85 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.10 Other | | 0.06432 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 37445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37445 -515.85427 -515.85427 -140.98306 -1071.4012 503.35563 145.09634 -515.85427 0 37500 -515.85502 -515.85502 -2.2593901 -2.7740728 -1.5090073 -2.4950901 -515.85502 0 37600 -515.85502 -515.85502 -1.0848005 -0.94742791 -0.79168663 -1.5152871 -515.85502 0 37700 -515.85502 -515.85502 -1.1396399 -1.0763502 -1.3214161 -1.0211536 -515.85502 0 37800 -515.85502 -515.85502 0.20399194 0.67100608 -0.36081262 0.30178236 -515.85502 0 37900 -515.85502 -515.85502 -0.12784275 -0.16138225 -0.1053652 -0.11678081 -515.85502 0 38000 -515.85502 -515.85502 -0.00023674382 0.0017102897 -0.0011931635 -0.0012273576 -515.85502 0 38100 -515.85502 -515.85502 -3.658747e-05 -0.00011379712 8.3922637e-05 -7.9887922e-05 -515.85502 0 38145 -515.85502 -515.85502 7.2747795e-07 5.9527749e-07 2.8297404e-06 -1.242584e-06 -515.85502 0 Loop time of 0.741503 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 = -515.854266185 -515.855020053 -515.855020053 Force two-norm initial, final = 0.951114 2.6344e-09 Force max component initial, final = 0.844959 2.23079e-09 Final line search alpha, max atom move = 1 2.23079e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64081 | 0.64081 | 0.64081 | 0.0 | 86.42 Neigh | 0.012275 | 0.012275 | 0.012275 | 0.0 | 1.66 Comm | 0.02119 | 0.02119 | 0.02119 | 0.0 | 2.86 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.09 Other | | 0.0664 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 38145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38145 -515.78323 -515.78323 -33.099409 -879.30152 494.39268 285.61061 -515.78323 0 38200 -515.78433 -515.78433 0.12757487 1.2762266 11.788034 -12.681536 -515.78433 0 38300 -515.78433 -515.78433 1.0771731 1.1369771 1.1275505 0.96699177 -515.78433 0 38400 -515.78433 -515.78433 0.10882782 -0.21337595 0.2840953 0.25576413 -515.78433 0 38500 -515.78433 -515.78433 1.4329606 1.3486967 1.416428 1.533757 -515.78433 0 38600 -515.78433 -515.78433 0.068397564 0.12865009 -0.012169322 0.088711926 -515.78433 0 38700 -515.78433 -515.78433 0.0030174455 0.0028510458 0.011506187 -0.0053048962 -515.78433 0 38800 -515.78433 -515.78433 0.0033684536 0.0018458262 0.0055479224 0.0027116121 -515.78433 0 38900 -515.78433 -515.78433 6.9081968e-05 0.00010877705 0.0001072926 -8.8237438e-06 -515.78433 0 38990 -515.78433 -515.78433 1.5380131e-07 1.8812882e-07 5.103656e-08 2.2223856e-07 -515.78433 0 Loop time of 0.915427 on 1 procs for 845 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 = -515.783227561 -515.784334921 -515.784334921 Force two-norm initial, final = 0.849341 2.34217e-10 Force max component initial, final = 0.693391 1.75229e-10 Final line search alpha, max atom move = 1 1.75229e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79047 | 0.79047 | 0.79047 | 0.0 | 86.35 Neigh | 0.014238 | 0.014238 | 0.014238 | 0.0 | 1.56 Comm | 0.026514 | 0.026514 | 0.026514 | 0.0 | 2.90 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.09 Other | | 0.08319 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20338 ave 20338 max 20338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20338 Ave neighs/atom = 175.328 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 : 38990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38990 -515.69955 -515.69955 178.65456 -438.08371 479.29195 494.75543 -515.69955 0 39000 -515.70093 -515.70093 3.8571981 11.497407 -3.2401766 3.3143639 -515.70093 0 39100 -515.70103 -515.70103 -1.1535663 -3.7666622 0.53291621 -0.22695287 -515.70103 0 39200 -515.70104 -515.70104 -0.085288129 -0.064539676 -0.095418256 -0.095906453 -515.70104 0 39300 -515.70104 -515.70104 0.012631509 -0.0020419401 0.050846884 -0.010910418 -515.70104 0 39400 -515.70104 -515.70104 -1.2736981e-05 -5.2498908e-06 -1.6508637e-05 -1.6452415e-05 -515.70104 0 39500 -515.70104 -515.70104 4.9820155e-07 5.3107064e-07 3.4701603e-07 6.1651799e-07 -515.70104 0 39559 -515.70104 -515.70104 4.2962592e-09 5.6960752e-09 6.4878381e-09 7.0486427e-10 -515.70104 0 Loop time of 0.636384 on 1 procs for 569 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 = -515.699546508 -515.701035684 -515.701035684 Force two-norm initial, final = 0.684123 1.06254e-11 Force max component initial, final = 0.390127 5.11529e-12 Final line search alpha, max atom move = 1 5.11529e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54067 | 0.54067 | 0.54067 | 0.0 | 84.96 Neigh | 0.019394 | 0.019394 | 0.019394 | 0.0 | 3.05 Comm | 0.018661 | 0.018661 | 0.018661 | 0.0 | 2.93 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.09 Other | | 0.05695 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20342 ave 20342 max 20342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20342 Ave neighs/atom = 175.362 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 : 39559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39559 -515.6127 -515.6127 373.8476 -3.3153119 421.12204 703.73608 -515.6127 0 39600 -515.6144 -515.6144 -46.097904 -79.56005 -29.170949 -29.562715 -515.6144 0 39700 -515.61444 -515.61444 1.9684247 3.0553 -0.45404496 3.304019 -515.61444 0 39800 -515.61444 -515.61444 -0.10630308 -0.12479832 1.0393888 -1.2334998 -515.61444 0 39900 -515.61444 -515.61444 -0.6359846 -1.3744127 -0.42943728 -0.10410384 -515.61444 0 40000 -515.61444 -515.61444 0.21172914 -0.0059368722 0.39333599 0.24778831 -515.61444 0 40100 -515.61444 -515.61444 0.0015432453 0.0019064313 0.0014714317 0.0012518728 -515.61444 0 40200 -515.61444 -515.61444 6.7676976e-06 -2.8925619e-05 -1.0270684e-05 5.9499396e-05 -515.61444 0 40300 -515.61444 -515.61444 -8.3725558e-08 -7.1652485e-06 7.9037406e-06 -9.8966878e-07 -515.61444 0 40397 -515.61444 -515.61444 1.2919424e-09 1.2426302e-09 2.8648446e-09 -2.3164782e-10 -515.61444 0 Loop time of 0.926456 on 1 procs for 838 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 = -515.612699128 -515.614440158 -515.614440158 Force two-norm initial, final = 0.690313 6.94551e-12 Force max component initial, final = 0.55494 2.25935e-12 Final line search alpha, max atom move = 1 2.25935e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79007 | 0.79007 | 0.79007 | 0.0 | 85.28 Neigh | 0.02572 | 0.02572 | 0.02572 | 0.0 | 2.78 Comm | 0.02684 | 0.02684 | 0.02684 | 0.0 | 2.90 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.09 Other | | 0.0828 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20322 ave 20322 max 20322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20322 Ave neighs/atom = 175.19 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 : 40397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40397 -515.53465 -515.53465 445.74958 227.41873 327.0191 782.81091 -515.53465 0 40400 -515.53518 -515.53518 758.09862 522.61284 423.25553 1328.4275 -515.53518 0 40500 -515.53615 -515.53615 -1.8614181 -11.762889 -1.499524 7.6781589 -515.53615 0 40600 -515.53615 -515.53615 1.9456104 -0.099572982 2.2789772 3.657427 -515.53615 0 40700 -515.53615 -515.53615 -0.1338311 -1.4023324 0.21915348 0.78168562 -515.53615 0 40800 -515.53615 -515.53615 0.014699021 0.019192221 0.0072877728 0.017617071 -515.53615 0 40900 -515.53615 -515.53615 7.0759928e-05 -2.4442708e-05 -0.00020458376 0.00044130625 -515.53615 0 40914 -515.53615 -515.53615 0.00043999281 -0.0012817554 0.0016798592 0.0009218746 -515.53615 0 Loop time of 0.59256 on 1 procs for 517 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 = -515.53464993 -515.536149789 -515.536149789 Force two-norm initial, final = 0.723268 1.88215e-06 Force max component initial, final = 0.61739 1.32518e-06 Final line search alpha, max atom move = 1 1.32518e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49349 | 0.49349 | 0.49349 | 0.0 | 83.28 Neigh | 0.028312 | 0.028312 | 0.028312 | 0.0 | 4.78 Comm | 0.01776 | 0.01776 | 0.01776 | 0.0 | 3.00 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.09 Other | | 0.05233 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20310 ave 20310 max 20310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20310 Ave neighs/atom = 175.086 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 : 40914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40914 -515.47743 -515.47743 348.57625 204.6487 191.46691 649.61314 -515.47743 0 41000 -515.47821 -515.47821 16.79721 12.450235 14.052694 23.888702 -515.47821 0 41100 -515.47822 -515.47822 0.24689037 -3.265347 2.1140779 1.8919402 -515.47822 0 41200 -515.47822 -515.47822 0.017807251 -0.11241008 -0.017686515 0.18351834 -515.47822 0 41243 -515.47822 -515.47822 0.050395083 0.056229626 0.0093664169 0.085589207 -515.47822 0 Loop time of 0.424675 on 1 procs for 329 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 = -515.477428172 -515.478217966 -515.478217966 Force two-norm initial, final = 0.574202 9.40588e-05 Force max component initial, final = 0.512445 6.75193e-05 Final line search alpha, max atom move = 1 6.75193e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33019 | 0.33019 | 0.33019 | 0.0 | 77.75 Neigh | 0.044313 | 0.044313 | 0.044313 | 0.0 | 10.43 Comm | 0.0139 | 0.0139 | 0.0139 | 0.0 | 3.27 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.08 Other | | 0.03587 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 Neighbor list builds = 84 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 : 41243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41243 -515.44901 -515.44901 207.90502 140.45853 33.627412 449.62911 -515.44901 0 41300 -515.44929 -515.44929 0.42642935 -2.2668659 3.9340763 -0.38792238 -515.44929 0 41400 -515.44929 -515.44929 0.24319832 0.55175024 0.26342221 -0.085577479 -515.44929 0 41484 -515.44929 -515.44929 -0.0085569701 -0.00627156 -0.010939121 -0.0084602288 -515.44929 0 Loop time of 0.283355 on 1 procs for 241 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 = -515.449014732 -515.44929385 -515.44929385 Force two-norm initial, final = 0.377938 1.29816e-05 Force max component initial, final = 0.35475 8.63224e-06 Final line search alpha, max atom move = 1 8.63224e-06 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23108 | 0.23108 | 0.23108 | 0.0 | 81.55 Neigh | 0.018319 | 0.018319 | 0.018319 | 0.0 | 6.46 Comm | 0.0088615 | 0.0088615 | 0.0088615 | 0.0 | 3.13 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.08 Other | | 0.02481 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 41484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41484 -515.45206 -515.45206 81.859063 120.09825 -124.98814 250.46707 -515.45206 0 41500 -515.45217 -515.45217 -5.8535108 -23.059687 -6.7143089 12.213463 -515.45217 0 41600 -515.45221 -515.45221 1.5663556 2.1650619 2.8310255 -0.29702046 -515.45221 0 41700 -515.45221 -515.45221 -1.1505402 -0.55634933 -0.79454317 -2.1007282 -515.45221 0 41800 -515.45221 -515.45221 0.02227361 0.030512348 0.044731997 -0.0084235157 -515.45221 0 41900 -515.45221 -515.45221 -1.7894343e-05 -0.0013016096 -0.0013990055 0.0026469321 -515.45221 0 42000 -515.45221 -515.45221 -9.8952036e-07 8.3984352e-07 -4.1336002e-06 3.2519564e-07 -515.45221 0 42021 -515.45221 -515.45221 -1.9783172e-06 -5.37232e-06 9.8393658e-06 -1.0401997e-05 -515.45221 0 Loop time of 0.591022 on 1 procs for 537 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 = -515.452055133 -515.452208567 -515.452208567 Force two-norm initial, final = 0.244862 1.21376e-08 Force max component initial, final = 0.197636 8.20762e-09 Final line search alpha, max atom move = 1 8.20762e-09 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50692 | 0.50692 | 0.50692 | 0.0 | 85.77 Neigh | 0.013815 | 0.013815 | 0.013815 | 0.0 | 2.34 Comm | 0.016932 | 0.016932 | 0.016932 | 0.0 | 2.86 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.09 Other | | 0.0527 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 42021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42021 -515.48264 -515.48264 -158.73429 -85.507542 -275.88234 -114.81297 -515.48264 0 42100 -515.48311 -515.48311 -2.51288 6.294886 2.2803586 -16.113885 -515.48311 0 42200 -515.48312 -515.48312 4.5794259 5.4305739 5.5405114 2.7671925 -515.48312 0 42300 -515.48313 -515.48313 2.6546438 0.0061732687 0.44834261 7.5094156 -515.48313 0 42400 -515.48313 -515.48313 -5.7849796 -6.6147151 -4.8598259 -5.8803977 -515.48313 0 42500 -515.48313 -515.48313 1.2083013 2.3308984 0.24904244 1.044963 -515.48313 0 42600 -515.48313 -515.48313 -0.78780066 -2.0870706 0.098819629 -0.37515102 -515.48313 0 42700 -515.48313 -515.48313 0.16428113 0.47449793 -0.21551794 0.23386339 -515.48313 0 42800 -515.48313 -515.48313 -0.24610521 -0.16166133 -0.34706252 -0.22959177 -515.48313 0 42900 -515.48313 -515.48313 0.0057821741 0.01138231 0.012536254 -0.0065720416 -515.48313 0 43000 -515.48313 -515.48313 0.00028922178 6.3116112e-05 0.00039491955 0.00040962968 -515.48313 0 43100 -515.48313 -515.48313 3.0267428e-06 1.8884167e-05 1.3023899e-05 -2.2827837e-05 -515.48313 0 43133 -515.48313 -515.48313 -6.0283424e-07 -5.1942141e-07 -5.3521586e-07 -7.5386543e-07 -515.48313 0 Loop time of 1.32154 on 1 procs for 1112 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 = -515.482643868 -515.4831291 -515.4831291 Force two-norm initial, final = 0.270372 1.17324e-09 Force max component initial, final = 0.217699 5.94826e-10 Final line search alpha, max atom move = 1 5.94826e-10 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0939 | 1.0939 | 1.0939 | 0.0 | 82.77 Neigh | 0.070588 | 0.070588 | 0.070588 | 0.0 | 5.34 Comm | 0.03968 | 0.03968 | 0.03968 | 0.0 | 3.00 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0011876 | 0.0011876 | 0.0011876 | 0.0 | 0.09 Other | | 0.116 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 124 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 : 43133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43133 -515.53203 -515.53203 -413.5124 -318.11575 -401.69355 -520.72788 -515.53203 0 43200 -515.53332 -515.53332 0.54471796 -14.320595 47.319272 -31.364524 -515.53332 0 43300 -515.53334 -515.53334 2.7971332 7.925778 1.5080064 -1.0423847 -515.53334 0 43400 -515.53334 -515.53334 0.13479062 -0.39276523 0.19428797 0.60284913 -515.53334 0 43500 -515.53334 -515.53334 0.00026432202 -0.0067325812 0.010718447 -0.0031928999 -515.53334 0 43564 -515.53334 -515.53334 3.816567e-07 1.1296896e-06 3.0100141e-06 -2.9947335e-06 -515.53334 0 Loop time of 0.507572 on 1 procs for 431 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 = -515.532032008 -515.533342985 -515.533342985 Force two-norm initial, final = 0.605522 2.06658e-08 Force max component initial, final = 0.41087 4.73709e-09 Final line search alpha, max atom move = 1 4.73709e-09 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42339 | 0.42339 | 0.42339 | 0.0 | 83.41 Neigh | 0.023649 | 0.023649 | 0.023649 | 0.0 | 4.66 Comm | 0.015142 | 0.015142 | 0.015142 | 0.0 | 2.98 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.09 Other | | 0.04486 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20258 ave 20258 max 20258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20258 Ave neighs/atom = 174.638 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 : 43564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43564 -515.59111 -515.59111 -501.85993 -261.58486 -503.15634 -740.83858 -515.59111 0 43600 -515.59298 -515.59298 43.373753 3.1397953 30.757113 96.22435 -515.59298 0 43700 -515.5931 -515.5931 -30.209629 -36.829126 -38.227643 -15.57212 -515.5931 0 43800 -515.59311 -515.59311 -13.128495 -8.378403 -9.2938315 -21.713249 -515.59311 0 43900 -515.59312 -515.59312 1.9019145 3.4045967 3.1668998 -0.86575282 -515.59312 0 44000 -515.59312 -515.59312 -0.10909811 -0.21914418 0.2073342 -0.31548436 -515.59312 0 44100 -515.59312 -515.59312 -0.051617817 -0.44589746 0.27624966 0.014794352 -515.59312 0 44200 -515.59312 -515.59312 0.038476553 0.028861412 -0.38438542 0.47095367 -515.59312 0 44300 -515.59312 -515.59312 0.0083240091 0.04680008 0.0055301648 -0.027358218 -515.59312 0 44400 -515.59312 -515.59312 -0.00080851509 -6.7669216e-05 0.0019174009 -0.0042752769 -515.59312 0 44500 -515.59312 -515.59312 -3.095694e-07 -2.1383592e-05 1.3678297e-05 6.7765865e-06 -515.59312 0 44582 -515.59312 -515.59312 3.1731203e-08 1.2912852e-07 -3.0372706e-08 -3.5622075e-09 -515.59312 0 Loop time of 1.33479 on 1 procs for 1018 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 = -515.591105382 -515.593121714 -515.593121714 Force two-norm initial, final = 0.769303 1.08589e-10 Force max component initial, final = 0.584409 1.01839e-10 Final line search alpha, max atom move = 1 1.01839e-10 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0133 | 1.0133 | 1.0133 | 0.0 | 75.91 Neigh | 0.16722 | 0.16722 | 0.16722 | 0.0 | 12.53 Comm | 0.044396 | 0.044396 | 0.044396 | 0.0 | 3.33 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.08 Other | | 0.1086 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20266 ave 20266 max 20266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20266 Ave neighs/atom = 174.707 Neighbor list builds = 316 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44582 -515.6514 -515.6514 -425.30496 76.238752 -574.69349 -777.46013 -515.6514 0 44600 -515.65329 -515.65329 56.346694 -22.430467 131.68542 59.78513 -515.65329 0 44700 -515.65358 -515.65358 -2.2786736 0.78692381 -1.7083618 -5.9145827 -515.65358 0 44800 -515.65358 -515.65358 -0.13089809 0.55560637 -3.6080965 2.6597958 -515.65358 0 44900 -515.65358 -515.65358 0.59060353 -0.040940385 -0.27514306 2.087894 -515.65358 0 44949 -515.65358 -515.65358 0.0014660187 -0.026161541 -0.015119347 0.045678944 -515.65358 0 Loop time of 0.433673 on 1 procs for 367 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 = -515.651403193 -515.653578122 -515.653578122 Force two-norm initial, final = 0.796937 6.47535e-05 Force max component initial, final = 0.613124 3.6023e-05 Final line search alpha, max atom move = 1 3.6023e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3531 | 0.3531 | 0.3531 | 0.0 | 81.42 Neigh | 0.029693 | 0.029693 | 0.029693 | 0.0 | 6.85 Comm | 0.013296 | 0.013296 | 0.013296 | 0.0 | 3.07 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.09 Other | | 0.03712 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20246 ave 20246 max 20246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20246 Ave neighs/atom = 174.534 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 : 44949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44949 -515.70517 -515.70517 -270.78111 501.38733 -607.62693 -706.10374 -515.70517 0 45000 -515.70705 -515.70705 6.6252627 -43.220884 6.6662975 56.430374 -515.70705 0 45100 -515.70715 -515.70715 -3.444154 -2.7898575 3.2856779 -10.828283 -515.70715 0 45200 -515.70715 -515.70715 -0.17367141 1.5254556 0.043346372 -2.0898161 -515.70715 0 45300 -515.70715 -515.70715 0.45661302 0.65978588 0.53869809 0.17135508 -515.70715 0 45400 -515.70715 -515.70715 0.0073991593 0.032501435 0.021788318 -0.032092275 -515.70715 0 45500 -515.70715 -515.70715 -0.0017991536 -0.0014927184 0.0042759149 -0.0081806571 -515.70715 0 45600 -515.70715 -515.70715 -8.873347e-05 -0.00060000229 0.0012837906 -0.00094998871 -515.70715 0 45648 -515.70715 -515.70715 -0.00045053824 -0.00087559295 -0.00053031862 5.4296836e-05 -515.70715 0 Loop time of 0.82834 on 1 procs for 699 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 = -515.705170342 -515.707150215 -515.707150215 Force two-norm initial, final = 0.857745 8.90755e-07 Force max component initial, final = 0.556709 6.90018e-07 Final line search alpha, max atom move = 1 6.90018e-07 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68263 | 0.68263 | 0.68263 | 0.0 | 82.41 Neigh | 0.047009 | 0.047009 | 0.047009 | 0.0 | 5.68 Comm | 0.025169 | 0.025169 | 0.025169 | 0.0 | 3.04 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.09 Other | | 0.07265 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 45648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45648 -515.74571 -515.74571 -141.35609 772.70819 -627.75199 -569.02448 -515.74571 0 45700 -515.74717 -515.74717 10.589759 9.4971905 9.851961 12.420127 -515.74717 0 45800 -515.74724 -515.74724 1.4342158 0.96726279 -0.20806752 3.543452 -515.74724 0 45900 -515.74724 -515.74724 -1.2705874 -1.8911163 -2.4375048 0.51685891 -515.74724 0 46000 -515.74724 -515.74724 -0.058996609 -0.043425573 -0.057176569 -0.076387684 -515.74724 0 46100 -515.74724 -515.74724 -8.7482607e-07 -0.00017128648 0.00018396085 -1.5298844e-05 -515.74724 0 46189 -515.74724 -515.74724 -2.0133154e-08 -6.3566373e-07 -7.6240335e-08 6.515046e-07 -515.74724 0 Loop time of 0.625683 on 1 procs for 541 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 = -515.745712345 -515.747242983 -515.747242983 Force two-norm initial, final = 0.917887 7.86365e-10 Force max component initial, final = 0.609107 5.13632e-10 Final line search alpha, max atom move = 1 5.13632e-10 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51659 | 0.51659 | 0.51659 | 0.0 | 82.56 Neigh | 0.035022 | 0.035022 | 0.035022 | 0.0 | 5.60 Comm | 0.018958 | 0.018958 | 0.018958 | 0.0 | 3.03 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.10 Other | | 0.05436 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 46189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46189 -515.76511 -515.76511 -60.759027 773.63983 -660.99489 -294.92202 -515.76511 0 46200 -515.76569 -515.76569 -160.0396 -97.301407 -32.429673 -350.38773 -515.76569 0 46300 -515.76582 -515.76582 -19.920819 -27.292424 -23.569002 -8.9010298 -515.76582 0 46400 -515.76584 -515.76584 -1.9482863 0.24216639 0.17951312 -6.2665385 -515.76584 0 46500 -515.76585 -515.76585 9.2854919 6.6142792 6.8186947 14.423502 -515.76585 0 46600 -515.76585 -515.76585 -0.84291024 -2.1657855 1.0304488 -1.393394 -515.76585 0 46700 -515.76586 -515.76586 0.32072254 0.14823573 0.52914477 0.28478712 -515.76586 0 46788 -515.76586 -515.76586 -8.9014653e-05 -0.00030180812 0.001066668 -0.0010319038 -515.76586 0 Loop time of 0.786771 on 1 procs for 599 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 = -515.765106267 -515.765855175 -515.765855175 Force two-norm initial, final = 0.840831 1.83373e-06 Force max component initial, final = 0.609759 8.40918e-07 Final line search alpha, max atom move = 1 8.40918e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56094 | 0.56094 | 0.56094 | 0.0 | 71.30 Neigh | 0.13823 | 0.13823 | 0.13823 | 0.0 | 17.57 Comm | 0.027723 | 0.027723 | 0.027723 | 0.0 | 3.52 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.08 Other | | 0.05912 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 260 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46788 -515.74891 -515.74891 134.87925 720.24013 -688.50299 372.90063 -515.74891 0 46800 -515.75026 -515.75026 51.055135 -1.562509 25.721162 129.00675 -515.75026 0 46900 -515.75074 -515.75074 -17.124945 -13.751874 -7.8272632 -29.795697 -515.75074 0 47000 -515.75076 -515.75076 0.093037138 0.47774535 0.28518016 -0.48381409 -515.75076 0 47100 -515.75076 -515.75076 -0.1980487 -0.20949421 -0.12882724 -0.25582465 -515.75076 0 47200 -515.75076 -515.75076 0.012491526 0.027214256 -0.019280469 0.029540791 -515.75076 0 47300 -515.75076 -515.75076 0.00030640108 -0.0013017563 0.00089432003 0.0013266395 -515.75076 0 47400 -515.75076 -515.75076 0.00012575236 0.00039062403 -0.0014818635 0.0014684966 -515.75076 0 47500 -515.75076 -515.75076 2.3483527e-05 2.3477204e-05 2.2526075e-05 2.4447301e-05 -515.75076 0 47600 -515.75076 -515.75076 4.0590455e-08 -4.5444531e-08 1.7660633e-07 -9.3904349e-09 -515.75076 0 47692 -515.75076 -515.75076 3.2158309e-08 4.4779139e-08 3.9685285e-08 1.2010504e-08 -515.75076 0 Loop time of 1.07358 on 1 procs for 904 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 = -515.748913495 -515.750758501 -515.750758501 Force two-norm initial, final = 0.859198 4.8757e-11 Force max component initial, final = 0.56763 3.52834e-11 Final line search alpha, max atom move = 1 3.52834e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90626 | 0.90626 | 0.90626 | 0.0 | 84.41 Neigh | 0.03838 | 0.03838 | 0.03838 | 0.0 | 3.57 Comm | 0.031344 | 0.031344 | 0.031344 | 0.0 | 2.92 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.09 Other | | 0.09641 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 47692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47692 -515.68767 -515.68767 441.21961 764.34858 -688.50768 1247.8179 -515.68767 0 47700 -515.69154 -515.69154 395.42432 -102.29587 376.37871 912.1901 -515.69154 0 47800 -515.69314 -515.69314 -38.348319 -68.567845 -51.351835 4.8747241 -515.69314 0 47900 -515.69315 -515.69315 0.28173646 7.8593793 -1.7540017 -5.2601682 -515.69315 0 48000 -515.69315 -515.69315 -0.5125306 -0.26046998 -0.73438628 -0.54273555 -515.69315 0 48100 -515.69315 -515.69315 -0.0068395851 0.0029732333 -0.012351179 -0.011140809 -515.69315 0 48200 -515.69315 -515.69315 -5.5813231e-06 -7.6159299e-06 -3.1463359e-06 -5.9817036e-06 -515.69315 0 48252 -515.69315 -515.69315 1.0969733e-07 2.5467399e-07 1.881563e-07 -1.137383e-07 -515.69315 0 Loop time of 0.616883 on 1 procs for 560 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 = -515.687672234 -515.693148889 -515.693148889 Force two-norm initial, final = 1.32442 2.75506e-10 Force max component initial, final = 0.983503 2.00746e-10 Final line search alpha, max atom move = 1 2.00746e-10 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50647 | 0.50647 | 0.50647 | 0.0 | 82.10 Neigh | 0.039521 | 0.039521 | 0.039521 | 0.0 | 6.41 Comm | 0.018717 | 0.018717 | 0.018717 | 0.0 | 3.03 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.09 Other | | 0.05148 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 48252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48252 -515.58478 -515.58478 638.22143 737.88952 -644.50662 1821.2814 -515.58478 0 48300 -515.59413 -515.59413 15.372565 73.283582 53.732083 -80.897971 -515.59413 0 48400 -515.59444 -515.59444 -1.2267936 -7.5625317 3.1485558 0.73359497 -515.59444 0 48500 -515.59445 -515.59445 0.23143099 1.3687154 -0.13115311 -0.54326933 -515.59445 0 48600 -515.59445 -515.59445 -0.13964091 -0.074043726 -0.38679168 0.04191267 -515.59445 0 48700 -515.59445 -515.59445 -0.071063721 -0.16368592 -0.085132993 0.035627749 -515.59445 0 48748 -515.59445 -515.59445 -0.00013275555 0.00017891492 -0.00046676311 -0.00011041846 -515.59445 0 Loop time of 0.598819 on 1 procs for 496 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 = -515.584776155 -515.594447072 -515.594447072 Force two-norm initial, final = 1.70827 9.06998e-07 Force max component initial, final = 1.43591 3.68245e-07 Final line search alpha, max atom move = 1 3.68245e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48642 | 0.48642 | 0.48642 | 0.0 | 81.23 Neigh | 0.043026 | 0.043026 | 0.043026 | 0.0 | 7.19 Comm | 0.018227 | 0.018227 | 0.018227 | 0.0 | 3.04 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.08 Other | | 0.05054 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 48748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48748 -515.45035 -515.45035 728.01795 625.22019 -568.72947 2127.5631 -515.45035 0 48800 -515.46225 -515.46225 62.870573 82.081587 24.386872 82.14326 -515.46225 0 48900 -515.46249 -515.46249 -1.5014279 0.0318337 0.5151032 -5.0512207 -515.46249 0 49000 -515.46249 -515.46249 -1.3625029 -0.97901396 -2.8972252 -0.21126955 -515.46249 0 49100 -515.46249 -515.46249 -0.010126208 0.023451013 0.0095211206 -0.063350758 -515.46249 0 49116 -515.46249 -515.46249 -0.028189236 -0.010662042 -0.030837887 -0.043067779 -515.46249 0 Loop time of 0.421307 on 1 procs for 368 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 = -515.450353353 -515.462487198 -515.462487198 Force two-norm initial, final = 1.90412 4.58729e-05 Force max component initial, final = 1.67799 3.39613e-05 Final line search alpha, max atom move = 1 3.39613e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33961 | 0.33961 | 0.33961 | 0.0 | 80.61 Neigh | 0.033353 | 0.033353 | 0.033353 | 0.0 | 7.92 Comm | 0.012918 | 0.012918 | 0.012918 | 0.0 | 3.07 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.08 Other | | 0.035 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 49116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49116 -515.29222 -515.29222 755.93591 428.85607 -453.584 2292.5357 -515.29222 0 49200 -515.30562 -515.30562 -94.156186 -168.3375 -7.3864494 -106.74461 -515.30562 0 49300 -515.30567 -515.30567 6.5733423 14.848893 10.336284 -5.4651496 -515.30567 0 49400 -515.30567 -515.30567 -2.2211039 -3.3546611 -0.62950298 -2.6791477 -515.30567 0 49500 -515.30567 -515.30567 3.9579113 2.7016093 7.7853128 1.3868117 -515.30567 0 49600 -515.30567 -515.30567 0.055626128 0.065355185 0.03339945 0.068123751 -515.30567 0 49700 -515.30567 -515.30567 0.28507755 0.43500742 -0.086419082 0.50664431 -515.30567 0 49800 -515.30567 -515.30567 0.05505976 -0.012072666 0.104427 0.072824944 -515.30567 0 49900 -515.30567 -515.30567 0.0062141268 0.0062383806 0.0054082966 0.0069957033 -515.30567 0 50000 -515.30567 -515.30567 0.00098388818 0.003850377 0.0003585339 -0.0012572464 -515.30567 0 50100 -515.30567 -515.30567 2.8619103e-05 3.5202065e-05 2.9132543e-05 2.1522701e-05 -515.30567 0 50116 -515.30567 -515.30567 1.2435546e-05 1.1855056e-05 1.2152142e-05 1.3299441e-05 -515.30567 0 Loop time of 1.12936 on 1 procs for 1000 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 = -515.292222137 -515.30567304 -515.30567304 Force two-norm initial, final = 1.98921 1.92919e-08 Force max component initial, final = 1.80877 1.04914e-08 Final line search alpha, max atom move = 1 1.04914e-08 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94556 | 0.94556 | 0.94556 | 0.0 | 83.73 Neigh | 0.051654 | 0.051654 | 0.051654 | 0.0 | 4.57 Comm | 0.033244 | 0.033244 | 0.033244 | 0.0 | 2.94 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.09 Other | | 0.09767 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 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 : 50116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50116 -515.11747 -515.11747 731.62124 169.16762 -321.7246 2347.4207 -515.11747 0 50200 -515.13133 -515.13133 7.5630881 0.36342182 15.013389 7.3124534 -515.13133 0 50300 -515.13138 -515.13138 1.1040962 8.299446 -4.7918062 -0.1953512 -515.13138 0 50400 -515.13138 -515.13138 -0.12436334 0.055290781 -0.1111859 -0.3171949 -515.13138 0 50500 -515.13138 -515.13138 -0.0050355405 -0.0018319385 -0.0090652212 -0.0042094618 -515.13138 0 50600 -515.13138 -515.13138 -0.00051054251 -0.0022031127 0.0017185588 -0.0010470736 -515.13138 0 50687 -515.13138 -515.13138 0.0013008554 0.00078463648 0.0019638872 0.0011540426 -515.13138 0 Loop time of 0.694683 on 1 procs for 571 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 = -515.117466838 -515.131383637 -515.131383637 Force two-norm initial, final = 2.00011 1.91051e-06 Force max component initial, final = 1.85272 1.5506e-06 Final line search alpha, max atom move = 1 1.5506e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56914 | 0.56914 | 0.56914 | 0.0 | 81.93 Neigh | 0.043391 | 0.043391 | 0.043391 | 0.0 | 6.25 Comm | 0.021141 | 0.021141 | 0.021141 | 0.0 | 3.04 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.08 Other | | 0.06031 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 50687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50687 -514.93379 -514.93379 637.4925 -178.32303 -214.20583 2305.0063 -514.93379 0 50700 -514.94639 -514.94639 -215.98957 -322.02565 -316.91836 -9.0246825 -514.94639 0 50800 -514.94726 -514.94726 -39.777262 -30.788001 -53.199313 -35.344471 -514.94726 0 50900 -514.94729 -514.94729 -6.6092564 3.0391419 3.9888873 -26.855798 -514.94729 0 51000 -514.9473 -514.9473 4.4894583 -4.7748636 -6.1183307 24.361569 -514.9473 0 51100 -514.9473 -514.9473 0.1485821 0.14802969 0.049352208 0.24836438 -514.9473 0 51200 -514.9473 -514.9473 0.12682655 -0.19803546 0.17166986 0.40684525 -514.9473 0 51300 -514.9473 -514.9473 0.30083554 0.24865837 0.38721022 0.26663801 -514.9473 0 51400 -514.9473 -514.9473 -0.00020221532 -0.0011357009 -0.0050684058 0.0055974607 -514.9473 0 51454 -514.9473 -514.9473 -0.0029853316 -0.0031976636 -0.0029501029 -0.0028082283 -514.9473 0 Loop time of 1.01487 on 1 procs for 767 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 = -514.933790939 -514.947304517 -514.947304517 Force two-norm initial, final = 1.96093 4.42283e-06 Force max component initial, final = 1.81983 2.52581e-06 Final line search alpha, max atom move = 1 2.52581e-06 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74477 | 0.74477 | 0.74477 | 0.0 | 73.39 Neigh | 0.15413 | 0.15413 | 0.15413 | 0.0 | 15.19 Comm | 0.034866 | 0.034866 | 0.034866 | 0.0 | 3.44 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.08 Other | | 0.08013 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 294 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51454 -514.74919 -514.74919 501.97599 -560.91129 -147.29444 2214.1337 -514.74919 0 51500 -514.76144 -514.76144 -74.793873 -224.29743 -166.61073 166.52654 -514.76144 0 51600 -514.76169 -514.76169 3.3282863 5.463765 2.7559092 1.7651846 -514.76169 0 51700 -514.7617 -514.7617 -0.039120167 -0.27437613 -0.083123198 0.24013883 -514.7617 0 51800 -514.7617 -514.7617 0.013068633 -0.050980552 0.50383902 -0.41365257 -514.7617 0 51900 -514.7617 -514.7617 -0.0027801591 -0.0030978042 -0.00095135122 -0.004291322 -514.7617 0 52000 -514.7617 -514.7617 0.00022764821 0.00011354037 0.00033708631 0.00023231796 -514.7617 0 52100 -514.7617 -514.7617 -7.0552321e-06 -3.7173557e-06 -6.9705818e-06 -1.0477759e-05 -514.7617 0 52151 -514.7617 -514.7617 1.6109159e-07 -5.4474425e-08 6.2604027e-07 -8.8291073e-08 -514.7617 0 Loop time of 0.811304 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 = -514.749186196 -514.761696717 -514.761696717 Force two-norm initial, final = 1.92739 5.31404e-10 Force max component initial, final = 1.74858 4.94481e-10 Final line search alpha, max atom move = 1 4.94481e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67545 | 0.67545 | 0.67545 | 0.0 | 83.25 Neigh | 0.03882 | 0.03882 | 0.03882 | 0.0 | 4.78 Comm | 0.024394 | 0.024394 | 0.024394 | 0.0 | 3.01 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.09 Other | | 0.07173 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 52151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52151 -514.57348 -514.57348 436.8569 -774.87594 -90.349106 2175.7958 -514.57348 0 52200 -514.58526 -514.58526 4.0804337 -123.093 136.94656 -1.6122573 -514.58526 0 52300 -514.58543 -514.58543 11.887012 2.2314453 7.4866267 25.942965 -514.58543 0 52400 -514.58543 -514.58543 0.63900333 0.64726195 1.6302456 -0.36049759 -514.58543 0 52500 -514.58543 -514.58543 0.27152581 0.71178752 0.37205009 -0.26926018 -514.58543 0 52600 -514.58543 -514.58543 -0.68523294 -1.4982091 -0.012734352 -0.54475536 -514.58543 0 52700 -514.58543 -514.58543 -0.19954531 -0.4765521 -0.26427019 0.14218636 -514.58543 0 52800 -514.58543 -514.58543 -0.068626523 -0.012297781 -0.03724816 -0.15633363 -514.58543 0 52804 -514.58543 -514.58543 -0.10749329 -0.074295385 -0.095169629 -0.15301485 -514.58543 0 Loop time of 0.769282 on 1 procs for 653 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 = -514.573482543 -514.585434148 -514.585434148 Force two-norm initial, final = 1.93423 0.000208269 Force max component initial, final = 1.71872 0.000120846 Final line search alpha, max atom move = 1 0.000120846 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63775 | 0.63775 | 0.63775 | 0.0 | 82.90 Neigh | 0.040359 | 0.040359 | 0.040359 | 0.0 | 5.25 Comm | 0.023127 | 0.023127 | 0.023127 | 0.0 | 3.01 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.09 Other | | 0.06721 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 77 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 : 52804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52804 -514.42047 -514.42047 495.9199 -682.71252 -25.705749 2196.178 -514.42047 0 52900 -514.43227 -514.43227 -1.3923655 -36.617092 6.8213027 25.618692 -514.43227 0 53000 -514.43229 -514.43229 -0.709827 -0.91690901 1.6306782 -2.8432502 -514.43229 0 53100 -514.43229 -514.43229 1.0251053 1.2692033 1.3453604 0.46075203 -514.43229 0 53200 -514.43229 -514.43229 -0.010723151 -0.042287926 -0.081875332 0.091993805 -514.43229 0 53300 -514.43229 -514.43229 -0.028991953 -0.032218658 -0.01621876 -0.038538442 -514.43229 0 53400 -514.43229 -514.43229 -5.9955763e-05 0.00016804035 0.00060687504 -0.00095478268 -514.43229 0 53500 -514.43229 -514.43229 -3.5413453e-05 -7.7178009e-05 -8.1086844e-06 -2.0953665e-05 -514.43229 0 53600 -514.43229 -514.43229 -3.0970497e-09 1.3380237e-08 -9.3337506e-09 -1.3337635e-08 -514.43229 0 53601 -514.43229 -514.43229 -4.7021416e-08 -3.6143521e-07 1.2551941e-07 9.4851555e-08 -514.43229 0 Loop time of 0.917698 on 1 procs for 797 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 = -514.4204712 -514.432287653 -514.432287653 Force two-norm initial, final = 1.91824 3.18212e-10 Force max component initial, final = 1.73528 2.85756e-10 Final line search alpha, max atom move = 1 2.85756e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76617 | 0.76617 | 0.76617 | 0.0 | 83.49 Neigh | 0.04354 | 0.04354 | 0.04354 | 0.0 | 4.74 Comm | 0.02705 | 0.02705 | 0.02705 | 0.0 | 2.95 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.09 Other | | 0.07997 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 53601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53601 -514.3004 -514.3004 478.97658 -505.09542 -11.380252 1953.4054 -514.3004 0 53700 -514.30983 -514.30983 25.401707 31.090454 36.223993 8.8906741 -514.30983 0 53800 -514.30989 -514.30989 13.914559 17.023736 18.354848 6.365093 -514.30989 0 53900 -514.3099 -514.3099 -10.771487 1.9716959 -1.7956823 -32.490473 -514.3099 0 54000 -514.3099 -514.3099 1.1149505 3.1930261 2.0094743 -1.8576489 -514.3099 0 54100 -514.3099 -514.3099 0.027359676 0.0029906554 0.014863287 0.064225085 -514.3099 0 54200 -514.3099 -514.3099 -0.0047154783 -0.00080226208 0.0016083928 -0.014952566 -514.3099 0 54226 -514.3099 -514.3099 -8.6870874e-05 0.00099014622 -0.00080280868 -0.00044795016 -514.3099 0 Loop time of 0.794725 on 1 procs for 625 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 = -514.300399846 -514.309900278 -514.309900278 Force two-norm initial, final = 1.68562 1.3564e-06 Force max component initial, final = 1.54399 7.83034e-07 Final line search alpha, max atom move = 1 7.83034e-07 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60581 | 0.60581 | 0.60581 | 0.0 | 76.23 Neigh | 0.09876 | 0.09876 | 0.09876 | 0.0 | 12.43 Comm | 0.026096 | 0.026096 | 0.026096 | 0.0 | 3.28 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.09 Other | | 0.06325 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 204 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54226 -514.2088 -514.2088 339.99108 -385.68981 -46.305809 1451.9689 -514.2088 0 54300 -514.21452 -514.21452 28.933034 37.988447 31.298015 17.51264 -514.21452 0 54400 -514.21458 -514.21458 -0.50672214 15.494319 -1.9738942 -15.040591 -514.21458 0 54500 -514.21459 -514.21459 0.99317239 3.7885487 -1.9203824 1.1113509 -514.21459 0 54600 -514.21459 -514.21459 -1.3296398 -1.6646041 -1.0178851 -1.3064303 -514.21459 0 54689 -514.21459 -514.21459 -0.012916762 -0.016655065 -0.012340909 -0.0097543117 -514.21459 0 Loop time of 0.58257 on 1 procs for 463 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 = -514.208797695 -514.214589151 -514.214589151 Force two-norm initial, final = 1.26364 2.41392e-05 Force max component initial, final = 1.14805 1.31738e-05 Final line search alpha, max atom move = 1 1.31738e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46224 | 0.46224 | 0.46224 | 0.0 | 79.35 Neigh | 0.052012 | 0.052012 | 0.052012 | 0.0 | 8.93 Comm | 0.018372 | 0.018372 | 0.018372 | 0.0 | 3.15 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.08 Other | | 0.04936 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 93 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 : 54689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54689 -514.13543 -514.13543 190.13452 -279.74762 -56.701666 906.85286 -514.13543 0 54700 -514.13783 -514.13783 46.776236 31.141653 75.149941 34.037115 -514.13783 0 54800 -514.1381 -514.1381 -4.4294301 5.7655188 -13.723414 -5.3303954 -514.1381 0 54900 -514.13811 -514.13811 -1.6814 0.4309996 -3.1034565 -2.3717432 -514.13811 0 55000 -514.13811 -514.13811 -0.25996237 -0.19213115 -0.41027459 -0.17748136 -514.13811 0 55100 -514.13811 -514.13811 -0.13386797 -0.38580741 0.0039608574 -0.019757359 -514.13811 0 55200 -514.13811 -514.13811 -0.38425183 -0.54275583 -0.24837782 -0.36162182 -514.13811 0 55254 -514.13811 -514.13811 -0.13952592 -0.11193098 -0.20313419 -0.10351258 -514.13811 0 Loop time of 0.68656 on 1 procs for 565 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 = -514.135426312 -514.138112515 -514.138112515 Force two-norm initial, final = 0.813244 0.000268282 Force max component initial, final = 0.717207 0.000160667 Final line search alpha, max atom move = 1 0.000160667 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57252 | 0.57252 | 0.57252 | 0.0 | 83.39 Neigh | 0.031808 | 0.031808 | 0.031808 | 0.0 | 4.63 Comm | 0.020456 | 0.020456 | 0.020456 | 0.0 | 2.98 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.09 Other | | 0.06104 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20278 ave 20278 max 20278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20278 Ave neighs/atom = 174.81 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 : 55254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55254 -514.0757 -514.0757 172.54346 -61.643675 -8.3822408 587.6563 -514.0757 0 55300 -514.07713 -514.07713 -7.8382463 -20.800167 -2.1168333 -0.59773884 -514.07713 0 55400 -514.07714 -514.07714 0.40346027 -3.0242496 1.1842987 3.0503317 -514.07714 0 55500 -514.07714 -514.07714 0.00096823553 0.011622181 -0.011566037 0.0028485623 -514.07714 0 55536 -514.07714 -514.07714 -0.0016844524 0.00033743071 -0.010941646 0.0055508584 -514.07714 0 Loop time of 0.31528 on 1 procs for 282 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 = -514.075702287 -514.077136827 -514.077136827 Force two-norm initial, final = 0.523623 1.43241e-05 Force max component initial, final = 0.464824 8.65534e-06 Final line search alpha, max atom move = 1 8.65534e-06 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25992 | 0.25992 | 0.25992 | 0.0 | 82.44 Neigh | 0.018784 | 0.018784 | 0.018784 | 0.0 | 5.96 Comm | 0.0095003 | 0.0095003 | 0.0095003 | 0.0 | 3.01 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.09 Other | | 0.02675 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20286 ave 20286 max 20286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20286 Ave neighs/atom = 174.879 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 : 55536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55536 -514.03334 -514.03334 190.99534 144.59948 39.575202 388.81134 -514.03334 0 55600 -514.03408 -514.03408 -0.6666226 6.2469345 -2.1885956 -6.0582067 -514.03408 0 55700 -514.03408 -514.03408 0.56345992 0.76711451 0.2928436 0.63042167 -514.03408 0 55800 -514.03408 -514.03408 0.61665402 0.32377994 1.1380287 0.38815342 -514.03408 0 55900 -514.03408 -514.03408 -0.14026952 -0.30501095 0.57666482 -0.69246243 -514.03408 0 56000 -514.03408 -514.03408 -0.0051494373 -0.00033858659 -0.014573068 -0.00053665788 -514.03408 0 56100 -514.03408 -514.03408 -0.00010708246 -0.00037966768 0.00024499983 -0.00018657953 -514.03408 0 56200 -514.03408 -514.03408 -1.4827505e-05 -6.4030312e-06 -3.3844814e-05 -4.234669e-06 -514.03408 0 56300 -514.03408 -514.03408 2.6832612e-08 4.1862437e-08 7.8654583e-09 3.076994e-08 -514.03408 0 56330 -514.03408 -514.03408 1.0094505e-08 -8.9784459e-09 4.8820527e-08 -9.5585678e-09 -514.03408 0 Loop time of 0.882154 on 1 procs for 794 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 = -514.03333846 -514.034077519 -514.034077519 Force two-norm initial, final = 0.371339 4.61397e-11 Force max component initial, final = 0.307578 3.86247e-11 Final line search alpha, max atom move = 1 3.86247e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75759 | 0.75759 | 0.75759 | 0.0 | 85.88 Neigh | 0.017952 | 0.017952 | 0.017952 | 0.0 | 2.04 Comm | 0.025241 | 0.025241 | 0.025241 | 0.0 | 2.86 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.10 Other | | 0.08038 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 56330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56330 -514.01219 -514.01219 142.46614 180.4103 37.02467 209.96346 -514.01219 0 56400 -514.01244 -514.01244 0.68328126 1.4213911 0.94423518 -0.3157825 -514.01244 0 56500 -514.01244 -514.01244 -0.23229291 -0.64260057 0.66814337 -0.72242152 -514.01244 0 56567 -514.01244 -514.01244 -0.078662293 -0.10515982 -0.073714499 -0.057112557 -514.01244 0 Loop time of 0.26421 on 1 procs for 237 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 = -514.012193527 -514.012439316 -514.012439316 Force two-norm initial, final = 0.241671 0.000138761 Force max component initial, final = 0.166117 8.32003e-05 Final line search alpha, max atom move = 1 8.32003e-05 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22503 | 0.22503 | 0.22503 | 0.0 | 85.17 Neigh | 0.0072114 | 0.0072114 | 0.0072114 | 0.0 | 2.73 Comm | 0.0078051 | 0.0078051 | 0.0078051 | 0.0 | 2.95 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.09 Other | | 0.02388 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 56567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56567 -514.01398 -514.01398 -23.372045 -8.7964005 -26.219952 -35.099782 -514.01398 0 56600 -514.01404 -514.01404 -0.24519671 -0.36167912 -0.13289567 -0.24101533 -514.01404 0 56700 -514.01404 -514.01404 -0.10868078 0.40915464 -0.15599797 -0.57919901 -514.01404 0 56787 -514.01404 -514.01404 0.012053409 0.0075548752 0.018531584 0.010073768 -514.01404 0 Loop time of 0.241902 on 1 procs for 220 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 = -514.013983171 -514.014038738 -514.014038738 Force two-norm initial, final = 0.0613906 1.88957e-05 Force max component initial, final = 0.0277724 1.46629e-05 Final line search alpha, max atom move = 1 1.46629e-05 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20917 | 0.20917 | 0.20917 | 0.0 | 86.47 Neigh | 0.0033667 | 0.0033667 | 0.0033667 | 0.0 | 1.39 Comm | 0.006984 | 0.006984 | 0.006984 | 0.0 | 2.89 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.09 Other | | 0.02212 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 56787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56787 -514.03848 -514.03848 -177.19594 -184.09981 -77.460876 -270.02713 -514.03848 0 56800 -514.0388 -514.0388 1.1236492 60.797626 16.832118 -74.258797 -514.0388 0 56900 -514.03882 -514.03882 -3.2063031 -7.465755 -0.44109927 -1.7120552 -514.03882 0 57000 -514.03882 -514.03882 -0.10097362 -0.13786953 -0.15512673 -0.0099245938 -514.03882 0 57100 -514.03882 -514.03882 -0.063111807 -0.033779885 -0.054175792 -0.10137974 -514.03882 0 57200 -514.03882 -514.03882 -0.00020689286 -0.00027295739 -0.00024769644 -0.00010002476 -514.03882 0 57300 -514.03882 -514.03882 1.2389355e-08 -1.992664e-08 4.4683541e-08 1.2411163e-08 -514.03882 0 57304 -514.03882 -514.03882 -6.113977e-09 -7.5113542e-08 7.9624242e-08 -2.2852631e-08 -514.03882 0 Loop time of 0.58439 on 1 procs for 517 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 = -514.038484639 -514.038816858 -514.038816858 Force two-norm initial, final = 0.287732 9.50838e-11 Force max component initial, final = 0.213653 6.29953e-11 Final line search alpha, max atom move = 1 6.29953e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49939 | 0.49939 | 0.49939 | 0.0 | 85.46 Neigh | 0.014884 | 0.014884 | 0.014884 | 0.0 | 2.55 Comm | 0.016864 | 0.016864 | 0.016864 | 0.0 | 2.89 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.09 Other | | 0.05256 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 57304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57304 -514.08394 -514.08394 -233.37975 -159.25915 -59.464485 -481.41561 -514.08394 0 57400 -514.08486 -514.08486 -1.4726772 0.24647947 -2.3937434 -2.2707677 -514.08486 0 57500 -514.08486 -514.08486 0.00061082845 0.0092925864 0.0275626 -0.035022701 -514.08486 0 57600 -514.08486 -514.08486 0.00055761268 0.00013171552 -0.00010801974 0.0016491423 -514.08486 0 57622 -514.08486 -514.08486 0.0012220213 0.0031183355 0.0022956864 -0.001747958 -514.08486 0 Loop time of 0.375809 on 1 procs for 318 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 = -514.08394243 -514.084858393 -514.084858393 Force two-norm initial, final = 0.442457 3.38027e-06 Force max component initial, final = 0.380868 2.46683e-06 Final line search alpha, max atom move = 1 2.46683e-06 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31197 | 0.31197 | 0.31197 | 0.0 | 83.01 Neigh | 0.018858 | 0.018858 | 0.018858 | 0.0 | 5.02 Comm | 0.011332 | 0.011332 | 0.011332 | 0.0 | 3.02 Output | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.02 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.08 Other | | 0.03328 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 Neighbor list builds = 37 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 : 57622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57622 -514.14668 -514.14668 -212.18553 40.974979 7.3044709 -684.83604 -514.14668 0 57700 -514.14835 -514.14835 13.179705 21.910826 24.803214 -7.174924 -514.14835 0 57800 -514.14836 -514.14836 2.6449629 -0.86964091 2.0809763 6.7235532 -514.14836 0 57900 -514.14837 -514.14837 2.4987519 1.9724014 3.0072093 2.5166449 -514.14837 0 58000 -514.14837 -514.14837 -0.47244078 -0.39052911 -0.54521974 -0.4815735 -514.14837 0 58100 -514.14837 -514.14837 0.0010615392 0.0011070888 -0.001010501 0.0030880298 -514.14837 0 58145 -514.14837 -514.14837 -0.0033141032 -0.010372303 -0.0079465392 0.0083765329 -514.14837 0 Loop time of 0.592441 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 = -514.146680117 -514.148365768 -514.148365768 Force two-norm initial, final = 0.593277 1.26885e-05 Force max component initial, final = 0.541722 8.20349e-06 Final line search alpha, max atom move = 1 8.20349e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48157 | 0.48157 | 0.48157 | 0.0 | 81.29 Neigh | 0.042526 | 0.042526 | 0.042526 | 0.0 | 7.18 Comm | 0.01827 | 0.01827 | 0.01827 | 0.0 | 3.08 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.09 Other | | 0.04946 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 58145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58145 -514.22404 -514.22404 -190.20589 284.12675 67.649166 -922.3936 -514.22404 0 58200 -514.22683 -514.22683 29.781434 -19.7123 125.89275 -16.836149 -514.22683 0 58300 -514.22694 -514.22694 -1.4213891 -3.609425 -16.714377 16.059635 -514.22694 0 58400 -514.22694 -514.22694 -2.3070757 -2.6833298 -2.5388623 -1.6990352 -514.22694 0 58500 -514.22694 -514.22694 0.0046251995 -0.0014682868 0.013880342 0.0014635435 -514.22694 0 58540 -514.22694 -514.22694 0.0039022712 -0.0076040762 0.0081461419 0.011164748 -514.22694 0 Loop time of 0.453654 on 1 procs for 395 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 = -514.224036736 -514.226941553 -514.226941553 Force two-norm initial, final = 0.821918 4.76208e-05 Force max component initial, final = 0.72953 1.36219e-05 Final line search alpha, max atom move = 1 1.36219e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37611 | 0.37611 | 0.37611 | 0.0 | 82.91 Neigh | 0.023508 | 0.023508 | 0.023508 | 0.0 | 5.18 Comm | 0.01376 | 0.01376 | 0.01376 | 0.0 | 3.03 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.08 Other | | 0.03981 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 58540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58540 -514.31844 -514.31844 -280.01704 431.56321 57.252111 -1328.8664 -514.31844 0 58600 -514.32412 -514.32412 5.6877559 -15.567306 21.79916 10.831414 -514.32412 0 58700 -514.32421 -514.32421 2.9217266 -2.2422715 7.7487186 3.2587326 -514.32421 0 58800 -514.32421 -514.32421 1.7744953 3.792568 1.3147515 0.21616641 -514.32421 0 58900 -514.32421 -514.32421 -1.20756 0.28888735 -3.1835968 -0.72797071 -514.32421 0 59000 -514.32421 -514.32421 -0.07282559 0.0060068409 -0.1200681 -0.1044155 -514.32421 0 59046 -514.32421 -514.32421 -0.0024729616 -0.0036018239 -0.0053527573 0.0015356964 -514.32421 0 Loop time of 0.594452 on 1 procs for 506 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 = -514.318440642 -514.324212649 -514.324212649 Force two-norm initial, final = 1.17321 8.21814e-06 Force max component initial, final = 1.05085 4.23206e-06 Final line search alpha, max atom move = 1 4.23206e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47214 | 0.47214 | 0.47214 | 0.0 | 79.42 Neigh | 0.053195 | 0.053195 | 0.053195 | 0.0 | 8.95 Comm | 0.018868 | 0.018868 | 0.018868 | 0.0 | 3.17 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.09 Other | | 0.04963 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 103 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 : 59046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59046 -514.44001 -514.44001 -434.83955 525.23611 1.0225373 -1830.7773 -514.44001 0 59100 -514.44965 -514.44965 -0.28619795 91.22752 43.218339 -135.30445 -514.44965 0 59200 -514.44986 -514.44986 2.8457631 -5.5080433 -23.941968 37.987301 -514.44986 0 59300 -514.44991 -514.44991 -17.256968 -26.243845 -24.31895 -1.2081088 -514.44991 0 59400 -514.44992 -514.44992 -1.1480104 -11.943688 8.7573398 -0.25768355 -514.44992 0 59500 -514.44993 -514.44993 -0.0094410449 -0.03346762 -0.046507794 0.05165228 -514.44993 0 59600 -514.44993 -514.44993 -0.024001549 -0.027076525 -0.05068707 0.0057589483 -514.44993 0 59700 -514.44993 -514.44993 0.0022075618 0.0026127308 -0.0042627527 0.0082727072 -514.44993 0 59800 -514.44993 -514.44993 8.4377326e-05 6.4338043e-05 7.0665333e-05 0.0001181286 -514.44993 0 59900 -514.44993 -514.44993 1.5324276e-08 1.622897e-08 2.2767286e-08 6.976573e-09 -514.44993 0 59941 -514.44993 -514.44993 6.013946e-09 -6.0071138e-09 3.8065427e-09 2.0242409e-08 -514.44993 0 Loop time of 1.17264 on 1 procs for 895 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 = -514.440012233 -514.449927318 -514.449927318 Force two-norm initial, final = 1.58607 1.76083e-11 Force max component initial, final = 1.44738 1.60048e-11 Final line search alpha, max atom move = 1 1.60048e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87168 | 0.87168 | 0.87168 | 0.0 | 74.33 Neigh | 0.16582 | 0.16582 | 0.16582 | 0.0 | 14.14 Comm | 0.039919 | 0.039919 | 0.039919 | 0.0 | 3.40 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.08 Other | | 0.0941 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 325 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59941 -514.59669 -514.59669 -500.71856 643.56153 5.0954102 -2150.8126 -514.59669 0 60000 -514.60891 -514.60891 -183.28733 -261.33303 -235.38894 -53.140026 -514.60891 0 60100 -514.60924 -514.60924 3.3226667 4.4219684 10.595626 -5.0495944 -514.60924 0 60200 -514.60925 -514.60925 -0.63550845 -0.80734782 -0.28066027 -0.81851725 -514.60925 0 60300 -514.60925 -514.60925 0.0090788333 0.095906296 -0.087843643 0.019173846 -514.60925 0 60328 -514.60925 -514.60925 0.15729476 0.16938577 0.16225109 0.14024743 -514.60925 0 Loop time of 0.468582 on 1 procs for 387 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 = -514.59669419 -514.609248496 -514.609248496 Force two-norm initial, final = 1.86253 0.000216287 Force max component initial, final = 1.69974 0.000133772 Final line search alpha, max atom move = 1 0.000133772 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36658 | 0.36658 | 0.36658 | 0.0 | 78.23 Neigh | 0.047076 | 0.047076 | 0.047076 | 0.0 | 10.05 Comm | 0.015237 | 0.015237 | 0.015237 | 0.0 | 3.25 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.09 Other | | 0.03919 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 92 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 : 60328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60328 -514.78328 -514.78328 -498.04536 670.07118 75.452705 -2239.66 -514.78328 0 60400 -514.7962 -514.7962 -28.966138 -25.968715 -96.263964 35.334264 -514.7962 0 60500 -514.79647 -514.79647 -9.6317063 -29.091396 4.0370097 -3.8407329 -514.79647 0 60600 -514.79647 -514.79647 -5.1036887 -5.13094 -7.9194456 -2.2606805 -514.79647 0 60700 -514.79647 -514.79647 0.090628424 -0.13189056 0.14825219 0.25552365 -514.79647 0 60800 -514.79647 -514.79647 0.054571688 0.061946203 0.052495586 0.049273274 -514.79647 0 60900 -514.79647 -514.79647 0.010800589 0.0061463296 0.011271282 0.014984155 -514.79647 0 61000 -514.79647 -514.79647 0.0021893024 0.0056350934 -0.00064816147 0.0015809751 -514.79647 0 61066 -514.79647 -514.79647 0.0017246426 2.6871862e-05 0.0034941468 0.0016529092 -514.79647 0 Loop time of 0.817758 on 1 procs for 738 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 = -514.78327946 -514.796474759 -514.796474759 Force two-norm initial, final = 1.94245 3.66271e-06 Force max component initial, final = 1.76924 2.75955e-06 Final line search alpha, max atom move = 1 2.75955e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67281 | 0.67281 | 0.67281 | 0.0 | 82.28 Neigh | 0.048609 | 0.048609 | 0.048609 | 0.0 | 5.94 Comm | 0.024968 | 0.024968 | 0.024968 | 0.0 | 3.05 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.09 Other | | 0.0705 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 100 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 : 61066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61066 -514.98675 -514.98675 -530.40294 480.83054 170.12938 -2242.1687 -514.98675 0 61100 -514.99966 -514.99966 45.844281 387.14851 132.68898 -382.30465 -514.99966 0 61200 -515.00024 -515.00024 10.918827 -4.4722485 0.88184964 36.346879 -515.00024 0 61300 -515.00028 -515.00028 -10.693076 -22.156825 -23.850897 13.928495 -515.00028 0 61400 -515.0003 -515.0003 -4.2116768 0.81143674 1.2678613 -14.714329 -515.0003 0 61500 -515.0003 -515.0003 -0.34161082 -0.91611123 0.13060311 -0.23932434 -515.0003 0 61600 -515.0003 -515.0003 -0.21767928 -0.21600932 -0.45620781 0.019179307 -515.0003 0 61700 -515.0003 -515.0003 -0.15516859 -0.13314907 -0.30158454 -0.030772151 -515.0003 0 61800 -515.0003 -515.0003 -0.0043016136 0.39729173 -0.2258262 -0.18437037 -515.0003 0 61900 -515.0003 -515.0003 -0.00095477246 0.031732772 -0.013581359 -0.02101573 -515.0003 0 62000 -515.0003 -515.0003 -0.0011451966 0.0005274853 -0.0015298864 -0.0024331886 -515.0003 0 62100 -515.0003 -515.0003 -0.00016743199 -9.0604518e-05 -0.00018605777 -0.00022563368 -515.0003 0 62200 -515.0003 -515.0003 -3.8030382e-07 -5.6752797e-07 -2.0213495e-07 -3.7124854e-07 -515.0003 0 62225 -515.0003 -515.0003 -6.8977594e-09 6.871424e-10 5.6370883e-08 -7.7751303e-08 -515.0003 0 Loop time of 1.43462 on 1 procs for 1159 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 = -514.986745591 -515.000301188 -515.000301188 Force two-norm initial, final = 1.92113 1.04159e-10 Force max component initial, final = 1.77063 6.14145e-11 Final line search alpha, max atom move = 1 6.14145e-11 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0989 | 1.0989 | 1.0989 | 0.0 | 76.60 Neigh | 0.17006 | 0.17006 | 0.17006 | 0.0 | 11.85 Comm | 0.047395 | 0.047395 | 0.047395 | 0.0 | 3.30 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.001184 | 0.001184 | 0.001184 | 0.0 | 0.08 Other | | 0.1168 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 Neighbor list builds = 334 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62225 -515.19577 -515.19577 -558.30295 203.02651 283.92637 -2161.8617 -515.19577 0 62300 -515.2091 -515.2091 35.206111 72.627467 41.642275 -8.6514108 -515.2091 0 62400 -515.20919 -515.20919 -25.825923 -41.313428 -42.171401 6.0070611 -515.20919 0 62500 -515.2092 -515.2092 -1.6860712 0.82835992 1.1775049 -7.0640783 -515.2092 0 62600 -515.2092 -515.2092 1.6458389 -1.0330107 3.9420962 2.0284314 -515.2092 0 62700 -515.2092 -515.2092 1.0495691 1.6329642 -0.36261617 1.8783592 -515.2092 0 62800 -515.2092 -515.2092 -0.13938694 0.36318251 -0.10593993 -0.67540339 -515.2092 0 62900 -515.2092 -515.2092 -0.047506728 -0.72298187 0.71160775 -0.13114606 -515.2092 0 63000 -515.2092 -515.2092 0.01174784 0.016835509 -0.006868982 0.025276993 -515.2092 0 63100 -515.2092 -515.2092 -0.0001345074 0.00023179577 0.00014304598 -0.00077836397 -515.2092 0 63200 -515.2092 -515.2092 -2.0838529e-06 -6.4830244e-05 -4.3792558e-05 0.00010237124 -515.2092 0 63300 -515.2092 -515.2092 -6.7682587e-07 1.6386599e-06 -2.6625849e-06 -1.0065526e-06 -515.2092 0 63307 -515.2092 -515.2092 1.0848302e-05 1.8264698e-05 2.2983467e-05 -8.7032604e-06 -515.2092 0 Loop time of 1.30242 on 1 procs for 1082 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 = -515.195768371 -515.209202608 -515.209202608 Force two-norm initial, final = 1.84373 2.44822e-08 Force max component initial, final = 1.7067 1.81387e-08 Final line search alpha, max atom move = 1 1.81387e-08 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0376 | 1.0376 | 1.0376 | 0.0 | 79.67 Neigh | 0.11241 | 0.11241 | 0.11241 | 0.0 | 8.63 Comm | 0.040963 | 0.040963 | 0.040963 | 0.0 | 3.15 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.09 Other | | 0.11 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 Neighbor list builds = 228 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63307 -515.39898 -515.39898 -536.72396 -23.887725 422.23555 -2008.5197 -515.39898 0 63400 -515.41145 -515.41145 -5.3574171 -3.5838444 -2.9802448 -9.5081621 -515.41145 0 63500 -515.41147 -515.41147 1.2698014 1.5361029 1.4336438 0.83965763 -515.41147 0 63600 -515.41147 -515.41147 1.0088479 1.2873705 1.0497327 0.68944035 -515.41147 0 63700 -515.41147 -515.41147 0.026248967 0.040135127 0.018293549 0.020318226 -515.41147 0 63800 -515.41147 -515.41147 -0.0053727896 -0.0050152787 -0.008243415 -0.002859675 -515.41147 0 63900 -515.41147 -515.41147 -2.3388361e-07 -1.8130062e-06 -9.7572447e-07 2.0870798e-06 -515.41147 0 64000 -515.41147 -515.41147 7.2074512e-08 5.5046994e-08 4.842267e-08 1.1275387e-07 -515.41147 0 64011 -515.41147 -515.41147 -1.3513666e-09 9.5003847e-08 3.6091588e-08 -1.3514953e-07 -515.41147 0 Loop time of 0.776509 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 = -515.398982466 -515.411466731 -515.411466731 Force two-norm initial, final = 1.73583 1.35214e-10 Force max component initial, final = 1.58521 1.06689e-10 Final line search alpha, max atom move = 1 1.06689e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64419 | 0.64419 | 0.64419 | 0.0 | 82.96 Neigh | 0.040904 | 0.040904 | 0.040904 | 0.0 | 5.27 Comm | 0.023311 | 0.023311 | 0.023311 | 0.0 | 3.00 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.09 Other | | 0.06727 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 64011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64011 -515.58458 -515.58458 -465.14478 -179.29865 557.74121 -1773.8769 -515.58458 0 64100 -515.59516 -515.59516 23.276405 40.361177 13.911442 15.556595 -515.59516 0 64200 -515.59521 -515.59521 1.3921576 1.1949754 1.5755463 1.4059512 -515.59521 0 64300 -515.59521 -515.59521 0.8259474 -0.25561024 1.3358499 1.3976025 -515.59521 0 64400 -515.59521 -515.59521 0.023937512 0.023109583 0.024320339 0.024382613 -515.59521 0 64500 -515.59521 -515.59521 6.0650064e-07 5.9437499e-07 5.6848077e-07 6.5664615e-07 -515.59521 0 64575 -515.59521 -515.59521 1.5923825e-08 1.7866351e-08 3.3563005e-09 2.6548822e-08 -515.59521 0 Loop time of 0.691519 on 1 procs for 564 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 = -515.584583436 -515.595214077 -515.595214077 Force two-norm initial, final = 1.58163 3.92913e-11 Force max component initial, final = 1.39969 2.09532e-11 Final line search alpha, max atom move = 1 2.09532e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56337 | 0.56337 | 0.56337 | 0.0 | 81.47 Neigh | 0.045199 | 0.045199 | 0.045199 | 0.0 | 6.54 Comm | 0.021418 | 0.021418 | 0.021418 | 0.0 | 3.10 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.09 Other | | 0.06081 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 Neighbor list builds = 87 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 : 64575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64575 -515.73986 -515.73986 -357.62275 -288.12247 651.14984 -1435.8956 -515.73986 0 64600 -515.74759 -515.74759 -41.79419 -44.65004 51.979324 -132.71186 -515.74759 0 64700 -515.74791 -515.74791 -16.13814 -25.544596 -11.558521 -11.311304 -515.74791 0 64800 -515.74792 -515.74792 -1.3042402 -0.90876542 -1.6971727 -1.3067826 -515.74792 0 64900 -515.74792 -515.74792 -1.6693103 -1.4928054 -2.3841265 -1.130999 -515.74792 0 65000 -515.74792 -515.74792 -0.41859454 0.35806429 -0.85288889 -0.76095903 -515.74792 0 65100 -515.74792 -515.74792 -0.0070509854 -0.018335264 -0.027255385 0.024437693 -515.74792 0 65200 -515.74792 -515.74792 0.0065508079 0.006790704 0.0064762791 0.0063854406 -515.74792 0 65300 -515.74792 -515.74792 -8.0595856e-06 1.9186146e-06 -0.00016478729 0.00013868992 -515.74792 0 65394 -515.74792 -515.74792 4.1641039e-08 4.8220362e-08 5.4759077e-08 2.1943677e-08 -515.74792 0 Loop time of 0.915789 on 1 procs for 819 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 = -515.739858316 -515.74791732 -515.74791732 Force two-norm initial, final = 1.35698 8.06526e-11 Force max component initial, final = 1.13279 4.31824e-11 Final line search alpha, max atom move = 1 4.31824e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76098 | 0.76098 | 0.76098 | 0.0 | 83.10 Neigh | 0.046299 | 0.046299 | 0.046299 | 0.0 | 5.06 Comm | 0.027355 | 0.027355 | 0.027355 | 0.0 | 2.99 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.09 Other | | 0.08012 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 65394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65394 -515.85249 -515.85249 -240.44917 -353.98468 679.23154 -1046.5944 -515.85249 0 65400 -515.85674 -515.85674 -4.8196208 -157.97692 -60.570541 204.0886 -515.85674 0 65500 -515.85756 -515.85756 -1.1998141 15.830956 -4.7403357 -14.690062 -515.85756 0 65600 -515.85757 -515.85757 -0.15572538 -0.17463781 1.0855822 -1.3781206 -515.85757 0 65700 -515.85757 -515.85757 0.048707795 0.16213032 0.023177244 -0.039184178 -515.85757 0 65800 -515.85757 -515.85757 0.00045393385 0.0030254357 8.0111175e-05 -0.0017437453 -515.85757 0 65900 -515.85757 -515.85757 7.7068744e-09 2.3184838e-06 -1.4379773e-06 -8.5738589e-07 -515.85757 0 65908 -515.85757 -515.85757 5.5528368e-08 9.6632083e-07 -3.7204564e-07 -4.2769008e-07 -515.85757 0 Loop time of 0.599413 on 1 procs for 514 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 = -515.852490199 -515.857569582 -515.857569582 Force two-norm initial, final = 1.09159 1.49674e-09 Force max component initial, final = 0.825555 7.62247e-10 Final line search alpha, max atom move = 1 7.62247e-10 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48383 | 0.48383 | 0.48383 | 0.0 | 80.72 Neigh | 0.04429 | 0.04429 | 0.04429 | 0.0 | 7.39 Comm | 0.01896 | 0.01896 | 0.01896 | 0.0 | 3.16 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.09 Other | | 0.05165 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 65908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65908 -515.91442 -515.91442 -105.26999 -384.87894 646.99302 -577.92406 -515.91442 0 66000 -515.91652 -515.91652 1.8766701 -3.8780995 -2.0803232 11.588433 -515.91652 0 66100 -515.91653 -515.91653 -6.8291845 -8.5143538 -6.145989 -5.8272105 -515.91653 0 66200 -515.91653 -515.91653 0.60786184 -1.1111223 0.018847651 2.9158602 -515.91653 0 66300 -515.91653 -515.91653 -0.024044641 0.015113897 -0.18013568 0.092887864 -515.91653 0 66400 -515.91653 -515.91653 -0.001534985 -0.00022967894 -0.0013661188 -0.0030091573 -515.91653 0 66500 -515.91653 -515.91653 -0.0022535356 -0.0037643557 -0.00060308677 -0.0023931643 -515.91653 0 66600 -515.91653 -515.91653 -4.5407431e-05 -4.6874353e-05 -4.2519142e-05 -4.6828797e-05 -515.91653 0 66700 -515.91653 -515.91653 -7.5643088e-08 -2.1737669e-07 -4.1329298e-08 3.1776725e-08 -515.91653 0 66775 -515.91653 -515.91653 8.8104989e-09 -4.5240501e-09 2.0620741e-08 1.0334806e-08 -515.91653 0 Loop time of 1.0338 on 1 procs for 867 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 = -515.914420707 -515.91652608 -515.91652608 Force two-norm initial, final = 0.785414 2.02179e-11 Force max component initial, final = 0.510305 1.62586e-11 Final line search alpha, max atom move = 1 1.62586e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85192 | 0.85192 | 0.85192 | 0.0 | 82.41 Neigh | 0.055952 | 0.055952 | 0.055952 | 0.0 | 5.41 Comm | 0.031901 | 0.031901 | 0.031901 | 0.0 | 3.09 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.10 Other | | 0.09289 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4390 ave 4390 max 4390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 Neighbor list builds = 104 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 : 66775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66775 -515.92718 -515.92718 -31.221521 -558.82282 593.49343 -128.33518 -515.92718 0 66800 -515.92765 -515.92765 -19.257602 -28.533416 15.747981 -44.987373 -515.92765 0 66900 -515.92766 -515.92766 1.1967959 1.4023035 -0.87479115 3.0628752 -515.92766 0 67000 -515.92766 -515.92766 0.5888326 -0.34619383 0.91543618 1.1972555 -515.92766 0 67100 -515.92766 -515.92766 0.29377463 0.55083856 0.39891544 -0.068430107 -515.92766 0 67200 -515.92766 -515.92766 -0.0029237692 0.040622788 0.0077085043 -0.0571026 -515.92766 0 67300 -515.92766 -515.92766 -3.1015241e-05 0.00016134317 -0.00014395862 -0.00011043027 -515.92766 0 67321 -515.92766 -515.92766 -1.0163853e-06 4.6177118e-06 -4.6335689e-06 -3.0332988e-06 -515.92766 0 Loop time of 0.59919 on 1 procs for 546 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 = -515.92717677 -515.927660977 -515.927660977 Force two-norm initial, final = 0.659212 1.37539e-08 Force max component initial, final = 0.468091 3.65335e-09 Final line search alpha, max atom move = 1 3.65335e-09 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50838 | 0.50838 | 0.50838 | 0.0 | 84.84 Neigh | 0.018759 | 0.018759 | 0.018759 | 0.0 | 3.13 Comm | 0.017772 | 0.017772 | 0.017772 | 0.0 | 2.97 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.09 Other | | 0.05362 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 67321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67321 -515.90537 -515.90537 18.239206 -31.671773 -129.18764 215.57703 -515.90537 0 67400 -515.90569 -515.90569 0.052542273 -1.7448463 -1.1422154 3.0446885 -515.90569 0 67500 -515.90569 -515.90569 -1.9666454 -3.3946731 1.3621673 -3.8674305 -515.90569 0 67600 -515.90569 -515.90569 -0.62665491 -0.13022475 -1.1018179 -0.64792209 -515.90569 0 67698 -515.90569 -515.90569 0.081781372 0.13530016 0.084208722 0.02583523 -515.90569 0 Loop time of 0.419925 on 1 procs for 377 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 = -515.905366343 -515.905692031 -515.905692031 Force two-norm initial, final = 0.222939 0.000130324 Force max component initial, final = 0.170024 0.00010671 Final line search alpha, max atom move = 1 0.00010671 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35869 | 0.35869 | 0.35869 | 0.0 | 85.42 Neigh | 0.010226 | 0.010226 | 0.010226 | 0.0 | 2.44 Comm | 0.012348 | 0.012348 | 0.012348 | 0.0 | 2.94 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.09 Other | | 0.03822 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 67698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67698 -515.87278 -515.87278 13.620913 -852.40375 606.1137 287.15279 -515.87278 0 67700 -515.87302 -515.87302 130.47878 117.5821 79.657139 194.19711 -515.87302 0 67800 -515.87356 -515.87356 -5.4877092 25.569179 -24.266626 -17.765681 -515.87356 0 67900 -515.87356 -515.87356 -5.0358346 -7.9771142 -3.934854 -3.1955355 -515.87356 0 68000 -515.87356 -515.87356 -0.18662759 -0.088850501 -0.2698975 -0.20113477 -515.87356 0 68100 -515.87356 -515.87356 -0.00027448928 -0.0015082547 0.0011849832 -0.00050019638 -515.87356 0 68150 -515.87356 -515.87356 -0.0030143406 -0.002863801 -0.0027117937 -0.003467427 -515.87356 0 Loop time of 0.513369 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 = -515.87277524 -515.873562635 -515.873562635 Force two-norm initial, final = 0.865892 4.30489e-06 Force max component initial, final = 0.672283 2.73446e-06 Final line search alpha, max atom move = 1 2.73446e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42959 | 0.42959 | 0.42959 | 0.0 | 83.68 Neigh | 0.02233 | 0.02233 | 0.02233 | 0.0 | 4.35 Comm | 0.015347 | 0.015347 | 0.015347 | 0.0 | 2.99 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.09 Other | | 0.04552 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 68150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68150 -515.81459 -515.81459 -77.193806 -1034.997 536.94844 266.46711 -515.81459 0 68200 -515.81558 -515.81558 -6.2598727 -8.406591 -2.2977454 -8.0752817 -515.81558 0 68300 -515.81558 -515.81558 -3.2570435 -2.7107187 -4.0684014 -2.9920102 -515.81558 0 68400 -515.81558 -515.81558 0.28269572 0.68744005 0.23389321 -0.073246107 -515.81558 0 68500 -515.81558 -515.81558 0.026268969 0.11868812 -0.13587832 0.095997106 -515.81558 0 68554 -515.81558 -515.81558 -0.028290622 -0.024149373 -0.024630747 -0.036091746 -515.81558 0 Loop time of 0.46414 on 1 procs for 404 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 = -515.814585662 -515.815583306 -515.815583306 Force two-norm initial, final = 0.958095 4.48693e-05 Force max component initial, final = 0.816281 2.84605e-05 Final line search alpha, max atom move = 1 2.84605e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39568 | 0.39568 | 0.39568 | 0.0 | 85.25 Neigh | 0.012054 | 0.012054 | 0.012054 | 0.0 | 2.60 Comm | 0.01345 | 0.01345 | 0.01345 | 0.0 | 2.90 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.09 Other | | 0.04243 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 68554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68554 -515.73893 -515.73893 3.9349902 -831.72217 501.13229 342.39485 -515.73893 0 68600 -515.74013 -515.74013 -5.3547535 -5.3965186 -9.3167599 -1.350982 -515.74013 0 68700 -515.74013 -515.74013 1.3769534 2.0645217 0.0699484 1.9963901 -515.74013 0 68800 -515.74013 -515.74013 0.70836594 1.1877099 -0.27723631 1.2146242 -515.74013 0 68900 -515.74013 -515.74013 0.41886205 0.42225764 0.2250643 0.60926422 -515.74013 0 69000 -515.74013 -515.74013 -0.025058711 -0.012163703 -0.054354362 -0.008658069 -515.74013 0 69009 -515.74013 -515.74013 -0.013934067 -0.020871023 -0.026934228 0.0060030489 -515.74013 0 Loop time of 0.506902 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 = -515.738931832 -515.740134485 -515.740134485 Force two-norm initial, final = 0.836213 2.79039e-05 Force max component initial, final = 0.655917 2.12353e-05 Final line search alpha, max atom move = 1 2.12353e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43531 | 0.43531 | 0.43531 | 0.0 | 85.88 Neigh | 0.010844 | 0.010844 | 0.010844 | 0.0 | 2.14 Comm | 0.01445 | 0.01445 | 0.01445 | 0.0 | 2.85 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.10 Other | | 0.04571 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20338 ave 20338 max 20338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20338 Ave neighs/atom = 175.328 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 : 69009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69009 -515.6534 -515.6534 191.80293 -399.40053 469.15601 505.65332 -515.6534 0 69100 -515.6549 -515.6549 20.305147 36.170145 12.681976 12.063321 -515.6549 0 69200 -515.65491 -515.65491 -0.44930263 -0.33927291 -0.5794965 -0.42913848 -515.65491 0 69300 -515.65491 -515.65491 -0.013550718 -0.037473348 -0.0033294905 0.00015068497 -515.65491 0 69400 -515.65491 -515.65491 -0.00085489137 -0.0029489495 0.0010340837 -0.00064980821 -515.65491 0 69500 -515.65491 -515.65491 1.2269983e-07 1.5970241e-07 1.098413e-07 9.8555787e-08 -515.65491 0 69549 -515.65491 -515.65491 8.0575226e-09 -2.5485691e-08 2.7596306e-08 2.2061954e-08 -515.65491 0 Loop time of 0.586834 on 1 procs for 540 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 = -515.653403832 -515.654905663 -515.654905663 Force two-norm initial, final = 0.668054 3.45669e-11 Force max component initial, final = 0.398759 2.17607e-11 Final line search alpha, max atom move = 1 2.17607e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50134 | 0.50134 | 0.50134 | 0.0 | 85.43 Neigh | 0.015248 | 0.015248 | 0.015248 | 0.0 | 2.60 Comm | 0.017059 | 0.017059 | 0.017059 | 0.0 | 2.91 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.10 Other | | 0.0525 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20334 ave 20334 max 20334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20334 Ave neighs/atom = 175.293 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 : 69549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69549 -515.56742 -515.56742 389.45134 41.717125 414.47479 712.16211 -515.56742 0 69600 -515.56916 -515.56916 1.5999132 -12.059103 -8.0050211 24.863863 -515.56916 0 69700 -515.5692 -515.5692 4.8833495 -8.0397037 11.195218 11.494534 -515.5692 0 69800 -515.5692 -515.5692 2.7247457 3.8267287 0.94925592 3.3982525 -515.5692 0 69900 -515.5692 -515.5692 0.46571862 0.34756605 0.42710652 0.62248331 -515.5692 0 70000 -515.5692 -515.5692 -0.0071318994 -0.054373867 0.0042486291 0.02872954 -515.5692 0 70100 -515.5692 -515.5692 -0.0036010393 -1.9294994e-05 -0.0053188683 -0.0054649545 -515.5692 0 70200 -515.5692 -515.5692 -0.00039368446 0.0019029936 0.00071612825 -0.0038001752 -515.5692 0 70300 -515.5692 -515.5692 5.1427318e-06 2.5153904e-05 1.9139972e-05 -2.8865681e-05 -515.5692 0 70369 -515.5692 -515.5692 -4.0088553e-08 -8.8412951e-08 -4.3151922e-08 1.1299214e-08 -515.5692 0 Loop time of 0.919592 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 = -515.567420726 -515.569201715 -515.569201715 Force two-norm initial, final = 0.691432 8.44579e-11 Force max component initial, final = 0.56165 6.97396e-11 Final line search alpha, max atom move = 1 6.97396e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77149 | 0.77149 | 0.77149 | 0.0 | 83.89 Neigh | 0.038469 | 0.038469 | 0.038469 | 0.0 | 4.18 Comm | 0.027323 | 0.027323 | 0.027323 | 0.0 | 2.97 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.10 Other | | 0.08123 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20318 ave 20318 max 20318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20318 Ave neighs/atom = 175.155 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 : 70369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70369 -515.49249 -515.49249 447.33418 256.73978 308.7769 776.48587 -515.49249 0 70400 -515.49393 -515.49393 -62.027984 -61.253705 -23.266695 -101.56355 -515.49393 0 70500 -515.494 -515.494 3.591877 0.097005864 5.7751149 4.9035103 -515.494 0 70600 -515.494 -515.494 0.019161571 0.13308818 -0.11399444 0.038390973 -515.494 0 70700 -515.494 -515.494 0.82565602 0.40363247 1.038865 1.0344706 -515.494 0 70800 -515.494 -515.494 0.00072805184 -0.037508153 0.010336727 0.029355581 -515.494 0 70812 -515.494 -515.494 -0.0011994482 -0.0053288512 0.0022359985 -0.00050549192 -515.494 0 Loop time of 0.502308 on 1 procs for 443 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 = -515.492486093 -515.493999714 -515.493999714 Force two-norm initial, final = 0.717704 7.79772e-06 Force max component initial, final = 0.612489 4.2039e-06 Final line search alpha, max atom move = 1 4.2039e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40982 | 0.40982 | 0.40982 | 0.0 | 81.59 Neigh | 0.033735 | 0.033735 | 0.033735 | 0.0 | 6.72 Comm | 0.015441 | 0.015441 | 0.015441 | 0.0 | 3.07 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.08 Other | | 0.04279 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20278 ave 20278 max 20278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20278 Ave neighs/atom = 174.81 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 : 70812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70812 -515.43939 -515.43939 344.02646 216.00478 169.8229 646.2517 -515.43939 0 70900 -515.44017 -515.44017 2.7524841 2.6717646 2.2434501 3.3422377 -515.44017 0 71000 -515.44018 -515.44018 0.0082917264 0.062624635 -0.10375716 0.066007704 -515.44018 0 71100 -515.44018 -515.44018 0.0018184789 0.00058992162 0.0019952496 0.0028702654 -515.44018 0 71190 -515.44018 -515.44018 1.716848e-05 3.7398756e-05 -6.138103e-06 2.0244787e-05 -515.44018 0 Loop time of 0.467106 on 1 procs for 378 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 = -515.439389013 -515.440176086 -515.440176086 Force two-norm initial, final = 0.568464 1.41254e-07 Force max component initial, final = 0.509875 3.72604e-08 Final line search alpha, max atom move = 1 3.72604e-08 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38519 | 0.38519 | 0.38519 | 0.0 | 82.46 Neigh | 0.02513 | 0.02513 | 0.02513 | 0.0 | 5.38 Comm | 0.01435 | 0.01435 | 0.01435 | 0.0 | 3.07 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.02 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.09 Other | | 0.04194 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20282 ave 20282 max 20282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20282 Ave neighs/atom = 174.845 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 : 71190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71190 -515.41538 -515.41538 205.44043 145.83417 21.570474 448.91665 -515.41538 0 71200 -515.41558 -515.41558 16.419537 107.72603 4.0233042 -62.490724 -515.41558 0 71300 -515.41566 -515.41566 0.16996246 0.30874772 -0.092018802 0.29315846 -515.41566 0 71400 -515.41566 -515.41566 0.92611355 1.4799984 0.63717154 0.66117068 -515.41566 0 71500 -515.41566 -515.41566 -1.2976573 -1.0009286 -1.0392664 -1.8527769 -515.41566 0 71586 -515.41566 -515.41566 0.0012563087 0.036245799 0.031808259 -0.064285132 -515.41566 0 Loop time of 0.435761 on 1 procs for 396 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 = -515.41538091 -515.415663996 -515.415663996 Force two-norm initial, final = 0.377552 6.40468e-05 Force max component initial, final = 0.354247 5.07282e-05 Final line search alpha, max atom move = 1 5.07282e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37084 | 0.37084 | 0.37084 | 0.0 | 85.10 Neigh | 0.012156 | 0.012156 | 0.012156 | 0.0 | 2.79 Comm | 0.012876 | 0.012876 | 0.012876 | 0.0 | 2.95 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.09 Other | | 0.03939 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 71586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71586 -515.42245 -515.42245 68.511396 92.657708 -120.56069 233.43717 -515.42245 0 71600 -515.42259 -515.42259 8.4212976 11.255231 6.3819669 7.6266947 -515.42259 0 71700 -515.42263 -515.42263 -1.1019846 0.69144569 0.46124586 -4.4586452 -515.42263 0 71800 -515.42263 -515.42263 -0.45346783 0.26878876 -0.7895186 -0.83967365 -515.42263 0 71900 -515.42263 -515.42263 -0.21213633 -0.18709184 -0.42405246 -0.025264673 -515.42263 0 72000 -515.42263 -515.42263 0.044170434 0.0016547741 0.024019898 0.10683663 -515.42263 0 72100 -515.42263 -515.42263 0.13906368 0.071382841 0.049912315 0.29589588 -515.42263 0 72200 -515.42263 -515.42263 0.021906228 0.0017233616 -0.03529591 0.099291234 -515.42263 0 72300 -515.42263 -515.42263 -0.0017535284 -0.0017654447 0.00067085474 -0.0041659951 -515.42263 0 72400 -515.42263 -515.42263 1.7468911e-05 1.5030013e-05 1.5209485e-05 2.2167235e-05 -515.42263 0 72464 -515.42263 -515.42263 -1.2467961e-10 -8.4175386e-10 5.3162274e-09 -4.8485124e-09 -515.42263 0 Loop time of 0.989982 on 1 procs for 878 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 = -515.422447804 -515.42262957 -515.42262957 Force two-norm initial, final = 0.226411 1.55658e-11 Force max component initial, final = 0.184229 4.37531e-12 Final line search alpha, max atom move = 1 4.37531e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85337 | 0.85337 | 0.85337 | 0.0 | 86.20 Neigh | 0.016661 | 0.016661 | 0.016661 | 0.0 | 1.68 Comm | 0.028202 | 0.028202 | 0.028202 | 0.0 | 2.85 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.09 Other | | 0.09066 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 72464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72464 -515.45544 -515.45544 -188.46309 -143.38062 -265.42643 -156.5822 -515.45544 0 72500 -515.45596 -515.45596 -35.251537 -54.014894 -12.020746 -39.718971 -515.45596 0 72600 -515.456 -515.456 1.1329718 12.50999 -7.0999478 -2.0111264 -515.456 0 72700 -515.45601 -515.45601 2.6802215 3.2941192 -0.28938633 5.0359318 -515.45601 0 72800 -515.45601 -515.45601 -0.47434191 -0.69555848 -0.63396427 -0.09350298 -515.45601 0 72900 -515.45601 -515.45601 0.0067324796 0.0061453815 0.0036923996 0.010359658 -515.45601 0 73000 -515.45601 -515.45601 4.9132075e-05 -0.0017101275 0.00058672071 0.0012708031 -515.45601 0 73100 -515.45601 -515.45601 3.8427764e-06 2.4675355e-05 2.3470554e-06 -1.5494082e-05 -515.45601 0 73200 -515.45601 -515.45601 1.4252896e-07 8.5387453e-07 -2.9980466e-07 -1.2648299e-07 -515.45601 0 73266 -515.45601 -515.45601 -1.4146806e-09 3.0914092e-09 -1.0596203e-08 3.260752e-09 -515.45601 0 Loop time of 0.935147 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 = -515.455441985 -515.456006372 -515.456006372 Force two-norm initial, final = 0.295369 9.84925e-12 Force max component initial, final = 0.209483 8.36237e-12 Final line search alpha, max atom move = 1 8.36237e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78524 | 0.78524 | 0.78524 | 0.0 | 83.97 Neigh | 0.038042 | 0.038042 | 0.038042 | 0.0 | 4.07 Comm | 0.027654 | 0.027654 | 0.027654 | 0.0 | 2.96 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.10 Other | | 0.08315 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 72 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 : 73266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73266 -515.50552 -515.50552 -431.4792 -346.14522 -405.63087 -542.66149 -515.50552 0 73300 -515.50684 -515.50684 -54.11856 -12.095829 -35.349588 -114.91026 -515.50684 0 73400 -515.50692 -515.50692 15.853965 4.9081614 35.322224 7.33151 -515.50692 0 73500 -515.50693 -515.50693 -9.4585722 -16.273639 -3.5064863 -8.5955918 -515.50693 0 73600 -515.50693 -515.50693 -0.24557081 0.38975076 -0.62714418 -0.49931902 -515.50693 0 73700 -515.50693 -515.50693 -0.004816918 -0.0058455667 -0.016116059 0.007510872 -515.50693 0 73800 -515.50693 -515.50693 -0.00010681668 -0.00010399638 -9.3042764e-05 -0.00012341089 -515.50693 0 73900 -515.50693 -515.50693 -6.4939344e-06 -7.4410162e-06 -3.4879736e-06 -8.5528135e-06 -515.50693 0 74000 -515.50693 -515.50693 -1.7023248e-08 -1.6730757e-07 9.8079399e-08 1.8158425e-08 -515.50693 0 74029 -515.50693 -515.50693 3.3273297e-08 1.4786884e-08 3.7255178e-08 4.777783e-08 -515.50693 0 Loop time of 0.883873 on 1 procs for 763 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 = -515.50552202 -515.506927538 -515.506927538 Force two-norm initial, final = 0.630475 7.55179e-11 Force max component initial, final = 0.428239 3.76987e-11 Final line search alpha, max atom move = 1 3.76987e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73904 | 0.73904 | 0.73904 | 0.0 | 83.61 Neigh | 0.040371 | 0.040371 | 0.040371 | 0.0 | 4.57 Comm | 0.026155 | 0.026155 | 0.026155 | 0.0 | 2.96 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.09 Other | | 0.07735 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 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 : 74029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74029 -515.56477 -515.56477 -493.91058 -236.75859 -511.8032 -733.16995 -515.56477 0 74100 -515.56676 -515.56676 -36.351696 -36.763499 -28.205015 -44.086574 -515.56676 0 74200 -515.5668 -515.5668 -18.061153 -27.740809 -21.845733 -4.5969174 -515.5668 0 74300 -515.56681 -515.56681 -0.009597944 0.4398577 0.56494624 -1.0335978 -515.56681 0 74400 -515.56681 -515.56681 0.068805839 0.72343567 0.90736425 -1.4243824 -515.56681 0 74500 -515.56681 -515.56681 -0.001891921 -0.0019523573 -0.0016950256 -0.0020283801 -515.56681 0 74509 -515.56681 -515.56681 0.0057152683 0.00073135974 0.017822175 -0.0014077298 -515.56681 0 Loop time of 0.613023 on 1 procs for 480 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 = -515.564774222 -515.566805921 -515.566805921 Force two-norm initial, final = 0.763938 1.41987e-05 Force max component initial, final = 0.578437 1.40578e-05 Final line search alpha, max atom move = 1 1.40578e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46421 | 0.46421 | 0.46421 | 0.0 | 75.73 Neigh | 0.078988 | 0.078988 | 0.078988 | 0.0 | 12.89 Comm | 0.02047 | 0.02047 | 0.02047 | 0.0 | 3.34 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.08 Other | | 0.04875 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20266 ave 20266 max 20266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20266 Ave neighs/atom = 174.707 Neighbor list builds = 158 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74509 -515.62568 -515.62568 -397.46985 133.0831 -572.33251 -753.16015 -515.62568 0 74600 -515.62779 -515.62779 4.1172496 2.9442022 -1.5502959 10.957842 -515.62779 0 74700 -515.62779 -515.62779 2.4880214 -0.16164919 1.4834654 6.142248 -515.62779 0 74800 -515.62779 -515.62779 -0.0033435264 -0.047720483 0.11003396 -0.072344052 -515.62779 0 74900 -515.62779 -515.62779 -0.0030468982 0.0028542818 -0.024162145 0.012167169 -515.62779 0 75000 -515.62779 -515.62779 -1.2403489e-07 -4.887505e-07 -3.5886958e-06 3.7053416e-06 -515.62779 0 75048 -515.62779 -515.62779 7.8162643e-09 -3.7487609e-08 4.6098684e-08 1.4837718e-08 -515.62779 0 Loop time of 0.591308 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 = -515.625678992 -515.627790325 -515.627790325 Force two-norm initial, final = 0.785939 1.1867e-10 Force max component initial, final = 0.59404 3.63556e-11 Final line search alpha, max atom move = 1 3.63556e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50045 | 0.50045 | 0.50045 | 0.0 | 84.63 Neigh | 0.021321 | 0.021321 | 0.021321 | 0.0 | 3.61 Comm | 0.017321 | 0.017321 | 0.017321 | 0.0 | 2.93 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.09 Other | | 0.05158 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20186 ave 20186 max 20186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20186 Ave neighs/atom = 174.017 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 : 75048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75048 -515.68113 -515.68113 -257.08836 539.71385 -608.49588 -702.48306 -515.68113 0 75100 -515.68303 -515.68303 16.864652 41.326168 -31.93362 41.201409 -515.68303 0 75200 -515.68309 -515.68309 -2.452601 0.34989068 -0.093641962 -7.6140516 -515.68309 0 75300 -515.68309 -515.68309 -0.020521177 0.15560926 0.14432115 -0.36149394 -515.68309 0 75400 -515.68309 -515.68309 -0.052031566 0.045317877 0.052987084 -0.25439966 -515.68309 0 75500 -515.68309 -515.68309 -4.3359706e-05 0.0019821238 -0.00050892 -0.0016032829 -515.68309 0 75600 -515.68309 -515.68309 -1.3600712e-07 -4.1906892e-07 1.4951261e-07 -1.3846504e-07 -515.68309 0 75631 -515.68309 -515.68309 -3.9248695e-08 -2.4248237e-08 -4.3116899e-08 -5.038095e-08 -515.68309 0 Loop time of 0.664193 on 1 procs for 583 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 = -515.681130792 -515.683090363 -515.683090363 Force two-norm initial, final = 0.871612 5.82218e-11 Force max component initial, final = 0.553937 3.97306e-11 Final line search alpha, max atom move = 1 3.97306e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55574 | 0.55574 | 0.55574 | 0.0 | 83.67 Neigh | 0.028911 | 0.028911 | 0.028911 | 0.0 | 4.35 Comm | 0.019672 | 0.019672 | 0.019672 | 0.0 | 2.96 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.09 Other | | 0.0591 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 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 : 75631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75631 -515.7245 -515.7245 -169.80679 752.85787 -646.11574 -616.16252 -515.7245 0 75700 -515.72608 -515.72608 -21.139406 -30.724002 -58.422689 25.728474 -515.72608 0 75800 -515.72615 -515.72615 -20.564254 -16.995857 -17.460928 -27.235978 -515.72615 0 75900 -515.72618 -515.72618 -1.1987395 2.8344242 2.500682 -8.9313249 -515.72618 0 76000 -515.72618 -515.72618 -0.88552173 -1.0087183 -0.92865002 -0.71919691 -515.72618 0 76100 -515.72618 -515.72618 0.032443528 -0.063103259 0.16756165 -0.0071278077 -515.72618 0 76200 -515.72618 -515.72618 0.0040660831 0.023773079 -0.0088896861 -0.0026851442 -515.72618 0 76300 -515.72618 -515.72618 0.048017516 0.029747804 0.067469049 0.046835695 -515.72618 0 76400 -515.72618 -515.72618 4.3919272e-05 0.0004040092 -0.00035858001 8.632862e-05 -515.72618 0 76500 -515.72618 -515.72618 1.4407599e-07 -1.7316599e-06 2.1726767e-06 -8.788866e-09 -515.72618 0 76529 -515.72618 -515.72618 6.6541249e-09 1.9594449e-08 -1.1791527e-08 1.2159453e-08 -515.72618 0 Loop time of 1.11528 on 1 procs for 898 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 = -515.724501174 -515.726183916 -515.726183916 Force two-norm initial, final = 0.93731 2.91616e-11 Force max component initial, final = 0.593554 1.54401e-11 Final line search alpha, max atom move = 1 1.54401e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85257 | 0.85257 | 0.85257 | 0.0 | 76.44 Neigh | 0.13551 | 0.13551 | 0.13551 | 0.0 | 12.15 Comm | 0.036519 | 0.036519 | 0.036519 | 0.0 | 3.27 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.08 Other | | 0.08956 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 270 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76529 -515.74733 -515.74733 -139.85571 698.86666 -697.28844 -421.14535 -515.74733 0 76600 -515.7483 -515.7483 -18.116035 -27.565986 -42.951549 16.169431 -515.7483 0 76700 -515.74832 -515.74832 -4.8014142 -1.7454049 -8.3487041 -4.3101335 -515.74832 0 76800 -515.74833 -515.74833 -0.75285707 1.8871335 2.0284402 -6.1741449 -515.74833 0 76900 -515.74833 -515.74833 0.05124211 1.4390462 -0.70021736 -0.58510248 -515.74833 0 76984 -515.74833 -515.74833 0.12299607 0.11100901 0.18008946 0.077889732 -515.74833 0 Loop time of 0.571721 on 1 procs for 455 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 = -515.747334127 -515.748331241 -515.748331241 Force two-norm initial, final = 0.855592 0.000179191 Force max component initial, final = 0.550908 0.00014199 Final line search alpha, max atom move = 1 0.00014199 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44636 | 0.44636 | 0.44636 | 0.0 | 78.07 Neigh | 0.059154 | 0.059154 | 0.059154 | 0.0 | 10.35 Comm | 0.018394 | 0.018394 | 0.018394 | 0.0 | 3.22 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.08 Other | | 0.04726 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 76984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76984 -515.73459 -515.73459 44.809655 654.02755 -719.67603 200.07745 -515.73459 0 77000 -515.73571 -515.73571 -37.683599 -10.726268 -29.739447 -72.585081 -515.73571 0 77100 -515.73595 -515.73595 7.9734973 -3.1921685 3.3362759 23.776384 -515.73595 0 77200 -515.73598 -515.73598 12.588735 5.4179538 42.784457 -10.436205 -515.73598 0 77300 -515.73599 -515.73599 -3.1427335 -1.096439 -5.664901 -2.6668605 -515.73599 0 77400 -515.73599 -515.73599 -0.039973776 0.067637242 -0.29407453 0.10651596 -515.73599 0 77500 -515.73599 -515.73599 -0.10088254 -0.33631602 -0.016848276 0.050516665 -515.73599 0 77600 -515.73599 -515.73599 -0.042742991 0.10118677 -0.033494261 -0.19592148 -515.73599 0 77700 -515.73599 -515.73599 -0.00021032228 -0.00075555567 -0.00031000881 0.00043459764 -515.73599 0 77800 -515.73599 -515.73599 0.00059822912 0.0013033927 0.00082701389 -0.00033571919 -515.73599 0 77900 -515.73599 -515.73599 2.2944619e-06 -1.1680044e-06 6.764824e-06 1.286566e-06 -515.73599 0 77951 -515.73599 -515.73599 1.0031684e-05 5.2003428e-06 2.01605e-05 4.73421e-06 -515.73599 0 Loop time of 1.12219 on 1 procs for 967 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 = -515.734590891 -515.735991458 -515.735991458 Force two-norm initial, final = 0.799546 1.69024e-08 Force max component initial, final = 0.567246 1.58963e-08 Final line search alpha, max atom move = 1 1.58963e-08 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91984 | 0.91984 | 0.91984 | 0.0 | 81.97 Neigh | 0.071216 | 0.071216 | 0.071216 | 0.0 | 6.35 Comm | 0.034121 | 0.034121 | 0.034121 | 0.0 | 3.04 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.09 Other | | 0.09576 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 152 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77951 -515.67469 -515.67469 418.16776 749.29958 -662.41627 1167.62 -515.67469 0 78000 -515.67947 -515.67947 9.2178333 17.611713 4.5826156 5.4591709 -515.67947 0 78100 -515.67965 -515.67965 -3.3183665 -3.7741816 2.5700014 -8.7509191 -515.67965 0 78200 -515.67966 -515.67966 -1.9890668 8.3551505 -8.2596808 -6.0626703 -515.67966 0 78300 -515.67966 -515.67966 0.13128338 0.32938597 0.088860941 -0.024396761 -515.67966 0 78400 -515.67966 -515.67966 0.024303205 0.03114653 0.022589986 0.0191731 -515.67966 0 78500 -515.67966 -515.67966 0.00055269157 -0.00087594039 0.0018410337 0.00069298137 -515.67966 0 78591 -515.67966 -515.67966 -8.8048179e-06 -9.3795689e-06 1.7199676e-05 -3.4234561e-05 -515.67966 0 Loop time of 0.749933 on 1 procs for 640 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 = -515.674687592 -515.679664821 -515.679664821 Force two-norm initial, final = 1.2612 7.69555e-08 Force max component initial, final = 0.920332 2.69804e-08 Final line search alpha, max atom move = 1 2.69804e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61817 | 0.61817 | 0.61817 | 0.0 | 82.43 Neigh | 0.043886 | 0.043886 | 0.043886 | 0.0 | 5.85 Comm | 0.022712 | 0.022712 | 0.022712 | 0.0 | 3.03 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.09 Other | | 0.0644 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 89 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 : 78591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78591 -515.57168 -515.57168 675.36083 757.69992 -569.37647 1837.759 -515.57168 0 78600 -515.57942 -515.57942 -513.16268 -489.5841 -34.917271 -1014.9867 -515.57942 0 78700 -515.58136 -515.58136 22.932583 26.673963 -60.71366 102.83745 -515.58136 0 78800 -515.58139 -515.58139 -4.6673047 -8.3683826 -1.5181272 -4.1154044 -515.58139 0 78900 -515.58139 -515.58139 -0.11489172 0.0084833993 -0.22299543 -0.13016312 -515.58139 0 79000 -515.58139 -515.58139 -0.0032924647 0.020901182 -0.025716179 -0.0050623975 -515.58139 0 79100 -515.58139 -515.58139 -2.0599592e-06 -2.3958608e-05 4.0638221e-05 -2.2859491e-05 -515.58139 0 79200 -515.58139 -515.58139 -5.8319764e-08 -4.7895783e-08 -3.2358423e-08 -9.4705085e-08 -515.58139 0 79232 -515.58139 -515.58139 -6.7665804e-09 -1.6496013e-08 1.0918084e-08 -1.4721812e-08 -515.58139 0 Loop time of 0.742438 on 1 procs for 641 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 = -515.571677811 -515.58138978 -515.58138978 Force two-norm initial, final = 1.70931 3.34955e-11 Force max component initial, final = 1.4489 1.30088e-11 Final line search alpha, max atom move = 1 1.30088e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61898 | 0.61898 | 0.61898 | 0.0 | 83.37 Neigh | 0.036278 | 0.036278 | 0.036278 | 0.0 | 4.89 Comm | 0.022119 | 0.022119 | 0.022119 | 0.0 | 2.98 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.08 Other | | 0.06425 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 79232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79232 -515.43793 -515.43793 764.26736 639.96818 -492.02119 2144.8551 -515.43793 0 79300 -515.44993 -515.44993 -89.995058 -64.879533 -69.416239 -135.6894 -515.44993 0 79400 -515.45011 -515.45011 -20.978962 -24.787692 -23.420368 -14.728827 -515.45011 0 79500 -515.45013 -515.45013 0.51907687 -0.90561791 -1.1962277 3.6590762 -515.45013 0 79600 -515.45014 -515.45014 0.046972657 0.32789072 -0.33084421 0.14387146 -515.45014 0 79700 -515.45014 -515.45014 -0.0040446283 0.028659981 -0.045835089 0.0050412235 -515.45014 0 79800 -515.45014 -515.45014 0.0067301895 0.01678116 -0.00085924276 0.0042686511 -515.45014 0 79900 -515.45014 -515.45014 -0.00013665108 -0.00016659987 9.0601452e-05 -0.00033395483 -515.45014 0 80000 -515.45014 -515.45014 4.169051e-07 6.3632164e-07 1.5708961e-07 4.5730404e-07 -515.45014 0 80089 -515.45014 -515.45014 1.3069558e-08 1.1426411e-08 3.4811498e-08 -7.0292351e-09 -515.45014 0 Loop time of 1.07784 on 1 procs for 857 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 = -515.437926054 -515.45013574 -515.45013574 Force two-norm initial, final = 1.90711 3.24551e-11 Force max component initial, final = 1.69165 2.74723e-11 Final line search alpha, max atom move = 1 2.74723e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.823 | 0.823 | 0.823 | 0.0 | 76.36 Neigh | 0.13228 | 0.13228 | 0.13228 | 0.0 | 12.27 Comm | 0.035475 | 0.035475 | 0.035475 | 0.0 | 3.29 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.08 Other | | 0.08605 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 254 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80089 -515.28091 -515.28091 773.56656 420.3481 -395.47047 2295.8221 -515.28091 0 80100 -515.2928 -515.2928 488.54548 6.4887156 981.80319 477.34453 -515.2928 0 80200 -515.29431 -515.29431 22.574686 49.068458 14.248192 4.4074088 -515.29431 0 80300 -515.29432 -515.29432 1.9431141 6.5793222 -0.23895601 -0.51102372 -515.29432 0 80400 -515.29432 -515.29432 0.14862954 0.43651715 0.19970583 -0.19033436 -515.29432 0 80500 -515.29432 -515.29432 0.057682414 0.047015855 0.0051257791 0.12090561 -515.29432 0 80600 -515.29432 -515.29432 0.00030162823 0.00023763358 0.00022232483 0.00044492628 -515.29432 0 80700 -515.29432 -515.29432 3.9778076e-07 5.7877383e-07 -3.1101409e-08 6.4566985e-07 -515.29432 0 80800 -515.29432 -515.29432 -7.0090469e-08 -1.0828816e-07 -6.523178e-08 -3.6751463e-08 -515.29432 0 80821 -515.29432 -515.29432 1.7940738e-08 -2.5707934e-08 1.8831623e-08 6.0698524e-08 -515.29432 0 Loop time of 0.842905 on 1 procs for 732 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 = -515.280906802 -515.294323349 -515.294323349 Force two-norm initial, final = 1.98261 5.837e-11 Force max component initial, final = 1.81141 4.78843e-11 Final line search alpha, max atom move = 1 4.78843e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69689 | 0.69689 | 0.69689 | 0.0 | 82.68 Neigh | 0.047906 | 0.047906 | 0.047906 | 0.0 | 5.68 Comm | 0.025034 | 0.025034 | 0.025034 | 0.0 | 2.97 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.09 Other | | 0.07214 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 80821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80821 -515.10765 -515.10765 722.39571 128.03176 -290.53591 2329.6913 -515.10765 0 80900 -515.12125 -515.12125 -15.07893 6.7827236 -22.403582 -29.615932 -515.12125 0 81000 -515.12129 -515.12129 0.29090004 -1.5984221 1.663804 0.8073182 -515.12129 0 81100 -515.12129 -515.12129 -1.4104685 -2.473431 -1.7398892 -0.01808524 -515.12129 0 81200 -515.12129 -515.12129 -0.26894807 -0.50777861 -0.45512625 0.15606067 -515.12129 0 81300 -515.1213 -515.1213 0.051265407 0.047379668 0.028484295 0.077932257 -515.1213 0 81400 -515.1213 -515.1213 0.016018171 -0.076137506 0.10488119 0.019310828 -515.1213 0 81500 -515.1213 -515.1213 0.001222813 -0.0044631619 0.0055803028 0.0025512981 -515.1213 0 81600 -515.1213 -515.1213 4.0021736e-06 0.00018767577 0.00028956784 -0.00046523709 -515.1213 0 81700 -515.1213 -515.1213 1.8539316e-08 1.0371239e-08 6.4919406e-08 -1.9672697e-08 -515.1213 0 81789 -515.1213 -515.1213 -4.6640008e-09 -7.7372882e-09 -1.4722044e-10 -6.1074939e-09 -515.1213 0 Loop time of 1.0848 on 1 procs for 968 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 = -515.107650218 -515.121295055 -515.121295055 Force two-norm initial, final = 1.97993 1.31863e-11 Force max component initial, final = 1.83879 6.1095e-12 Final line search alpha, max atom move = 1 6.1095e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91694 | 0.91694 | 0.91694 | 0.0 | 84.53 Neigh | 0.04017 | 0.04017 | 0.04017 | 0.0 | 3.70 Comm | 0.031481 | 0.031481 | 0.031481 | 0.0 | 2.90 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.09 Other | | 0.09502 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 81789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81789 -514.92545 -514.92545 617.40161 -232.68275 -199.05416 2283.9417 -514.92545 0 81800 -514.93721 -514.93721 -103.72169 -85.475431 -314.07994 88.390311 -514.93721 0 81900 -514.9386 -514.9386 24.106141 48.022707 -35.486619 59.782335 -514.9386 0 82000 -514.93862 -514.93862 -0.24339882 1.3291269 -1.8800447 -0.1792787 -514.93862 0 82100 -514.93862 -514.93862 0.28544926 0.12844912 0.54388507 0.18401358 -514.93862 0 82200 -514.93862 -514.93862 -0.0010102588 -0.0016607109 -4.8976202e-05 -0.0013210894 -514.93862 0 Loop time of 0.510792 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 = -514.925447081 -514.938623629 -514.938623629 Force two-norm initial, final = 1.94486 3.46239e-06 Force max component initial, final = 1.80324 1.31182e-06 Final line search alpha, max atom move = 1 1.31182e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39346 | 0.39346 | 0.39346 | 0.0 | 77.03 Neigh | 0.058874 | 0.058874 | 0.058874 | 0.0 | 11.53 Comm | 0.016643 | 0.016643 | 0.016643 | 0.0 | 3.26 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.08 Other | | 0.04131 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 112 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 : 82200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82200 -514.74259 -514.74259 494.02825 -595.40363 -132.44179 2209.9302 -514.74259 0 82300 -514.75493 -514.75493 6.3156521 18.289995 3.5995902 -2.9426292 -514.75493 0 82400 -514.75494 -514.75494 -2.6434483 -3.1079314 -4.3003214 -0.52209226 -514.75494 0 82500 -514.75494 -514.75494 -0.69506027 -0.092381603 -0.67856928 -1.3142299 -514.75494 0 82600 -514.75494 -514.75494 -0.047366771 0.82426463 -0.38491296 -0.58145198 -514.75494 0 82700 -514.75494 -514.75494 0.071374322 0.07268312 0.16983888 -0.028399034 -514.75494 0 82800 -514.75494 -514.75494 0.043222497 0.18761416 0.13881514 -0.19676181 -514.75494 0 82900 -514.75494 -514.75494 -0.033217255 -0.42161148 0.13253744 0.18942227 -514.75494 0 83000 -514.75494 -514.75494 0.0022230451 -0.0057541522 -0.00048577336 0.012909061 -514.75494 0 83100 -514.75494 -514.75494 5.4149552e-07 2.6429725e-06 4.7271871e-06 -5.7456731e-06 -514.75494 0 83200 -514.75494 -514.75494 2.0950524e-08 1.0192577e-07 -8.5641622e-08 4.6567422e-08 -514.75494 0 83261 -514.75494 -514.75494 -7.6121955e-09 2.4767104e-08 -2.1065452e-08 -2.6538238e-08 -514.75494 0 Loop time of 1.22021 on 1 procs for 1061 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 = -514.74258723 -514.754937855 -514.754937855 Force two-norm initial, final = 1.9279 3.67814e-11 Force max component initial, final = 1.74528 2.09539e-11 Final line search alpha, max atom move = 1 2.09539e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0344 | 1.0344 | 1.0344 | 0.0 | 84.77 Neigh | 0.040497 | 0.040497 | 0.040497 | 0.0 | 3.32 Comm | 0.035312 | 0.035312 | 0.035312 | 0.0 | 2.89 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.02 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.09 Other | | 0.1087 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 83261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83261 -514.56995 -514.56995 444.445 -777.88581 -71.332893 2182.5537 -514.56995 0 83300 -514.58152 -514.58152 1.8403994 -4.7845463 -0.79479444 11.100539 -514.58152 0 83400 -514.58185 -514.58185 -9.8518768 -11.811353 -9.4061239 -8.3381533 -514.58185 0 83500 -514.58185 -514.58185 8.8117207 5.7405683 12.528847 8.1657463 -514.58185 0 83600 -514.58185 -514.58185 -0.2464941 -0.46350132 0.45909829 -0.73507927 -514.58185 0 83700 -514.58185 -514.58185 0.07404878 0.067164595 -0.018930585 0.17391233 -514.58185 0 83800 -514.58185 -514.58185 0.010913014 0.013045405 0.013925268 0.0057683698 -514.58185 0 83900 -514.58185 -514.58185 0.0081692111 0.026143046 0.018791477 -0.020426889 -514.58185 0 84000 -514.58185 -514.58185 3.4382585e-06 -2.981805e-06 -3.0857647e-06 1.6382345e-05 -514.58185 0 84100 -514.58185 -514.58185 -2.4422206e-08 -1.2731104e-07 -9.4655257e-08 1.4869968e-07 -514.58185 0 84134 -514.58185 -514.58185 -2.3222496e-08 6.6335008e-08 -4.10799e-08 -9.4922597e-08 -514.58185 0 Loop time of 1.03526 on 1 procs for 873 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 = -514.569949905 -514.581853951 -514.581853951 Force two-norm initial, final = 1.93783 9.9453e-11 Force max component initial, final = 1.72407 7.49672e-11 Final line search alpha, max atom move = 1 7.49672e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86696 | 0.86696 | 0.86696 | 0.0 | 83.74 Neigh | 0.043995 | 0.043995 | 0.043995 | 0.0 | 4.25 Comm | 0.030564 | 0.030564 | 0.030564 | 0.0 | 2.95 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.09 Other | | 0.09263 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 82 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 : 84134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84134 -514.42102 -514.42102 482.46784 -686.4077 -20.397435 2154.2087 -514.42102 0 84200 -514.43209 -514.43209 13.55731 32.488021 11.711862 -3.5279526 -514.43209 0 84300 -514.43222 -514.43222 -12.899356 -15.481631 -10.755372 -12.461064 -514.43222 0 84400 -514.43222 -514.43222 -1.1989821 -1.4883972 -0.46512679 -1.6434223 -514.43222 0 84500 -514.43222 -514.43222 -0.020551431 0.083892166 -0.29227563 0.14672917 -514.43222 0 84600 -514.43222 -514.43222 -0.0090347291 -0.047411939 0.059583278 -0.039275526 -514.43222 0 84700 -514.43222 -514.43222 0.00011750519 4.9822654e-05 9.0606398e-05 0.00021208651 -514.43222 0 84714 -514.43222 -514.43222 -0.00023676162 -0.00040672191 -0.00023300891 -7.0554033e-05 -514.43222 0 Loop time of 0.683051 on 1 procs for 580 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 = -514.421018755 -514.432220234 -514.432220234 Force two-norm initial, final = 1.88441 3.81263e-07 Force max component initial, final = 1.70213 3.21557e-07 Final line search alpha, max atom move = 1 3.21557e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5543 | 0.5543 | 0.5543 | 0.0 | 81.15 Neigh | 0.049649 | 0.049649 | 0.049649 | 0.0 | 7.27 Comm | 0.020885 | 0.020885 | 0.020885 | 0.0 | 3.06 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.08 Other | | 0.05752 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 96 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 : 84714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84714 -514.30318 -514.30318 461.07687 -501.28467 -17.302226 1901.8175 -514.30318 0 84800 -514.31195 -514.31195 -7.1096697 18.231212 -9.5573997 -30.002822 -514.31195 0 84900 -514.31202 -514.31202 0.44468871 10.069049 -2.2498091 -6.4851735 -514.31202 0 85000 -514.31203 -514.31203 1.7122921 -0.004777454 -0.74441489 5.8860686 -514.31203 0 85100 -514.31203 -514.31203 -0.27906464 -0.67854275 0.074130724 -0.23278189 -514.31203 0 85200 -514.31203 -514.31203 -0.016165949 0.012457248 -0.034503982 -0.026451112 -514.31203 0 85203 -514.31203 -514.31203 0.017799002 0.022856979 0.034630099 -0.0040900729 -514.31203 0 Loop time of 0.594479 on 1 procs for 489 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 = -514.303183302 -514.312028322 -514.312028322 Force two-norm initial, final = 1.64225 6.20483e-05 Force max component initial, final = 1.5032 2.7378e-05 Final line search alpha, max atom move = 1 2.7378e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47253 | 0.47253 | 0.47253 | 0.0 | 79.49 Neigh | 0.053491 | 0.053491 | 0.053491 | 0.0 | 9.00 Comm | 0.018761 | 0.018761 | 0.018761 | 0.0 | 3.16 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.09 Other | | 0.04906 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 85203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85203 -514.21223 -514.21223 343.69665 -356.27241 -47.931603 1435.294 -514.21223 0 85300 -514.21771 -514.21771 -3.4235534 -8.8983249 3.0492744 -4.4216096 -514.21771 0 85400 -514.21774 -514.21774 -1.3235978 -7.1799227 1.4528562 1.756273 -514.21774 0 85500 -514.21774 -514.21774 0.23579171 0.79975348 -0.12701842 0.034640081 -514.21774 0 85600 -514.21775 -514.21775 1.2212261 3.5403053 0.61859983 -0.49522693 -514.21775 0 85700 -514.21775 -514.21775 -0.87598662 -0.75143885 -0.23269109 -1.6438299 -514.21775 0 85800 -514.21775 -514.21775 0.87436764 0.88429262 1.0769621 0.66184824 -514.21775 0 85900 -514.21775 -514.21775 -0.034662936 -0.060321913 0.15152198 -0.19518888 -514.21775 0 86000 -514.21775 -514.21775 -5.0297986e-05 -2.8584654e-05 -7.1740685e-05 -5.0568618e-05 -514.21775 0 86098 -514.21775 -514.21775 -1.9321291e-06 -5.8285896e-06 5.326498e-06 -5.2942957e-06 -514.21775 0 Loop time of 1.01191 on 1 procs for 895 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 = -514.212225733 -514.217745675 -514.217745675 Force two-norm initial, final = 1.24368 7.66273e-09 Force max component initial, final = 1.13482 4.61003e-09 Final line search alpha, max atom move = 1 4.61003e-09 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85758 | 0.85758 | 0.85758 | 0.0 | 84.75 Neigh | 0.034703 | 0.034703 | 0.034703 | 0.0 | 3.43 Comm | 0.029516 | 0.029516 | 0.029516 | 0.0 | 2.92 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.09 Other | | 0.08902 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 86098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86098 -514.13984 -514.13984 208.44073 -238.34893 -53.601372 917.27249 -514.13984 0 86100 -514.14004 -514.14004 147.05517 309.77504 256.97393 -125.58347 -514.14004 0 86200 -514.14251 -514.14251 -3.4328212 -4.2764897 -3.4724384 -2.5495356 -514.14251 0 86300 -514.14252 -514.14252 0.99094463 1.6925561 4.5820585 -3.3017807 -514.14252 0 86400 -514.14252 -514.14252 -2.0138844 -1.0529668 -3.7535172 -1.2351692 -514.14252 0 86500 -514.14252 -514.14252 -0.24052179 -0.16404768 -0.25730712 -0.30021056 -514.14252 0 86600 -514.14252 -514.14252 5.0494257e-05 -0.0001405088 -6.0881799e-05 0.00035287338 -514.14252 0 86622 -514.14252 -514.14252 6.9772517e-05 -0.0012036114 0.00039824295 0.001014686 -514.14252 0 Loop time of 0.579638 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 = -514.139835167 -514.142519423 -514.142519423 Force two-norm initial, final = 0.811935 1.58728e-06 Force max component initial, final = 0.725415 9.52062e-07 Final line search alpha, max atom move = 1 9.52062e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48392 | 0.48392 | 0.48392 | 0.0 | 83.49 Neigh | 0.028526 | 0.028526 | 0.028526 | 0.0 | 4.92 Comm | 0.01727 | 0.01727 | 0.01727 | 0.0 | 2.98 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.09 Other | | 0.04928 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 86622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86622 -514.08207 -514.08207 178.74964 -46.426055 -5.3207119 587.99568 -514.08207 0 86700 -514.08343 -514.08343 -2.6946838 0.1928296 -6.1557781 -2.1211028 -514.08343 0 86800 -514.08344 -514.08344 -2.4654433 -3.9964439 -0.83831958 -2.5615666 -514.08344 0 86900 -514.08344 -514.08344 -0.0083331772 -0.42372754 0.088759921 0.30996809 -514.08344 0 87000 -514.08344 -514.08344 -0.1258706 -0.12332461 -0.09559339 -0.15869379 -514.08344 0 87100 -514.08344 -514.08344 -0.0038519354 0.0041258902 -0.025881963 0.010200266 -514.08344 0 87200 -514.08344 -514.08344 -0.0016936271 -0.0025143566 -0.0013054329 -0.0012610918 -514.08344 0 87294 -514.08344 -514.08344 -0.0014026265 -0.0015640424 -0.0011321 -0.0015117371 -514.08344 0 Loop time of 0.762414 on 1 procs for 672 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 = -514.082067468 -514.083435648 -514.083435648 Force two-norm initial, final = 0.520142 2.10727e-06 Force max component initial, final = 0.465074 1.23722e-06 Final line search alpha, max atom move = 1 1.23722e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65087 | 0.65087 | 0.65087 | 0.0 | 85.37 Neigh | 0.020473 | 0.020473 | 0.020473 | 0.0 | 2.69 Comm | 0.022067 | 0.022067 | 0.022067 | 0.0 | 2.89 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.09 Other | | 0.06817 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20150 ave 20150 max 20150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20150 Ave neighs/atom = 173.707 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 : 87294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87294 -514.04197 -514.04197 193.19384 134.50502 44.801716 400.27478 -514.04197 0 87300 -514.04258 -514.04258 5.8860038 40.237857 -5.5729442 -17.006901 -514.04258 0 87400 -514.04266 -514.04266 0.02890469 0.50685367 4.5037825 -4.9239221 -514.04266 0 87500 -514.04266 -514.04266 -0.2004381 -0.43010984 -0.010817407 -0.16038706 -514.04266 0 87600 -514.04266 -514.04266 -0.06843364 -0.16566851 -0.036405331 -0.0032270799 -514.04266 0 87700 -514.04266 -514.04266 -0.00062162541 -0.0008962472 -0.00058319403 -0.00038543499 -514.04266 0 87800 -514.04266 -514.04266 -8.5939616e-05 -0.00011688942 -0.00010014835 -4.0781083e-05 -514.04266 0 87900 -514.04266 -514.04266 -4.6538216e-08 -4.5356144e-09 1.7364546e-07 -3.087245e-07 -514.04266 0 87985 -514.04266 -514.04266 -5.9647229e-09 -1.0955557e-08 -1.0852845e-08 3.9142333e-09 -514.04266 0 Loop time of 0.778664 on 1 procs for 691 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 = -514.041968691 -514.042661442 -514.042661442 Force two-norm initial, final = 0.373806 1.31475e-11 Force max component initial, final = 0.316634 8.66681e-12 Final line search alpha, max atom move = 1 8.66681e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67101 | 0.67101 | 0.67101 | 0.0 | 86.17 Neigh | 0.012761 | 0.012761 | 0.012761 | 0.0 | 1.64 Comm | 0.022316 | 0.022316 | 0.022316 | 0.0 | 2.87 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.09 Other | | 0.07169 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 87985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87985 -514.02309 -514.02309 123.29443 134.80948 32.971069 202.10275 -514.02309 0 88000 -514.02329 -514.02329 -3.2767227 -0.80752745 -1.6188606 -7.40378 -514.02329 0 88100 -514.0233 -514.0233 0.14498155 -0.31446454 -0.14045559 0.88986478 -514.0233 0 88200 -514.0233 -514.0233 0.036918757 0.054261063 -0.020530006 0.077025213 -514.0233 0 88300 -514.0233 -514.0233 -0.0021104777 -0.0022112704 -0.0015578778 -0.0025622849 -514.0233 0 88400 -514.0233 -514.0233 4.8592858e-06 4.9108382e-06 4.3808512e-06 5.2861679e-06 -514.0233 0 88500 -514.0233 -514.0233 1.3215574e-08 1.2806593e-08 9.8686661e-09 1.6971461e-08 -514.0233 0 88515 -514.0233 -514.0233 -9.7410263e-09 -1.857958e-08 3.1535259e-09 -1.3797025e-08 -514.0233 0 Loop time of 0.571202 on 1 procs for 530 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 = -514.02309247 -514.023298108 -514.023298108 Force two-norm initial, final = 0.213567 1.96717e-11 Force max component initial, final = 0.159891 1.46993e-11 Final line search alpha, max atom move = 1 1.46993e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49489 | 0.49489 | 0.49489 | 0.0 | 86.64 Neigh | 0.0072179 | 0.0072179 | 0.0072179 | 0.0 | 1.26 Comm | 0.016406 | 0.016406 | 0.016406 | 0.0 | 2.87 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.10 Other | | 0.052 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 88515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88515 -514.02689 -514.02689 -23.658374 -19.505241 -20.73613 -30.733751 -514.02689 0 88600 -514.02694 -514.02694 1.5953985 1.110989 1.6513311 2.0238753 -514.02694 0 88700 -514.02694 -514.02694 -0.083925069 -0.29439983 -0.63980139 0.68242601 -514.02694 0 88800 -514.02694 -514.02694 -0.30206545 -0.30839937 -0.23109068 -0.36670631 -514.02694 0 88900 -514.02694 -514.02694 0.0024895504 0.005384639 0.0078715175 -0.0057875052 -514.02694 0 89000 -514.02694 -514.02694 -2.8492577e-05 0.00046076468 0.0014142628 -0.0019605052 -514.02694 0 89100 -514.02694 -514.02694 -1.991148e-06 1.2316696e-06 -1.5610445e-05 8.4053314e-06 -514.02694 0 89200 -514.02694 -514.02694 1.1878345e-08 -3.6636645e-08 6.2351916e-08 9.9197654e-09 -514.02694 0 89209 -514.02694 -514.02694 -4.0626359e-08 1.1449431e-07 -6.7612984e-08 -1.6876041e-07 -514.02694 0 Loop time of 0.784154 on 1 procs for 694 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 = -514.026885129 -514.026939669 -514.026939669 Force two-norm initial, final = 0.0596898 1.71036e-10 Force max component initial, final = 0.0243165 1.33521e-10 Final line search alpha, max atom move = 1 1.33521e-10 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67612 | 0.67612 | 0.67612 | 0.0 | 86.22 Neigh | 0.012496 | 0.012496 | 0.012496 | 0.0 | 1.59 Comm | 0.022371 | 0.022371 | 0.022371 | 0.0 | 2.85 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.10 Other | | 0.07224 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4405 ave 4405 max 4405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 Neighbor list builds = 20 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 : 89209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89209 -514.05302 -514.05302 -158.52576 -150.62906 -59.967875 -264.98035 -514.05302 0 89300 -514.05337 -514.05337 0.70758154 6.8287425 -2.9514984 -1.7544995 -514.05337 0 89400 -514.05337 -514.05337 -0.52519688 -0.22532423 -0.80670835 -0.54355804 -514.05337 0 89461 -514.05337 -514.05337 0.17491652 0.41173954 0.022891585 0.090118423 -514.05337 0 Loop time of 0.273138 on 1 procs for 252 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 = -514.0530211 -514.053372053 -514.053372053 Force two-norm initial, final = 0.270988 0.000351169 Force max component initial, final = 0.209649 0.000325748 Final line search alpha, max atom move = 1 0.000325748 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23056 | 0.23056 | 0.23056 | 0.0 | 84.41 Neigh | 0.010576 | 0.010576 | 0.010576 | 0.0 | 3.87 Comm | 0.0079303 | 0.0079303 | 0.0079303 | 0.0 | 2.90 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.08 Other | | 0.0238 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 89461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89461 -514.0997 -514.0997 -219.1021 -123.7282 -41.790708 -491.78738 -514.0997 0 89500 -514.10064 -514.10064 -8.5876297 -32.53734 7.2050648 -0.4306138 -514.10064 0 89600 -514.10065 -514.10065 2.7521859 0.54206254 5.2221042 2.4923911 -514.10065 0 89700 -514.10065 -514.10065 0.37466032 0.51695224 0.90034074 -0.29331201 -514.10065 0 89800 -514.10065 -514.10065 0.26940352 0.42320189 0.08125562 0.30375306 -514.10065 0 89900 -514.10065 -514.10065 0.009311527 -0.051504703 0.072659844 0.0067794398 -514.10065 0 89958 -514.10065 -514.10065 0.014431919 0.0071924873 0.0190319 0.017071371 -514.10065 0 Loop time of 0.556813 on 1 procs for 497 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 = -514.099696795 -514.100654563 -514.100654563 Force two-norm initial, final = 0.442672 2.26522e-05 Force max component initial, final = 0.389056 1.50544e-05 Final line search alpha, max atom move = 1 1.50544e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47169 | 0.47169 | 0.47169 | 0.0 | 84.71 Neigh | 0.018362 | 0.018362 | 0.018362 | 0.0 | 3.30 Comm | 0.016455 | 0.016455 | 0.016455 | 0.0 | 2.96 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.09 Other | | 0.04966 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 89958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89958 -514.16361 -514.16361 -204.46839 65.494734 27.058402 -705.9583 -514.16361 0 90000 -514.16535 -514.16535 -46.461357 -10.436947 -79.126652 -49.820473 -514.16535 0 90100 -514.16538 -514.16538 -0.45229423 6.3840642 4.1093991 -11.850346 -514.16538 0 90200 -514.16539 -514.16539 0.7331576 -0.37524788 -0.50112974 3.0758504 -514.16539 0 90300 -514.16539 -514.16539 -2.8686596 -1.8298787 -1.561461 -5.2146392 -514.16539 0 90400 -514.16539 -514.16539 -0.09146243 -0.15768428 -0.57308115 0.45637814 -514.16539 0 90500 -514.16539 -514.16539 -0.021237094 -0.1269449 0.03125265 0.031980969 -514.16539 0 90600 -514.16539 -514.16539 -0.0021894611 -0.017973388 0.015936807 -0.0045318023 -514.16539 0 90700 -514.16539 -514.16539 -0.041895176 -0.050164902 -0.029970608 -0.045550018 -514.16539 0 90800 -514.16539 -514.16539 -9.1512586e-05 -7.8805133e-05 -8.4014762e-05 -0.00011171786 -514.16539 0 90900 -514.16539 -514.16539 -3.2945185e-08 -1.3695143e-07 -4.8188752e-08 8.6304631e-08 -514.16539 0 90983 -514.16539 -514.16539 -3.1805285e-09 -7.1506152e-08 2.5119445e-08 3.6845122e-08 -514.16539 0 Loop time of 1.12823 on 1 procs for 1025 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 = -514.163610308 -514.16538711 -514.16538711 Force two-norm initial, final = 0.61189 6.7793e-11 Force max component initial, final = 0.558409 5.65521e-11 Final line search alpha, max atom move = 1 5.65521e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95775 | 0.95775 | 0.95775 | 0.0 | 84.89 Neigh | 0.036055 | 0.036055 | 0.036055 | 0.0 | 3.20 Comm | 0.033178 | 0.033178 | 0.033178 | 0.0 | 2.94 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.09 Other | | 0.1 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 90983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90983 -514.24279 -514.24279 -212.75146 273.58278 76.5701 -988.40727 -514.24279 0 91000 -514.24563 -514.24563 202.24875 168.58623 328.53044 109.62956 -514.24563 0 91100 -514.24604 -514.24604 15.315454 23.563659 13.019324 9.3633801 -514.24604 0 91200 -514.24605 -514.24605 5.3325052 12.813621 5.2701178 -2.0862233 -514.24605 0 91300 -514.24605 -514.24605 1.914408 1.7056949 2.6025127 1.4350163 -514.24605 0 91400 -514.24605 -514.24605 0.0015407828 -0.086843964 0.022694954 0.068771359 -514.24605 0 91500 -514.24605 -514.24605 0.13245702 0.11086567 0.088632856 0.19787254 -514.24605 0 91509 -514.24605 -514.24605 -0.00017475346 0.062967183 0.01401123 -0.077502674 -514.24605 0 Loop time of 0.604318 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 = -514.242789735 -514.24605274 -514.24605274 Force two-norm initial, final = 0.871407 8.19006e-05 Force max component initial, final = 0.781713 6.12988e-05 Final line search alpha, max atom move = 1 6.12988e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48019 | 0.48019 | 0.48019 | 0.0 | 79.46 Neigh | 0.054855 | 0.054855 | 0.054855 | 0.0 | 9.08 Comm | 0.019063 | 0.019063 | 0.019063 | 0.0 | 3.15 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.08 Other | | 0.0496 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 91509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91509 -514.34082 -514.34082 -310.32576 418.49189 60.28133 -1409.7505 -514.34082 0 91600 -514.34686 -514.34686 -29.040625 6.4785855 -34.991094 -58.609367 -514.34686 0 91700 -514.34699 -514.34699 11.201822 28.552665 8.5747072 -3.5219068 -514.34699 0 91800 -514.347 -514.347 -2.9208775 2.8613046 -7.1361174 -4.4878196 -514.347 0 91900 -514.347 -514.347 0.044415641 -0.08769225 0.57289923 -0.35196006 -514.347 0 92000 -514.347 -514.347 -0.14131561 -0.55760185 0.031462493 0.10219254 -514.347 0 92100 -514.347 -514.347 0.01729727 0.025855182 0.01084497 0.015191658 -514.347 0 92200 -514.347 -514.347 -0.033634723 -0.0090783655 -0.024737312 -0.06708849 -514.347 0 92300 -514.347 -514.347 -1.8743565e-07 -3.6792096e-07 -6.2206651e-07 4.2768052e-07 -514.347 0 92400 -514.347 -514.347 -1.0530042e-08 -1.7656131e-09 -1.2414789e-08 -1.7409723e-08 -514.347 0 92402 -514.347 -514.347 -2.6663909e-08 -1.1262774e-07 -7.6604293e-09 4.0296439e-08 -514.347 0 Loop time of 1.08737 on 1 procs for 893 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 = -514.340820712 -514.347004149 -514.347004149 Force two-norm initial, final = 1.23261 9.69721e-11 Force max component initial, final = 1.11475 8.90227e-11 Final line search alpha, max atom move = 1 8.90227e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88016 | 0.88016 | 0.88016 | 0.0 | 80.94 Neigh | 0.077801 | 0.077801 | 0.077801 | 0.0 | 7.15 Comm | 0.033632 | 0.033632 | 0.033632 | 0.0 | 3.09 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.09 Other | | 0.09466 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 137 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 : 92402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92402 -514.46623 -514.46623 -423.2219 553.59141 18.640534 -1841.8976 -514.46623 0 92500 -514.47594 -514.47594 -1.4584734 -26.892502 8.2784901 14.238592 -514.47594 0 92600 -514.47603 -514.47603 12.295879 16.099257 19.226271 1.5621096 -514.47603 0 92700 -514.47604 -514.47604 0.10821088 -2.2084817 -2.6463657 5.17948 -514.47604 0 92800 -514.47604 -514.47604 -3.2444097 -17.566724 11.781486 -3.947991 -514.47604 0 92900 -514.47604 -514.47604 0.073973217 0.45296977 -0.00073410413 -0.23031602 -514.47604 0 93000 -514.47604 -514.47604 0.19889517 0.1622591 0.047771903 0.38665452 -514.47604 0 93100 -514.47604 -514.47604 -0.38051479 -0.32569364 -0.27494455 -0.54090618 -514.47604 0 93200 -514.47604 -514.47604 0.015438315 -0.034661836 0.041172833 0.039803947 -514.47604 0 93286 -514.47604 -514.47604 0.0001686751 0.00026029274 0.0010275369 -0.00078180429 -514.47604 0 Loop time of 1.05021 on 1 procs for 884 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 = -514.466230937 -514.476039266 -514.476039266 Force two-norm initial, final = 1.59988 1.13374e-06 Force max component initial, final = 1.45607 8.12073e-07 Final line search alpha, max atom move = 1 8.12073e-07 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82218 | 0.82218 | 0.82218 | 0.0 | 78.29 Neigh | 0.10533 | 0.10533 | 0.10533 | 0.0 | 10.03 Comm | 0.0341 | 0.0341 | 0.0341 | 0.0 | 3.25 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.08 Other | | 0.08753 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 218 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93286 -514.62477 -514.62477 -479.28404 668.46795 22.832969 -2129.153 -514.62477 0 93300 -514.63525 -514.63525 47.009205 371.51849 -62.61913 -167.87175 -514.63525 0 93400 -514.63694 -514.63694 -52.290698 -47.756969 -78.508023 -30.607101 -514.63694 0 93500 -514.63702 -514.63702 -2.1729909 3.6974494 -8.2379106 -1.9785115 -514.63702 0 93600 -514.63702 -514.63702 1.3170153 0.40874813 3.2233196 0.31897823 -514.63702 0 93700 -514.63702 -514.63702 -0.0051753239 -0.058763858 0.067918604 -0.024680718 -514.63702 0 93800 -514.63702 -514.63702 0.00014327236 -3.432367e-05 0.00017273883 0.00029140192 -514.63702 0 93900 -514.63702 -514.63702 -3.9861994e-07 -5.9215522e-07 -3.3701978e-07 -2.6668482e-07 -514.63702 0 94000 -514.63702 -514.63702 -2.2656043e-07 -3.1575401e-07 -1.9414983e-07 -1.6977746e-07 -514.63702 0 94033 -514.63702 -514.63702 8.565788e-09 1.3619026e-08 7.2925678e-09 4.7857698e-09 -514.63702 0 Loop time of 0.827768 on 1 procs for 747 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 = -514.624773059 -514.637017827 -514.637017827 Force two-norm initial, final = 1.8506 1.36064e-11 Force max component initial, final = 1.68253 1.07551e-11 Final line search alpha, max atom move = 1 1.07551e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68413 | 0.68413 | 0.68413 | 0.0 | 82.65 Neigh | 0.046272 | 0.046272 | 0.046272 | 0.0 | 5.59 Comm | 0.024976 | 0.024976 | 0.024976 | 0.0 | 3.02 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.09 Other | | 0.07146 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 90 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 : 94033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94033 -514.81107 -514.81107 -495.35556 659.06168 84.503769 -2229.6321 -514.81107 0 94100 -514.82403 -514.82403 -23.902453 -51.515276 8.5688225 -28.760906 -514.82403 0 94200 -514.82418 -514.82418 -6.5491978 -5.0849849 5.1214308 -19.684039 -514.82418 0 94300 -514.82419 -514.82419 -0.80532295 -0.59803426 -3.3659414 1.5480068 -514.82419 0 94400 -514.82419 -514.82419 0.0042685138 0.069089393 -0.068204334 0.011920482 -514.82419 0 94500 -514.82419 -514.82419 3.3470576e-05 3.688835e-05 0.0001253953 -6.1871926e-05 -514.82419 0 94600 -514.82419 -514.82419 -6.7742774e-10 -1.4930561e-06 -9.2332943e-07 2.4143532e-06 -514.82419 0 94700 -514.82419 -514.82419 1.7938745e-07 1.055421e-07 4.0766001e-08 3.9185423e-07 -514.82419 0 94713 -514.82419 -514.82419 -2.0255899e-08 -2.0231316e-07 1.0344516e-07 3.8100302e-08 -514.82419 0 Loop time of 0.766599 on 1 procs for 680 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 = -514.811065984 -514.824187925 -514.824187925 Force two-norm initial, final = 1.9326 1.8414e-10 Force max component initial, final = 1.76127 1.5971e-10 Final line search alpha, max atom move = 1 1.5971e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63221 | 0.63221 | 0.63221 | 0.0 | 82.47 Neigh | 0.043612 | 0.043612 | 0.043612 | 0.0 | 5.69 Comm | 0.023333 | 0.023333 | 0.023333 | 0.0 | 3.04 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.09 Other | | 0.06662 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 90 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 : 94713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94713 -515.01312 -515.01312 -534.70846 459.84235 175.902 -2239.8697 -515.01312 0 94800 -515.02647 -515.02647 -26.565532 -53.36733 -11.571223 -14.758042 -515.02647 0 94900 -515.02661 -515.02661 18.087876 20.691444 11.553907 22.018278 -515.02661 0 95000 -515.02661 -515.02661 0.31914126 -0.0072181045 0.36571469 0.5989272 -515.02661 0 95100 -515.02661 -515.02661 0.0044527967 -0.015871679 -0.068194746 0.097424814 -515.02661 0 95120 -515.02661 -515.02661 0.018907964 0.251102 -0.13523738 -0.059140735 -515.02661 0 Loop time of 0.518958 on 1 procs for 407 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 = -515.013120628 -515.026607692 -515.026607692 Force two-norm initial, final = 1.9155 0.000230616 Force max component initial, final = 1.76876 0.000198176 Final line search alpha, max atom move = 1 0.000198176 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40428 | 0.40428 | 0.40428 | 0.0 | 77.90 Neigh | 0.053331 | 0.053331 | 0.053331 | 0.0 | 10.28 Comm | 0.016929 | 0.016929 | 0.016929 | 0.0 | 3.26 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.08 Other | | 0.0439 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 95120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95120 -515.21932 -515.21932 -565.60925 182.77376 281.79818 -2161.3997 -515.21932 0 95200 -515.23256 -515.23256 -14.556048 -35.038357 -6.6449051 -1.9848805 -515.23256 0 95300 -515.23261 -515.23261 0.59960457 1.0093412 0.85681193 -0.067339397 -515.23261 0 95400 -515.23261 -515.23261 -1.6403515 -1.7081404 -2.2873984 -0.92551581 -515.23261 0 95492 -515.23261 -515.23261 0.0030576447 0.02004889 -0.0040106476 -0.0068653083 -515.23261 0 Loop time of 0.490715 on 1 procs for 372 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 = -515.219315958 -515.232609586 -515.232609586 Force two-norm initial, final = 1.83963 6.00853e-05 Force max component initial, final = 1.70629 1.82199e-05 Final line search alpha, max atom move = 1 1.82199e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36633 | 0.36633 | 0.36633 | 0.0 | 74.65 Neigh | 0.068196 | 0.068196 | 0.068196 | 0.0 | 13.90 Comm | 0.016544 | 0.016544 | 0.016544 | 0.0 | 3.37 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.08 Other | | 0.03919 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 Neighbor list builds = 121 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95492 -515.41811 -515.41811 -555.5039 -53.969324 400.46849 -2013.0109 -515.41811 0 95500 -515.42815 -515.42815 231.55463 -26.262416 -33.385936 754.31223 -515.42815 0 95600 -515.43044 -515.43044 4.4684196 7.7173012 3.2075078 2.4804498 -515.43044 0 95700 -515.43045 -515.43045 -0.78775909 1.8924365 1.2229557 -5.4786695 -515.43045 0 95800 -515.43045 -515.43045 0.086555567 0.26338746 0.052569269 -0.056290023 -515.43045 0 95900 -515.43045 -515.43045 0.00068447523 0.014418874 -0.0024086899 -0.0099567583 -515.43045 0 96000 -515.43045 -515.43045 -6.7909463e-08 -4.0247152e-07 9.6976564e-07 -7.7102251e-07 -515.43045 0 96100 -515.43045 -515.43045 -1.4248447e-07 -1.9936404e-07 -9.0956808e-08 -1.3713255e-07 -515.43045 0 96117 -515.43045 -515.43045 -5.6322007e-09 2.029593e-08 3.6851025e-08 -7.4043557e-08 -515.43045 0 Loop time of 0.693646 on 1 procs for 625 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 = -515.418111413 -515.430452043 -515.430452043 Force two-norm initial, final = 1.73341 6.91876e-11 Force max component initial, final = 1.58871 5.84491e-11 Final line search alpha, max atom move = 1 5.84491e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58538 | 0.58538 | 0.58538 | 0.0 | 84.39 Neigh | 0.025988 | 0.025988 | 0.025988 | 0.0 | 3.75 Comm | 0.020462 | 0.020462 | 0.020462 | 0.0 | 2.95 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.10 Other | | 0.061 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 96117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96117 -515.59789 -515.59789 -492.91175 -221.8575 510.23414 -1767.1119 -515.59789 0 96200 -515.60832 -515.60832 -0.52583123 -9.7472367 8.4004084 -0.23066545 -515.60832 0 96300 -515.60835 -515.60835 0.22064173 -0.12503739 1.2748147 -0.48785217 -515.60835 0 96400 -515.60836 -515.60836 0.41576272 -1.9156234 1.0272146 2.135697 -515.60836 0 96500 -515.60836 -515.60836 0.066541105 0.31488591 0.21981852 -0.33508111 -515.60836 0 96600 -515.60836 -515.60836 0.01126888 0.014580889 0.0067180239 0.012507727 -515.60836 0 96669 -515.60836 -515.60836 -0.043122009 -0.013025147 -0.025228754 -0.091112124 -515.60836 0 Loop time of 0.634344 on 1 procs for 552 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 = -515.597891933 -515.608356142 -515.608356142 Force two-norm initial, final = 1.56727 7.64446e-05 Force max component initial, final = 1.3943 7.1905e-05 Final line search alpha, max atom move = 1 7.1905e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52253 | 0.52253 | 0.52253 | 0.0 | 82.37 Neigh | 0.036412 | 0.036412 | 0.036412 | 0.0 | 5.74 Comm | 0.01911 | 0.01911 | 0.01911 | 0.0 | 3.01 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.09 Other | | 0.05561 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 96669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96669 -515.74576 -515.74576 -389.00406 -338.44553 588.26852 -1416.8352 -515.74576 0 96700 -515.75341 -515.75341 154.03698 196.62154 158.06582 107.42357 -515.75341 0 96800 -515.75358 -515.75358 -0.23654844 -0.16113232 2.5390579 -3.0875709 -515.75358 0 96900 -515.75359 -515.75359 -0.059839355 -0.21720597 -0.029592722 0.067280624 -515.75359 0 97000 -515.75359 -515.75359 -0.13784431 -0.090551988 -0.028567782 -0.29441315 -515.75359 0 97100 -515.75359 -515.75359 -0.00038916082 -0.0053659701 0.0036192427 0.00057924492 -515.75359 0 97200 -515.75359 -515.75359 -6.7318543e-06 -2.3141072e-05 -1.8940211e-05 2.188572e-05 -515.75359 0 97225 -515.75359 -515.75359 0.00016635764 0.00014426439 0.00016967616 0.00018513237 -515.75359 0 Loop time of 0.626912 on 1 procs for 556 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 = -515.745756133 -515.753585877 -515.753585877 Force two-norm initial, final = 1.32988 2.29406e-07 Force max component initial, final = 1.11769 1.46074e-07 Final line search alpha, max atom move = 1 1.46074e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51056 | 0.51056 | 0.51056 | 0.0 | 81.44 Neigh | 0.043404 | 0.043404 | 0.043404 | 0.0 | 6.92 Comm | 0.019303 | 0.019303 | 0.019303 | 0.0 | 3.08 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.08 Other | | 0.05299 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 97225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97225 -515.84955 -515.84955 -255.30281 -388.15095 627.73844 -1005.4959 -515.84955 0 97300 -515.85421 -515.85421 31.38519 42.249968 16.684769 35.220832 -515.85421 0 97400 -515.85427 -515.85427 -11.041545 -6.6282858 -11.511025 -14.985325 -515.85427 0 97500 -515.85427 -515.85427 2.2013469 1.3101368 2.0192749 3.2746289 -515.85427 0 97600 -515.85427 -515.85427 -0.063518382 -0.072344559 -0.049242218 -0.068968368 -515.85427 0 97687 -515.85427 -515.85427 0.00051493028 -0.0015038848 0.0028130705 0.00023560518 -515.85427 0 Loop time of 0.584105 on 1 procs for 462 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 = -515.849545383 -515.854273984 -515.854273984 Force two-norm initial, final = 1.0498 2.53671e-06 Force max component initial, final = 0.793081 2.21794e-06 Final line search alpha, max atom move = 1 2.21794e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45821 | 0.45821 | 0.45821 | 0.0 | 78.45 Neigh | 0.056922 | 0.056922 | 0.056922 | 0.0 | 9.75 Comm | 0.018775 | 0.018775 | 0.018775 | 0.0 | 3.21 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.08 Other | | 0.04962 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 Neighbor list builds = 106 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 : 97687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97687 -515.90148 -515.90148 -45.758429 -390.35295 664.30712 -411.22945 -515.90148 0 97700 -515.90289 -515.90289 -112.09967 -131.66557 -175.77796 -28.855493 -515.90289 0 97800 -515.90306 -515.90306 -10.657561 0.62957172 -0.31504719 -32.287207 -515.90306 0 97900 -515.90308 -515.90308 -5.8686881 -1.6127225 -1.690301 -14.303041 -515.90308 0 98000 -515.90308 -515.90308 -0.031512627 3.804787 3.5891404 -7.4884652 -515.90308 0 98100 -515.90308 -515.90308 0.00045642224 -0.017880541 -0.022668827 0.041918634 -515.90308 0 98200 -515.90308 -515.90308 -7.1209924e-05 0.00050679856 -0.00096009443 0.0002396661 -515.90308 0 98300 -515.90308 -515.90308 1.3163998e-06 -2.5131439e-06 -7.2584611e-06 1.3720804e-05 -515.90308 0 98400 -515.90308 -515.90308 8.9981605e-08 1.7079259e-07 3.5116558e-07 -2.5201336e-07 -515.90308 0 98461 -515.90308 -515.90308 -1.3937473e-08 -4.774923e-08 -9.7746974e-09 1.5711508e-08 -515.90308 0 Loop time of 1.02363 on 1 procs for 774 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 = -515.901477447 -515.903082936 -515.903082936 Force two-norm initial, final = 0.72001 4.52096e-11 Force max component initial, final = 0.52392 3.76652e-11 Final line search alpha, max atom move = 1 3.76652e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74202 | 0.74202 | 0.74202 | 0.0 | 72.49 Neigh | 0.16344 | 0.16344 | 0.16344 | 0.0 | 15.97 Comm | 0.036028 | 0.036028 | 0.036028 | 0.0 | 3.52 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.08 Other | | 0.08113 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4390 ave 4390 max 4390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 Neighbor list builds = 309 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98461 -515.90364 -515.90364 76.776385 -555.88223 665.29877 120.91262 -515.90364 0 98500 -515.90401 -515.90401 -0.60103337 1.8855212 -0.90116181 -2.7874595 -515.90401 0 98600 -515.90401 -515.90401 -0.28182999 -0.15720929 -0.41718683 -0.27109386 -515.90401 0 98700 -515.90401 -515.90401 -0.068283906 -0.17408269 0.13533196 -0.16610099 -515.90401 0 98800 -515.90401 -515.90401 -0.033838547 -0.10572229 0.0086707126 -0.0044640632 -515.90401 0 98900 -515.90401 -515.90401 1.7664338e-07 5.681433e-07 1.6623388e-06 -1.7005519e-06 -515.90401 0 99000 -515.90401 -515.90401 4.021639e-09 6.9876549e-09 3.666696e-09 1.4105661e-09 -515.90401 0 99003 -515.90401 -515.90401 9.7506944e-09 -4.741415e-09 1.4904111e-08 1.9089387e-08 -515.90401 0 Loop time of 0.568553 on 1 procs for 542 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 = -515.903637676 -515.904013106 -515.904013106 Force two-norm initial, final = 0.696285 2.03067e-11 Force max component initial, final = 0.524698 1.50553e-11 Final line search alpha, max atom move = 1 1.50553e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49555 | 0.49555 | 0.49555 | 0.0 | 87.16 Neigh | 0.004024 | 0.004024 | 0.004024 | 0.0 | 0.71 Comm | 0.01608 | 0.01608 | 0.01608 | 0.0 | 2.83 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.09 Other | | 0.05225 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20138 ave 20138 max 20138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20138 Ave neighs/atom = 173.603 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 : 99003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99003 -515.86581 -515.86581 22.576046 -46.166643 -211.65591 325.55069 -515.86581 0 99100 -515.86648 -515.86648 -1.6614543 -1.7713307 -0.73551341 -2.4775188 -515.86648 0 99200 -515.86648 -515.86648 0.030539276 -0.18683514 0.2565297 0.021923271 -515.86648 0 99300 -515.86648 -515.86648 -0.002718141 -0.0095049689 -0.011555443 0.012905989 -515.86648 0 99324 -515.86648 -515.86648 -0.0073389233 -0.015898959 0.00065720638 -0.0067750174 -515.86648 0 Loop time of 0.359466 on 1 procs for 321 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 = -515.865808236 -515.866482319 -515.866482319 Force two-norm initial, final = 0.34177 1.37247e-05 Force max component initial, final = 0.256759 1.25393e-05 Final line search alpha, max atom move = 1 1.25393e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30541 | 0.30541 | 0.30541 | 0.0 | 84.96 Neigh | 0.01096 | 0.01096 | 0.01096 | 0.0 | 3.05 Comm | 0.01046 | 0.01046 | 0.01046 | 0.0 | 2.91 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.09 Other | | 0.03225 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20150 ave 20150 max 20150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20150 Ave neighs/atom = 173.707 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 : 99324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99324 -515.82186 -515.82186 130.59171 -808.65756 680.43007 520.00262 -515.82186 0 99400 -515.82318 -515.82318 -5.8068363 -2.4032477 -2.4502997 -12.566961 -515.82318 0 99500 -515.8232 -515.8232 -9.6758568 -11.94741 -11.59142 -5.4887403 -515.8232 0 99600 -515.82321 -515.82321 2.0522211 2.5337169 2.8268361 0.79611038 -515.82321 0 99700 -515.82321 -515.82321 0.036583778 -0.063035246 0.20131202 -0.028525445 -515.82321 0 99800 -515.82321 -515.82321 0.078520636 0.053028622 0.1711441 0.011389182 -515.82321 0 99900 -515.82321 -515.82321 0.0011068246 -0.0042789789 0.0095460296 -0.0019465769 -515.82321 0 99936 -515.82321 -515.82321 0.00096986518 -0.0034115353 0.0086775887 -0.0023564579 -515.82321 0 Loop time of 0.745233 on 1 procs for 612 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 = -515.821862871 -515.823209261 -515.823209261 Force two-norm initial, final = 0.948008 8.98539e-06 Force max component initial, final = 0.637778 6.84201e-06 Final line search alpha, max atom move = 1 6.84201e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58472 | 0.58472 | 0.58472 | 0.0 | 78.46 Neigh | 0.073018 | 0.073018 | 0.073018 | 0.0 | 9.80 Comm | 0.02404 | 0.02404 | 0.02404 | 0.0 | 3.23 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.08 Other | | 0.06267 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 Neighbor list builds = 142 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99936 -515.75546 -515.75546 28.85886 -976.70008 604.14053 459.13613 -515.75546 0 100000 -515.7569 -515.7569 -1.6926238 -1.7213398 -0.33881586 -3.0177157 -515.7569 0 100100 -515.7569 -515.7569 2.2633872 1.1718224 3.9876242 1.6307149 -515.7569 0 100200 -515.75691 -515.75691 0.08304122 0.33468973 -0.031256077 -0.054309992 -515.75691 0 100300 -515.75691 -515.75691 1.9068218e-05 1.9567724e-05 5.2552466e-05 -1.4915536e-05 -515.75691 0 100352 -515.75691 -515.75691 1.0245781e-05 1.0819209e-05 8.9293387e-06 1.0988795e-05 -515.75691 0 Loop time of 0.474784 on 1 procs for 416 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 = -515.755461983 -515.756905149 -515.756905149 Force two-norm initial, final = 0.997848 5.1909e-08 Force max component initial, final = 0.770339 1.10275e-08 Final line search alpha, max atom move = 1 1.10275e-08 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40309 | 0.40309 | 0.40309 | 0.0 | 84.90 Neigh | 0.01479 | 0.01479 | 0.01479 | 0.0 | 3.12 Comm | 0.013783 | 0.013783 | 0.013783 | 0.0 | 2.90 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.09 Other | | 0.04261 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20178 ave 20178 max 20178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20178 Ave neighs/atom = 173.948 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 : 100352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100352 -515.67502 -515.67502 85.807755 -783.19972 541.15103 499.47196 -515.67502 0 100400 -515.67657 -515.67657 -18.822818 18.670333 -26.666513 -48.472274 -515.67657 0 100500 -515.67658 -515.67658 -0.24516521 -2.3612428 3.3156991 -1.6899519 -515.67658 0 100600 -515.67658 -515.67658 -0.24994995 0.46625604 -0.26379203 -0.95231385 -515.67658 0 100700 -515.67658 -515.67658 0.029076752 0.44361424 -0.43459331 0.078209322 -515.67658 0 100800 -515.67658 -515.67658 0.00080529769 0.0049320431 0.0030021916 -0.0055183416 -515.67658 0 100900 -515.67658 -515.67658 3.1979389e-07 -1.5940003e-06 2.950068e-06 -3.9668602e-07 -515.67658 0 100953 -515.67658 -515.67658 -1.6351777e-07 4.7308345e-06 -5.0171455e-06 -2.0424223e-07 -515.67658 0 Loop time of 0.668761 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 = -515.675015271 -515.676579751 -515.676579751 Force two-norm initial, final = 0.878842 5.47291e-09 Force max component initial, final = 0.61771 3.95611e-09 Final line search alpha, max atom move = 1 3.95611e-09 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56221 | 0.56221 | 0.56221 | 0.0 | 84.07 Neigh | 0.026734 | 0.026734 | 0.026734 | 0.0 | 4.00 Comm | 0.019893 | 0.019893 | 0.019893 | 0.0 | 2.97 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.03 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.09 Other | | 0.05915 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20338 ave 20338 max 20338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20338 Ave neighs/atom = 175.328 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 : 100953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100953 -515.58816 -515.58816 258.65334 -358.02166 493.00596 640.97574 -515.58816 0 101000 -515.58995 -515.58995 -23.175977 -10.291507 -35.692978 -23.543446 -515.58995 0 101100 -515.58998 -515.58998 0.27010208 0.16428024 0.13087603 0.51514999 -515.58998 0 101200 -515.58999 -515.58999 0.052895291 -0.81418814 0.51299077 0.45988324 -515.58999 0 101300 -515.58999 -515.58999 0.57903482 0.18778634 1.1139884 0.43532977 -515.58999 0 101400 -515.58999 -515.58999 -0.031110031 -0.27826302 0.12564864 0.059284285 -515.58999 0 101500 -515.58999 -515.58999 0.028758547 0.057111358 0.010555933 0.01860835 -515.58999 0 101600 -515.58999 -515.58999 0.00016135978 -0.0053604131 0.0033370051 0.0025074873 -515.58999 0 101700 -515.58999 -515.58999 0.0029124 0.0026221097 0.0031115412 0.0030035492 -515.58999 0 101771 -515.58999 -515.58999 -8.2985461e-07 -1.5062066e-06 -9.3353873e-07 -4.9818496e-08 -515.58999 0 Loop time of 0.932879 on 1 procs for 818 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 = -515.588158005 -515.58998535 -515.58998535 Force two-norm initial, final = 0.740966 5.97386e-09 Force max component initial, final = 0.505542 1.47798e-09 Final line search alpha, max atom move = 1 1.47798e-09 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79884 | 0.79884 | 0.79884 | 0.0 | 85.63 Neigh | 0.021403 | 0.021403 | 0.021403 | 0.0 | 2.29 Comm | 0.026776 | 0.026776 | 0.026776 | 0.0 | 2.87 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.09 Other | | 0.08481 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20314 ave 20314 max 20314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20314 Ave neighs/atom = 175.121 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 : 101771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101771 -515.50422 -515.50422 438.58511 75.702346 429.69518 810.35781 -515.50422 0 101800 -515.50615 -515.50615 -33.825193 -35.727656 -78.63613 12.888207 -515.50615 0 101900 -515.50625 -515.50625 -8.7064273 -6.0196435 -12.397037 -7.7026013 -515.50625 0 102000 -515.50625 -515.50625 5.5386433 7.59129 4.7165676 4.3080724 -515.50625 0 102100 -515.50625 -515.50625 -5.5289702 -2.6931273 -2.7218882 -11.171895 -515.50625 0 102200 -515.50625 -515.50625 0.070299352 0.021364058 0.011788698 0.1777453 -515.50625 0 102300 -515.50625 -515.50625 -0.003843142 -0.00064944198 -0.017733834 0.0068538497 -515.50625 0 102400 -515.50625 -515.50625 0.00010586437 3.8104201e-05 0.00018777216 9.1716737e-05 -515.50625 0 102500 -515.50625 -515.50625 -6.0369056e-08 -4.5128274e-07 2.9902604e-07 -2.8850468e-08 -515.50625 0 102502 -515.50625 -515.50625 -3.3658273e-05 -1.5131822e-05 -5.0785584e-05 -3.5057413e-05 -515.50625 0 Loop time of 0.796473 on 1 procs for 731 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 = -515.504218601 -515.506250985 -515.506250985 Force two-norm initial, final = 0.767833 5.04565e-08 Force max component initial, final = 0.639199 4.00653e-08 Final line search alpha, max atom move = 1 4.00653e-08 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67416 | 0.67416 | 0.67416 | 0.0 | 84.64 Neigh | 0.028214 | 0.028214 | 0.028214 | 0.0 | 3.54 Comm | 0.023251 | 0.023251 | 0.023251 | 0.0 | 2.92 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.09 Other | | 0.06994 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20306 ave 20306 max 20306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20306 Ave neighs/atom = 175.052 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 : 102502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102502 -515.43344 -515.43344 480.46579 285.05688 314.02418 842.3163 -515.43344 0 102600 -515.43508 -515.43508 -29.377989 -47.011757 -8.6113436 -32.510868 -515.43508 0 102700 -515.4351 -515.4351 -9.6481403 -9.4035012 -6.3950307 -13.145889 -515.4351 0 102800 -515.4351 -515.4351 1.9463777 1.2614496 1.0818651 3.4958185 -515.4351 0 102900 -515.4351 -515.4351 -0.0016649943 -0.20928854 0.19023593 0.01405763 -515.4351 0 103000 -515.4351 -515.4351 -0.15023955 -0.10117128 -0.18173521 -0.16781216 -515.4351 0 103083 -515.4351 -515.4351 -0.048684496 0.024795814 -0.066890806 -0.1039585 -515.4351 0 Loop time of 0.690821 on 1 procs for 581 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 = -515.433443545 -515.435099976 -515.435099976 Force two-norm initial, final = 0.772884 0.000103284 Force max component initial, final = 0.664542 8.2024e-05 Final line search alpha, max atom move = 1 8.2024e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54547 | 0.54547 | 0.54547 | 0.0 | 78.96 Neigh | 0.065204 | 0.065204 | 0.065204 | 0.0 | 9.44 Comm | 0.022083 | 0.022083 | 0.022083 | 0.0 | 3.20 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.09 Other | | 0.05733 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 Neighbor list builds = 133 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 : 103083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103083 -515.38519 -515.38519 361.4887 235.57959 167.97103 680.91548 -515.38519 0 103100 -515.3859 -515.3859 22.266942 33.417857 34.590134 -1.207163 -515.3859 0 103200 -515.38604 -515.38604 0.44185189 23.375083 -22.928256 0.87872832 -515.38604 0 103300 -515.38604 -515.38604 0.89461173 -0.93646478 1.6595295 1.9607705 -515.38604 0 103400 -515.38604 -515.38604 0.24784288 0.033548033 -0.099059248 0.80903986 -515.38604 0 103500 -515.38604 -515.38604 -0.016426418 -0.080621177 0.24780311 -0.21646119 -515.38604 0 103600 -515.38604 -515.38604 0.00018686586 5.0494608e-05 0.00026611858 0.00024398438 -515.38604 0 103700 -515.38604 -515.38604 -8.0644065e-08 -8.4065196e-08 -2.016501e-07 4.3783104e-08 -515.38604 0 103758 -515.38604 -515.38604 1.2981529e-07 4.0387825e-07 2.354855e-08 -3.7980929e-08 -515.38604 0 Loop time of 0.808707 on 1 procs for 675 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 = -515.385193834 -515.386038389 -515.386038389 Force two-norm initial, final = 0.598895 3.27359e-10 Force max component initial, final = 0.537335 3.18745e-10 Final line search alpha, max atom move = 1 3.18745e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65167 | 0.65167 | 0.65167 | 0.0 | 80.58 Neigh | 0.061487 | 0.061487 | 0.061487 | 0.0 | 7.60 Comm | 0.025364 | 0.025364 | 0.025364 | 0.0 | 3.14 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.09 Other | | 0.06932 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 Neighbor list builds = 114 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 : 103758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103758 -515.3662 -515.3662 207.83689 152.22867 17.141664 454.14035 -515.3662 0 103800 -515.36648 -515.36648 17.950937 9.6865837 19.45312 24.713109 -515.36648 0 103900 -515.36649 -515.36649 -0.59494646 0.48328542 -1.2511624 -1.0169624 -515.36649 0 104000 -515.36649 -515.36649 -0.32705505 -1.1978881 -0.08552169 0.30224461 -515.36649 0 104100 -515.36649 -515.36649 -0.083528713 -0.16090837 -0.015516127 -0.07416164 -515.36649 0 104200 -515.36649 -515.36649 -0.0081968783 -0.022353456 0.0050287867 -0.0072659657 -515.36649 0 104250 -515.36649 -515.36649 -0.00025566611 -0.00028632181 -7.0865792e-06 -0.00047358993 -515.36649 0 Loop time of 0.592201 on 1 procs for 492 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 = -515.366198868 -515.366490853 -515.366490853 Force two-norm initial, final = 0.383255 4.57835e-07 Force max component initial, final = 0.358446 3.73796e-07 Final line search alpha, max atom move = 1 3.73796e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50131 | 0.50131 | 0.50131 | 0.0 | 84.65 Neigh | 0.018367 | 0.018367 | 0.018367 | 0.0 | 3.10 Comm | 0.017381 | 0.017381 | 0.017381 | 0.0 | 2.93 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.09 Other | | 0.05444 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 104250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104250 -515.3775 -515.3775 32.701205 47.373341 -128.00434 178.73461 -515.3775 0 104300 -515.3777 -515.3777 2.949596 4.7289107 2.3097386 1.8101387 -515.3777 0 104400 -515.37772 -515.37772 -4.8223984 -7.3310185 -6.7219071 -0.41426952 -515.37772 0 104500 -515.37772 -515.37772 0.2543033 1.0558243 -0.35155646 0.058642045 -515.37772 0 104600 -515.37772 -515.37772 -0.028267831 -0.058761416 -0.14633301 0.12029093 -515.37772 0 104656 -515.37772 -515.37772 -0.2154304 -0.24486455 -0.01120379 -0.39022286 -515.37772 0 Loop time of 0.46192 on 1 procs for 406 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 = -515.37749877 -515.377716562 -515.377716562 Force two-norm initial, final = 0.190198 0.000373733 Force max component initial, final = 0.141088 0.000308017 Final line search alpha, max atom move = 1 0.000308017 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38767 | 0.38767 | 0.38767 | 0.0 | 83.93 Neigh | 0.018069 | 0.018069 | 0.018069 | 0.0 | 3.91 Comm | 0.014082 | 0.014082 | 0.014082 | 0.0 | 3.05 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.09 Other | | 0.04157 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 104656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104656 -515.41268 -515.41268 -244.57698 -212.62976 -275.51356 -245.58763 -515.41268 0 104700 -515.41333 -515.41333 46.327883 60.585614 62.134017 16.264018 -515.41333 0 104800 -515.41336 -515.41336 -4.1059046 -7.5322603 -5.0017669 0.21631326 -515.41336 0 104900 -515.41336 -515.41336 0.061001154 0.062048905 0.54509459 -0.42414003 -515.41336 0 105000 -515.41336 -515.41336 -0.11595406 0.083694977 -0.47904669 0.047489542 -515.41336 0 105100 -515.41336 -515.41336 -0.00084429316 2.1711038e-05 -0.0018047518 -0.00074983876 -515.41336 0 105200 -515.41336 -515.41336 -9.9586237e-06 -1.1917919e-05 -9.6346801e-06 -8.3232716e-06 -515.41336 0 105300 -515.41336 -515.41336 -1.5023873e-08 -3.7091491e-08 8.318386e-09 -1.6298515e-08 -515.41336 0 105372 -515.41336 -515.41336 1.682637e-08 1.812106e-08 1.1676448e-08 2.0681604e-08 -515.41336 0 Loop time of 0.845354 on 1 procs for 716 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 = -515.412679486 -515.413363343 -515.413363343 Force two-norm initial, final = 0.365036 2.74134e-11 Force max component initial, final = 0.217486 1.6324e-11 Final line search alpha, max atom move = 1 1.6324e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68751 | 0.68751 | 0.68751 | 0.0 | 81.33 Neigh | 0.058299 | 0.058299 | 0.058299 | 0.0 | 6.90 Comm | 0.025998 | 0.025998 | 0.025998 | 0.0 | 3.08 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.09 Other | | 0.07267 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 108 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 : 105372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105372 -515.46322 -515.46322 -456.04387 -356.98598 -414.63923 -596.50641 -515.46322 0 105400 -515.46467 -515.46467 17.648261 66.222321 10.440033 -23.717572 -515.46467 0 105500 -515.46476 -515.46476 -21.119364 -27.112651 -28.836484 -7.4089581 -515.46476 0 105600 -515.46478 -515.46478 13.692217 16.094081 16.189547 8.7930226 -515.46478 0 105700 -515.46478 -515.46478 0.445182 0.61514679 0.29013904 0.43026016 -515.46478 0 105800 -515.46478 -515.46478 -0.033780304 -0.17564176 -0.14424 0.21854085 -515.46478 0 105845 -515.46478 -515.46478 0.0013524431 -0.0024691695 -0.00072496695 0.0072514658 -515.46478 0 Loop time of 0.639557 on 1 procs for 473 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 = -515.463219732 -515.46477925 -515.46477925 Force two-norm initial, final = 0.672362 1.3682e-05 Force max component initial, final = 0.470809 5.72264e-06 Final line search alpha, max atom move = 1 5.72264e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44997 | 0.44997 | 0.44997 | 0.0 | 70.36 Neigh | 0.11864 | 0.11864 | 0.11864 | 0.0 | 18.55 Comm | 0.022754 | 0.022754 | 0.022754 | 0.0 | 3.56 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.07 Other | | 0.04763 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 Neighbor list builds = 220 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105845 -515.52266 -515.52266 -487.52239 -185.86599 -514.52952 -762.17167 -515.52266 0 105900 -515.52474 -515.52474 33.040612 7.2839949 19.094923 72.742919 -515.52474 0 106000 -515.5248 -515.5248 -9.9980534 -14.692574 -8.5079977 -6.7935888 -515.5248 0 106100 -515.5248 -515.5248 0.0015809249 -0.015111284 -0.014559501 0.03441356 -515.5248 0 106140 -515.5248 -515.5248 0.00053942183 0.0047962705 0.014982914 -0.018160919 -515.5248 0 Loop time of 0.359742 on 1 procs for 295 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 = -515.522663109 -515.524801838 -515.524801838 Force two-norm initial, final = 0.77823 1.99321e-05 Force max component initial, final = 0.601416 1.43291e-05 Final line search alpha, max atom move = 1 1.43291e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28889 | 0.28889 | 0.28889 | 0.0 | 80.30 Neigh | 0.028872 | 0.028872 | 0.028872 | 0.0 | 8.03 Comm | 0.011193 | 0.011193 | 0.011193 | 0.0 | 3.11 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.08 Other | | 0.03042 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 106140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106140 -515.58474 -515.58474 -387.9604 198.47234 -575.13103 -787.22252 -515.58474 0 106200 -515.58695 -515.58695 0.26418655 -2.4425069 -12.297889 15.532956 -515.58695 0 106300 -515.587 -515.587 -0.79575503 -8.2612637 -3.7282134 9.602212 -515.587 0 106400 -515.587 -515.587 -0.23006096 -1.1479982 0.1056464 0.35216896 -515.587 0 106500 -515.587 -515.587 -0.035589567 -0.034898321 -0.034746865 -0.037123515 -515.587 0 106600 -515.587 -515.587 -1.6445319e-06 -2.9951206e-05 1.2754125e-06 2.3742198e-05 -515.587 0 106700 -515.587 -515.587 6.3589106e-09 1.1377247e-08 1.65423e-09 6.045255e-09 -515.587 0 106726 -515.587 -515.587 6.4334718e-09 1.6185023e-08 -9.641732e-09 1.2757124e-08 -515.587 0 Loop time of 0.684646 on 1 procs for 586 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 = -515.584744485 -515.587001633 -515.587001633 Force two-norm initial, final = 0.82054 1.98173e-11 Force max component initial, final = 0.621015 1.27631e-11 Final line search alpha, max atom move = 1 1.27631e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54988 | 0.54988 | 0.54988 | 0.0 | 80.32 Neigh | 0.055328 | 0.055328 | 0.055328 | 0.0 | 8.08 Comm | 0.021207 | 0.021207 | 0.021207 | 0.0 | 3.10 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.08 Other | | 0.05753 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 Neighbor list builds = 108 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 : 106726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106726 -515.64309 -515.64309 -277.25819 560.52054 -630.39416 -761.90095 -515.64309 0 106800 -515.64523 -515.64523 53.704889 66.7627 49.329516 45.022452 -515.64523 0 106900 -515.64529 -515.64529 -5.2671922 -8.693618 -7.9403868 0.83242802 -515.64529 0 107000 -515.64529 -515.64529 -0.029705392 0.090196232 -0.014569653 -0.16474275 -515.64529 0 107100 -515.64529 -515.64529 0.028404919 0.04444028 0.11861282 -0.077838345 -515.64529 0 107200 -515.64529 -515.64529 -0.0003552459 -0.00047213084 -0.00018819869 -0.00040540816 -515.64529 0 107300 -515.64529 -515.64529 -6.97503e-07 -4.4752178e-07 -8.171679e-07 -8.2781931e-07 -515.64529 0 107337 -515.64529 -515.64529 4.458684e-07 7.6273525e-07 1.0372125e-06 -4.6234257e-07 -515.64529 0 Loop time of 0.810399 on 1 procs for 611 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 = -515.64308534 -515.645291314 -515.645291314 Force two-norm initial, final = 0.924072 1.08215e-09 Force max component initial, final = 0.600903 8.18073e-10 Final line search alpha, max atom move = 1 8.18073e-10 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59988 | 0.59988 | 0.59988 | 0.0 | 74.02 Neigh | 0.11752 | 0.11752 | 0.11752 | 0.0 | 14.50 Comm | 0.027699 | 0.027699 | 0.027699 | 0.0 | 3.42 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.08 Other | | 0.06452 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20062 ave 20062 max 20062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20062 Ave neighs/atom = 172.948 Neighbor list builds = 218 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107337 -515.69096 -515.69096 -226.15366 711.04843 -688.77128 -700.73812 -515.69096 0 107400 -515.69293 -515.69293 -18.001131 -25.803985 2.9246888 -31.124098 -515.69293 0 107500 -515.69299 -515.69299 -0.99940756 -0.64157125 -3.5847662 1.2281148 -515.69299 0 107600 -515.69299 -515.69299 -2.0380657 -2.3702653 -1.3211109 -2.422821 -515.69299 0 107700 -515.69299 -515.69299 0.56712101 -0.18440454 1.6716491 0.21411846 -515.69299 0 107800 -515.69299 -515.69299 -0.0033518585 0.030097984 0.03299942 -0.07315298 -515.69299 0 107900 -515.69299 -515.69299 -0.008704161 0.0010033465 -0.0097497636 -0.017366066 -515.69299 0 108000 -515.69299 -515.69299 -0.00026073506 1.1045064e-05 -5.2755671e-05 -0.00074049457 -515.69299 0 108100 -515.69299 -515.69299 -4.0463685e-06 -1.2177455e-05 7.9712443e-08 -4.1363062e-08 -515.69299 0 108147 -515.69299 -515.69299 9.043593e-10 6.1875182e-08 -4.6408608e-08 -1.2753496e-08 -515.69299 0 Loop time of 0.908128 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 = -515.690955903 -515.692986088 -515.692986088 Force two-norm initial, final = 0.977607 8.12495e-11 Force max component initial, final = 0.560695 4.8765e-11 Final line search alpha, max atom move = 1 4.8765e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76461 | 0.76461 | 0.76461 | 0.0 | 84.20 Neigh | 0.035562 | 0.035562 | 0.035562 | 0.0 | 3.92 Comm | 0.026844 | 0.026844 | 0.026844 | 0.0 | 2.96 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.09 Other | | 0.08011 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 108147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108147 -515.71938 -515.71938 -225.69437 616.0397 -729.19638 -563.92644 -515.71938 0 108200 -515.72074 -515.72074 -21.372748 -30.57129 -30.489626 -3.0573283 -515.72074 0 108300 -515.7208 -515.7208 -12.122226 -14.772069 -10.020348 -11.574261 -515.7208 0 108400 -515.7208 -515.7208 0.40453232 -0.38546023 -0.098037245 1.6970944 -515.7208 0 108500 -515.7208 -515.7208 2.666112 1.4723591 5.2598009 1.2661759 -515.7208 0 108600 -515.7208 -515.7208 0.013544543 -0.057298961 0.042805231 0.05512736 -515.7208 0 108700 -515.7208 -515.7208 0.0016260069 -0.0059269816 0.0043346425 0.0064703599 -515.7208 0 108800 -515.7208 -515.7208 0.00020447833 3.1697751e-05 0.00024130623 0.00034043102 -515.7208 0 108868 -515.7208 -515.7208 -0.0002343868 -0.00036435048 -0.00032620048 -1.2609427e-05 -515.7208 0 Loop time of 0.831565 on 1 procs for 721 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 = -515.719379448 -515.720802287 -515.720802287 Force two-norm initial, final = 0.889318 4.17357e-07 Force max component initial, final = 0.57491 2.8711e-07 Final line search alpha, max atom move = 1 2.8711e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68486 | 0.68486 | 0.68486 | 0.0 | 82.36 Neigh | 0.048894 | 0.048894 | 0.048894 | 0.0 | 5.88 Comm | 0.024897 | 0.024897 | 0.024897 | 0.0 | 2.99 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.09 Other | | 0.07201 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 92 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 : 108868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108868 -515.71316 -515.71316 -37.618977 587.93976 -710.04939 9.2527062 -515.71316 0 108900 -515.7142 -515.7142 -2.255035 13.185481 -2.8563204 -17.094266 -515.7142 0 109000 -515.7143 -515.7143 -18.909125 -22.036019 -26.634003 -8.0573523 -515.7143 0 109100 -515.71432 -515.71432 4.2394576 7.7004774 2.6842635 2.3336319 -515.71432 0 109200 -515.71432 -515.71432 0.71269434 0.085260995 1.2702869 0.78253508 -515.71432 0 109300 -515.71432 -515.71432 -0.032611513 0.0012785065 -0.10172475 0.0026117097 -515.71432 0 109400 -515.71432 -515.71432 -0.0077016762 -0.0095184958 -0.0030117283 -0.010574805 -515.71432 0 109500 -515.71432 -515.71432 -4.447538e-06 4.2521595e-05 -2.1048851e-05 -3.4815358e-05 -515.71432 0 109600 -515.71432 -515.71432 4.7047141e-06 6.0425816e-06 5.1419614e-06 2.9295993e-06 -515.71432 0 109604 -515.71432 -515.71432 -7.9342998e-06 1.9309193e-05 -3.5654994e-05 -7.4570986e-06 -515.71432 0 Loop time of 0.874927 on 1 procs for 736 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 = -515.713162057 -515.714320382 -515.714320382 Force two-norm initial, final = 0.741833 3.2654e-08 Force max component initial, final = 0.559724 2.81146e-08 Final line search alpha, max atom move = 1 2.81146e-08 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71834 | 0.71834 | 0.71834 | 0.0 | 82.10 Neigh | 0.054002 | 0.054002 | 0.054002 | 0.0 | 6.17 Comm | 0.026444 | 0.026444 | 0.026444 | 0.0 | 3.02 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.09 Other | | 0.0752 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 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 : 109604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109604 -515.65833 -515.65833 388.48887 735.04172 -599.63864 1030.0635 -515.65833 0 109700 -515.66247 -515.66247 -89.834251 -60.118246 -78.584444 -130.80006 -515.66247 0 109800 -515.66251 -515.66251 8.9251353 4.8799486 18.297461 3.5979966 -515.66251 0 109900 -515.66252 -515.66252 -0.49764416 -0.76183654 -0.15072395 -0.58037199 -515.66252 0 110000 -515.66252 -515.66252 0.2990006 0.28403753 1.216909 -0.60394473 -515.66252 0 110100 -515.66252 -515.66252 0.0028314739 0.0014950275 -0.0036439865 0.010643381 -515.66252 0 110200 -515.66252 -515.66252 3.4724588e-06 1.7532713e-06 3.6064109e-06 5.0576941e-06 -515.66252 0 110300 -515.66252 -515.66252 2.9126514e-08 1.8556637e-07 5.3758101e-08 -1.5194493e-07 -515.66252 0 110314 -515.66252 -515.66252 -4.0773652e-08 -3.0538905e-08 -5.4537599e-08 -3.7244452e-08 -515.66252 0 Loop time of 0.835958 on 1 procs for 710 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 = -515.658334381 -515.662521248 -515.662521248 Force two-norm initial, final = 1.15026 5.95878e-11 Force max component initial, final = 0.811956 4.30128e-11 Final line search alpha, max atom move = 1 4.30128e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68998 | 0.68998 | 0.68998 | 0.0 | 82.54 Neigh | 0.048171 | 0.048171 | 0.048171 | 0.0 | 5.76 Comm | 0.025099 | 0.025099 | 0.025099 | 0.0 | 3.00 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.09 Other | | 0.07179 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 95 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 : 110314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110314 -515.55818 -515.55818 699.37387 774.43843 -466.06235 1789.7455 -515.55818 0 110400 -515.56729 -515.56729 -7.5058762 8.2792277 -17.517757 -13.2791 -515.56729 0 110500 -515.56733 -515.56733 -2.043956 -2.9556288 0.068388547 -3.2446277 -515.56733 0 110600 -515.56733 -515.56733 -0.67540163 1.2634996 0.043260659 -3.3329652 -515.56733 0 110700 -515.56733 -515.56733 0.0081598081 -0.110605 -0.49034283 0.62542725 -515.56733 0 110800 -515.56733 -515.56733 0.0025749589 -0.0047004575 -0.0043751775 0.016800512 -515.56733 0 110900 -515.56733 -515.56733 -5.4129775e-06 2.8709098e-05 2.6933527e-05 -7.1881557e-05 -515.56733 0 111000 -515.56733 -515.56733 2.2406487e-06 4.193187e-06 -8.7269043e-07 3.4014495e-06 -515.56733 0 111020 -515.56733 -515.56733 -2.3029106e-05 -2.3027274e-05 -2.1442293e-05 -2.4617751e-05 -515.56733 0 Loop time of 0.818729 on 1 procs for 706 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 = -515.558184348 -515.567330373 -515.567330373 Force two-norm initial, final = 1.65852 3.15527e-08 Force max component initial, final = 1.41108 1.94069e-08 Final line search alpha, max atom move = 1 1.94069e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67953 | 0.67953 | 0.67953 | 0.0 | 83.00 Neigh | 0.043316 | 0.043316 | 0.043316 | 0.0 | 5.29 Comm | 0.024594 | 0.024594 | 0.024594 | 0.0 | 3.00 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.09 Other | | 0.07042 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 111020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111020 -515.42693 -515.42693 810.37874 660.33995 -378.09316 2148.8894 -515.42693 0 111100 -515.43899 -515.43899 6.8143847 8.5531577 4.7972802 7.0927162 -515.43899 0 111200 -515.43905 -515.43905 3.1054042 4.9293788 4.7360182 -0.34918436 -515.43905 0 111300 -515.43906 -515.43906 -8.5681711 -7.3310431 -18.107347 -0.2661233 -515.43906 0 111400 -515.43906 -515.43906 -0.0035088263 0.017567155 -0.02655882 -0.0015348139 -515.43906 0 111500 -515.43906 -515.43906 -0.00029075486 -0.00032020759 -0.00023742691 -0.00031463007 -515.43906 0 111600 -515.43906 -515.43906 -1.4377907e-05 -2.1533034e-05 -1.1255968e-05 -1.034472e-05 -515.43906 0 111673 -515.43906 -515.43906 1.0012805e-08 2.8392238e-08 4.0218771e-09 -2.3756991e-09 -515.43906 0 Loop time of 0.757124 on 1 procs for 653 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 = -515.426929915 -515.439056042 -515.439056042 Force two-norm initial, final = 1.89774 4.88787e-11 Force max component initial, final = 1.69488 2.2401e-11 Final line search alpha, max atom move = 1 2.2401e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62944 | 0.62944 | 0.62944 | 0.0 | 83.14 Neigh | 0.038597 | 0.038597 | 0.038597 | 0.0 | 5.10 Comm | 0.022347 | 0.022347 | 0.022347 | 0.0 | 2.95 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.08 Other | | 0.06595 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 111673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111673 -515.27303 -515.27303 797.13825 414.81423 -309.9811 2286.5816 -515.27303 0 111700 -515.28561 -515.28561 182.49768 226.88045 210.71731 109.89528 -515.28561 0 111800 -515.28625 -515.28625 -54.913389 -107.48487 -13.665264 -43.590033 -515.28625 0 111900 -515.28626 -515.28626 0.48783314 0.85226399 0.62320134 -0.011965904 -515.28626 0 112000 -515.28627 -515.28627 -0.20997218 -0.13531668 -0.42475101 -0.06984885 -515.28627 0 112100 -515.28627 -515.28627 -0.01358383 -0.010822937 -0.0059298834 -0.02399867 -515.28627 0 112200 -515.28627 -515.28627 -1.299368e-05 -0.00053578409 0.00012196929 0.00037483376 -515.28627 0 112295 -515.28627 -515.28627 8.7207656e-07 2.2696904e-06 2.2203379e-06 -1.8737986e-06 -515.28627 0 Loop time of 0.723962 on 1 procs for 622 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 = -515.273030392 -515.286265424 -515.286265424 Force two-norm initial, final = 1.96406 6.43056e-09 Force max component initial, final = 1.80419 1.79155e-09 Final line search alpha, max atom move = 1 1.79155e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60261 | 0.60261 | 0.60261 | 0.0 | 83.24 Neigh | 0.035954 | 0.035954 | 0.035954 | 0.0 | 4.97 Comm | 0.021465 | 0.021465 | 0.021465 | 0.0 | 2.96 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.09 Other | | 0.06318 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 112295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112295 -515.10287 -515.10287 712.28019 83.673773 -244.56097 2297.7278 -515.10287 0 112300 -515.11339 -515.11339 -813.58018 -716.78433 -713.17711 -1010.7791 -515.11339 0 112400 -515.11608 -515.11608 -6.5308851 -9.7549083 -20.220701 10.382954 -515.11608 0 112500 -515.1161 -515.1161 0.63484662 4.1794414 4.3718448 -6.6467463 -515.1161 0 112600 -515.1161 -515.1161 2.1170829 1.5053285 1.491757 3.3541631 -515.1161 0 112700 -515.1161 -515.1161 -1.9652725 -1.422501 -0.26002658 -4.2132898 -515.1161 0 112800 -515.1161 -515.1161 -0.0050579857 -0.0015928184 -0.15462752 0.14104638 -515.1161 0 112900 -515.1161 -515.1161 0.049435608 0.055037895 0.095239282 -0.0019703522 -515.1161 0 113000 -515.1161 -515.1161 -0.00082859142 -0.00075598537 -0.00088434861 -0.00084544027 -515.1161 0 113100 -515.1161 -515.1161 -0.00014941776 -0.00019294354 -0.00010224587 -0.00015306386 -515.1161 0 113200 -515.1161 -515.1161 -6.3399646e-09 2.5352678e-09 -2.5130546e-08 3.5753846e-09 -515.1161 0 113222 -515.1161 -515.1161 -9.0936662e-09 -1.3849631e-08 -6.2635175e-09 -7.1678503e-09 -515.1161 0 Loop time of 1.07197 on 1 procs for 927 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 = -515.102869228 -515.116100548 -515.116100548 Force two-norm initial, final = 1.94711 1.89401e-11 Force max component initial, final = 1.81364 1.09364e-11 Final line search alpha, max atom move = 1 1.09364e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88487 | 0.88487 | 0.88487 | 0.0 | 82.55 Neigh | 0.060588 | 0.060588 | 0.060588 | 0.0 | 5.65 Comm | 0.032385 | 0.032385 | 0.032385 | 0.0 | 3.02 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.10 Other | | 0.0929 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 Neighbor list builds = 125 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 : 113222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113222 -514.92334 -514.92334 591.4462 -293.08198 -180.39365 2247.8142 -514.92334 0 113300 -514.93601 -514.93601 -19.004098 -21.512699 -13.943474 -21.55612 -514.93601 0 113400 -514.93606 -514.93606 -0.40434899 -1.472253 2.7221993 -2.4629933 -514.93606 0 113500 -514.93606 -514.93606 0.017854473 0.36893172 -0.039930157 -0.27543814 -514.93606 0 113600 -514.93606 -514.93606 0.00010932046 0.0011573592 0.0021178921 -0.00294729 -514.93606 0 113697 -514.93606 -514.93606 0.00017762079 0.00012220827 0.00016413966 0.00024651443 -514.93606 0 Loop time of 0.559089 on 1 procs for 475 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 = -514.923343811 -514.936057843 -514.936057843 Force two-norm initial, final = 1.91746 2.53367e-07 Force max component initial, final = 1.77478 1.946e-07 Final line search alpha, max atom move = 1 1.946e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4578 | 0.4578 | 0.4578 | 0.0 | 81.88 Neigh | 0.035624 | 0.035624 | 0.035624 | 0.0 | 6.37 Comm | 0.017251 | 0.017251 | 0.017251 | 0.0 | 3.09 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.09 Other | | 0.04783 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 113697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113697 -514.74334 -514.74334 484.03985 -628.30095 -115.68608 2196.1066 -514.74334 0 113700 -514.74745 -514.74745 329.97951 -126.12224 -1657.2308 2773.2916 -514.74745 0 113800 -514.75546 -514.75546 -1.1267417 -1.9456861 -2.2445084 0.80996925 -514.75546 0 113900 -514.75546 -514.75546 0.7433449 0.40814849 0.65098712 1.1708991 -514.75546 0 114000 -514.75546 -514.75546 -0.049396125 -0.1191502 -0.13080224 0.10176406 -514.75546 0 114100 -514.75546 -514.75546 5.7851128e-05 0.0071894783 -0.014401731 0.0073858059 -514.75546 0 114200 -514.75546 -514.75546 -1.0849651e-05 2.0941935e-05 -1.4611725e-05 -3.8879163e-05 -514.75546 0 114250 -514.75546 -514.75546 8.8942279e-09 7.0584308e-08 5.0529072e-08 -9.4430696e-08 -514.75546 0 Loop time of 0.645342 on 1 procs for 553 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 = -514.743341006 -514.755462919 -514.755462919 Force two-norm initial, final = 1.92056 1.67603e-10 Force max component initial, final = 1.73439 7.45611e-11 Final line search alpha, max atom move = 1 7.45611e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53619 | 0.53619 | 0.53619 | 0.0 | 83.09 Neigh | 0.032153 | 0.032153 | 0.032153 | 0.0 | 4.98 Comm | 0.01936 | 0.01936 | 0.01936 | 0.0 | 3.00 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.10 Other | | 0.05685 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 114250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114250 -514.5749 -514.5749 448.30013 -779.0435 -52.401302 2176.3452 -514.5749 0 114300 -514.58625 -514.58625 -38.773254 -83.569947 -6.330818 -26.418997 -514.58625 0 114400 -514.58659 -514.58659 -0.40359059 0.52839724 -1.9295049 0.19033587 -514.58659 0 114500 -514.58659 -514.58659 0.59534474 -0.3278906 1.8491645 0.26476031 -514.58659 0 114600 -514.58659 -514.58659 0.13025454 0.022562929 0.081654089 0.28654659 -514.58659 0 114700 -514.58659 -514.58659 -0.0033982235 0.019525116 0.031370373 -0.061090159 -514.58659 0 114800 -514.58659 -514.58659 0.00024319785 0.00026840878 4.2230414e-05 0.00041895436 -514.58659 0 114874 -514.58659 -514.58659 8.5572288e-05 7.5909301e-05 0.00014592702 3.4880546e-05 -514.58659 0 Loop time of 0.748593 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 = -514.574901022 -514.586590869 -514.586590869 Force two-norm initial, final = 1.93099 3.50138e-07 Force max component initial, final = 1.71919 1.15291e-07 Final line search alpha, max atom move = 1 1.15291e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61154 | 0.61154 | 0.61154 | 0.0 | 81.69 Neigh | 0.049475 | 0.049475 | 0.049475 | 0.0 | 6.61 Comm | 0.022568 | 0.022568 | 0.022568 | 0.0 | 3.01 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.08 Other | | 0.06427 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 90 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 : 114874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114874 -514.43019 -514.43019 454.4295 -698.47004 -26.313823 2088.0724 -514.43019 0 114900 -514.43989 -514.43989 72.578409 32.42569 71.999137 113.3104 -514.43989 0 115000 -514.44058 -514.44058 -2.8300369 -8.6564082 -15.77819 15.944488 -514.44058 0 115100 -514.44059 -514.44059 -3.3753803 0.38266102 -1.0258342 -9.4829677 -514.44059 0 115200 -514.4406 -514.4406 6.0861087 7.4259729 7.4569379 3.3754153 -514.4406 0 115300 -514.4406 -514.4406 0.12135568 0.16994002 0.24346065 -0.049333622 -514.4406 0 115400 -514.4406 -514.4406 0.039701289 0.0504211 0.019189126 0.04949364 -514.4406 0 115500 -514.4406 -514.4406 0.06450631 0.085114337 0.055167087 0.053237507 -514.4406 0 115600 -514.4406 -514.4406 -0.012848755 0.030802391 -0.084793588 0.015444934 -514.4406 0 115700 -514.4406 -514.4406 -0.0063179241 0.0011504461 -0.019184174 -0.00092004461 -514.4406 0 115800 -514.4406 -514.4406 -1.0216212e-06 -5.332677e-05 -5.1484044e-05 0.00010174595 -514.4406 0 115900 -514.4406 -514.4406 4.9425801e-07 4.8396531e-07 7.3983338e-07 2.5897534e-07 -514.4406 0 115976 -514.4406 -514.4406 -2.1765827e-08 7.0998021e-09 -3.9733043e-08 -3.266424e-08 -514.4406 0 Loop time of 1.35738 on 1 procs for 1102 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 = -514.430188138 -514.440597683 -514.440597683 Force two-norm initial, final = 1.83412 4.33905e-11 Force max component initial, final = 1.64989 3.14012e-11 Final line search alpha, max atom move = 1 3.14012e-11 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0977 | 1.0977 | 1.0977 | 0.0 | 80.87 Neigh | 0.099792 | 0.099792 | 0.099792 | 0.0 | 7.35 Comm | 0.042075 | 0.042075 | 0.042075 | 0.0 | 3.10 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.0011692 | 0.0011692 | 0.0011692 | 0.0 | 0.09 Other | | 0.1164 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 184 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115976 -514.31372 -514.31372 431.1861 -500.24269 -38.518593 1832.3196 -514.31372 0 116000 -514.32129 -514.32129 -162.19165 -80.873355 -125.84574 -279.85586 -514.32129 0 116100 -514.32177 -514.32177 -3.0322096 -1.1213793 1.470399 -9.4456486 -514.32177 0 116200 -514.32178 -514.32178 4.9101082 5.8209482 6.2977241 2.6116522 -514.32178 0 116300 -514.32178 -514.32178 1.0518779 2.0905213 -0.11322721 1.1783396 -514.32178 0 116400 -514.32178 -514.32178 -0.023536157 0.013771913 -0.020699777 -0.063680607 -514.32178 0 116500 -514.32178 -514.32178 -0.016443264 -0.026909656 -0.030679289 0.0082591515 -514.32178 0 116600 -514.32178 -514.32178 -0.00094220509 0.00020910387 -0.0021965311 -0.00083918801 -514.32178 0 116700 -514.32178 -514.32178 0.00010928692 0.00015431018 0.00014913183 2.4418739e-05 -514.32178 0 116773 -514.32178 -514.32178 -1.0547257e-07 1.2354072e-07 3.8389899e-07 -8.2385742e-07 -514.32178 0 Loop time of 0.925849 on 1 procs for 797 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 = -514.313722126 -514.32178422 -514.32178422 Force two-norm initial, final = 1.58506 7.26533e-10 Force max component initial, final = 1.44824 6.51092e-10 Final line search alpha, max atom move = 1 6.51092e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76876 | 0.76876 | 0.76876 | 0.0 | 83.03 Neigh | 0.048673 | 0.048673 | 0.048673 | 0.0 | 5.26 Comm | 0.027556 | 0.027556 | 0.027556 | 0.0 | 2.98 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.09 Other | | 0.07988 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 116773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116773 -514.22257 -514.22257 347.54772 -321.01924 -53.97456 1417.637 -514.22257 0 116800 -514.22754 -514.22754 -277.80364 -332.90228 -247.52593 -252.98272 -514.22754 0 116900 -514.22784 -514.22784 -1.1454614 -1.3757758 -1.0489615 -1.0116469 -514.22784 0 117000 -514.22785 -514.22785 0.20395378 0.40340594 0.31091891 -0.10246351 -514.22785 0 117079 -514.22785 -514.22785 0.00016016972 0.011328907 -0.0050121681 -0.00583623 -514.22785 0 Loop time of 0.403183 on 1 procs for 306 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 = -514.222565079 -514.227847097 -514.227847097 Force two-norm initial, final = 1.22244 1.55621e-05 Force max component initial, final = 1.1208 8.95969e-06 Final line search alpha, max atom move = 1 8.95969e-06 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.311 | 0.311 | 0.311 | 0.0 | 77.14 Neigh | 0.045534 | 0.045534 | 0.045534 | 0.0 | 11.29 Comm | 0.013057 | 0.013057 | 0.013057 | 0.0 | 3.24 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.08 Other | | 0.03321 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 117079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117079 -514.15113 -514.15113 234.56412 -190.87964 -47.692089 942.26408 -514.15113 0 117100 -514.1537 -514.1537 -36.858775 -64.212898 -14.317935 -32.045493 -514.1537 0 117200 -514.15386 -514.15386 -0.3436505 -4.6088229 0.04091058 3.5369608 -514.15386 0 117300 -514.15386 -514.15386 3.43352 2.4104917 4.4039262 3.4861421 -514.15386 0 117400 -514.15386 -514.15386 0.12271926 -0.29600015 0.75946705 -0.095309136 -514.15386 0 117500 -514.15386 -514.15386 1.1397334e-05 -0.0055728785 0.0004213291 0.0051857414 -514.15386 0 117600 -514.15386 -514.15386 2.116932e-06 -0.00011773419 -2.0171957e-05 0.00014425694 -514.15386 0 117700 -514.15386 -514.15386 -1.4939367e-07 -6.8187927e-08 -2.9865047e-07 -8.1342625e-08 -514.15386 0 117752 -514.15386 -514.15386 9.1041967e-09 2.91592e-08 1.1082772e-08 -1.2929382e-08 -514.15386 0 Loop time of 0.746224 on 1 procs for 673 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 = -514.151132819 -514.153864665 -514.153864665 Force two-norm initial, final = 0.822123 2.96404e-11 Force max component initial, final = 0.745134 2.30635e-11 Final line search alpha, max atom move = 1 2.30635e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62464 | 0.62464 | 0.62464 | 0.0 | 83.71 Neigh | 0.034237 | 0.034237 | 0.034237 | 0.0 | 4.59 Comm | 0.022149 | 0.022149 | 0.022149 | 0.0 | 2.97 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.09 Other | | 0.06439 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 117752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117752 -514.09573 -514.09573 185.24444 -37.455454 -7.6042061 600.79298 -514.09573 0 117800 -514.09703 -514.09703 -26.961554 1.1507039 -22.386786 -59.64858 -514.09703 0 117900 -514.09705 -514.09705 0.10934675 0.095968456 0.29948799 -0.0674162 -514.09705 0 118000 -514.09705 -514.09705 0.14309456 0.058760423 0.20761669 0.16290656 -514.09705 0 118100 -514.09705 -514.09705 0.01272773 -0.00087503176 0.039693436 -0.00063521305 -514.09705 0 118200 -514.09705 -514.09705 -1.332624e-05 -0.00028402637 -0.00018138396 0.00042543161 -514.09705 0 118300 -514.09705 -514.09705 2.7491093e-07 3.7424549e-07 1.4068148e-07 3.0980584e-07 -514.09705 0 118371 -514.09705 -514.09705 -4.4090964e-09 -2.8503289e-09 1.627608e-09 -1.2004568e-08 -514.09705 0 Loop time of 0.682668 on 1 procs for 619 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 = -514.095729899 -514.097046509 -514.097046509 Force two-norm initial, final = 0.526235 1.26797e-11 Force max component initial, final = 0.475173 9.49476e-12 Final line search alpha, max atom move = 1 9.49476e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58361 | 0.58361 | 0.58361 | 0.0 | 85.49 Neigh | 0.017606 | 0.017606 | 0.017606 | 0.0 | 2.58 Comm | 0.019623 | 0.019623 | 0.019623 | 0.0 | 2.87 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.09 Other | | 0.06106 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 118371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118371 -514.05821 -514.05821 177.56344 94.238336 33.078913 405.37307 -514.05821 0 118400 -514.05882 -514.05882 0.23638678 38.499861 -7.6861935 -30.104507 -514.05882 0 118500 -514.05884 -514.05884 -0.65335716 -0.6655611 -0.81723345 -0.47727694 -514.05884 0 118600 -514.05884 -514.05884 -0.33791699 -0.59871059 0.058314153 -0.47335454 -514.05884 0 118700 -514.05884 -514.05884 -0.0053733352 0.036515311 -0.0030888676 -0.049546449 -514.05884 0 118800 -514.05884 -514.05884 -0.00012777831 0.00017837801 8.7787443e-05 -0.00064950038 -514.05884 0 118900 -514.05884 -514.05884 -1.252798e-07 -1.2847633e-07 -3.107027e-07 6.3339626e-08 -514.05884 0 118935 -514.05884 -514.05884 7.628676e-09 2.4937909e-08 -4.597468e-08 4.3922799e-08 -514.05884 0 Loop time of 0.632784 on 1 procs for 564 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 = -514.058210784 -514.058837715 -514.058837715 Force two-norm initial, final = 0.364577 6.30894e-11 Force max component initial, final = 0.320651 3.63696e-11 Final line search alpha, max atom move = 1 3.63696e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53908 | 0.53908 | 0.53908 | 0.0 | 85.19 Neigh | 0.01772 | 0.01772 | 0.01772 | 0.0 | 2.80 Comm | 0.018354 | 0.018354 | 0.018354 | 0.0 | 2.90 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.09 Other | | 0.05692 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 118935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118935 -514.04164 -514.04164 103.03104 82.685386 25.767533 200.6402 -514.04164 0 119000 -514.04181 -514.04181 0.4482534 1.0877481 0.14607342 0.11093874 -514.04181 0 119100 -514.04181 -514.04181 -0.51046235 0.053289929 -1.0119776 -0.57269933 -514.04181 0 119200 -514.04181 -514.04181 -0.16261434 -0.081388882 -0.13853058 -0.26792354 -514.04181 0 119300 -514.04181 -514.04181 -0.021658903 -0.031664329 -0.020123575 -0.013188807 -514.04181 0 119385 -514.04181 -514.04181 -0.00016915677 -0.00077001012 -0.001974966 0.0022375058 -514.04181 0 Loop time of 0.508163 on 1 procs for 450 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 = -514.041640582 -514.041808448 -514.041808448 Force two-norm initial, final = 0.190482 2.50558e-06 Force max component initial, final = 0.158724 1.77014e-06 Final line search alpha, max atom move = 1 1.77014e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42985 | 0.42985 | 0.42985 | 0.0 | 84.59 Neigh | 0.016839 | 0.016839 | 0.016839 | 0.0 | 3.31 Comm | 0.0151 | 0.0151 | 0.0151 | 0.0 | 2.97 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.09 Other | | 0.04581 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 119385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119385 -514.04726 -514.04726 -12.53829 -11.162295 -9.6858882 -16.766687 -514.04726 0 119400 -514.04731 -514.04731 -5.3452688 -6.9589206 4.2799431 -13.356829 -514.04731 0 119500 -514.04731 -514.04731 0.16046196 0.11395564 0.27355471 0.093875524 -514.04731 0 119600 -514.04731 -514.04731 0.15335993 -0.046946374 -0.043170583 0.55019675 -514.04731 0 119695 -514.04731 -514.04731 -0.0004589559 0.0080846422 -0.0030852468 -0.0063762631 -514.04731 0 Loop time of 0.334341 on 1 procs for 310 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 = -514.047256328 -514.047310939 -514.047310939 Force two-norm initial, final = 0.0525921 9.66671e-06 Force max component initial, final = 0.0223604 6.39603e-06 Final line search alpha, max atom move = 1 6.39603e-06 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28462 | 0.28462 | 0.28462 | 0.0 | 85.13 Neigh | 0.0097959 | 0.0097959 | 0.0097959 | 0.0 | 2.93 Comm | 0.0097702 | 0.0097702 | 0.0097702 | 0.0 | 2.92 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.09 Other | | 0.02978 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 119695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119695 -514.07469 -514.07469 -127.3666 -96.638413 -30.552227 -254.90917 -514.07469 0 119700 -514.075 -514.075 -25.824415 -32.524008 37.273516 -82.222752 -514.075 0 119800 -514.07505 -514.07505 0.087612753 1.2353348 -0.044335762 -0.92816079 -514.07505 0 119900 -514.07505 -514.07505 -0.37427719 -0.30375033 -0.49861133 -0.32046993 -514.07505 0 120000 -514.07505 -514.07505 -0.20150999 -0.055648138 -0.38993023 -0.1589516 -514.07505 0 120100 -514.07505 -514.07505 -0.025556747 -0.066828071 -0.0054162829 -0.0044258877 -514.07505 0 120200 -514.07505 -514.07505 -0.00050676615 -0.0003051264 -0.00084024761 -0.00037492445 -514.07505 0 120300 -514.07505 -514.07505 -5.0999288e-05 -2.3966297e-05 -0.00011421005 -1.4821519e-05 -514.07505 0 120400 -514.07505 -514.07505 -3.9907707e-09 -8.2364002e-10 1.2606089e-08 -2.3754761e-08 -514.07505 0 120432 -514.07505 -514.07505 6.1799883e-08 4.3335675e-08 6.9278986e-08 7.2784988e-08 -514.07505 0 Loop time of 0.83162 on 1 procs for 737 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 = -514.074691182 -514.075048601 -514.075048601 Force two-norm initial, final = 0.245944 1.18404e-10 Force max component initial, final = 0.201666 5.75793e-11 Final line search alpha, max atom move = 1 5.75793e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71026 | 0.71026 | 0.71026 | 0.0 | 85.41 Neigh | 0.021159 | 0.021159 | 0.021159 | 0.0 | 2.54 Comm | 0.024129 | 0.024129 | 0.024129 | 0.0 | 2.90 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.09 Other | | 0.07513 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 120432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120432 -514.12221 -514.12221 -195.72449 -76.396526 -11.675166 -499.10179 -514.12221 0 120500 -514.12318 -514.12318 5.6553089 -17.380202 11.364006 22.982123 -514.12318 0 120600 -514.12319 -514.12319 -3.7848352 -0.97756812 -4.904385 -5.4725525 -514.12319 0 120700 -514.12319 -514.12319 1.2869585 -0.28007477 2.1085112 2.0324391 -514.12319 0 120800 -514.12319 -514.12319 0.32079394 0.43220667 0.23571368 0.29446146 -514.12319 0 120900 -514.12319 -514.12319 -0.015845491 -0.014743034 -0.019111797 -0.013681643 -514.12319 0 121000 -514.12319 -514.12319 -2.135316e-05 -2.5001735e-05 -2.7289374e-06 -3.6328807e-05 -514.12319 0 121100 -514.12319 -514.12319 -1.8420073e-08 -1.7996284e-07 1.0289633e-07 2.1806294e-08 -514.12319 0 121111 -514.12319 -514.12319 6.7682795e-08 1.4394472e-08 6.7480197e-08 1.2117372e-07 -514.12319 0 Loop time of 0.756503 on 1 procs for 679 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 = -514.122205129 -514.123190206 -514.123190206 Force two-norm initial, final = 0.440638 1.96851e-10 Force max component initial, final = 0.394821 9.58514e-11 Final line search alpha, max atom move = 1 9.58514e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64579 | 0.64579 | 0.64579 | 0.0 | 85.36 Neigh | 0.020478 | 0.020478 | 0.020478 | 0.0 | 2.71 Comm | 0.021873 | 0.021873 | 0.021873 | 0.0 | 2.89 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.09 Other | | 0.06753 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 121111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121111 -514.18718 -514.18718 -208.31538 75.50426 45.166374 -745.61677 -514.18718 0 121200 -514.18911 -514.18911 -21.196494 -23.805277 -6.7313448 -33.052862 -514.18911 0 121300 -514.18913 -514.18913 5.9854699 -1.1568203 -0.82478403 19.938014 -514.18913 0 121400 -514.18913 -514.18913 -1.0991272 0.077611509 0.12450532 -3.4994985 -514.18913 0 121500 -514.18913 -514.18913 -0.85829267 -1.7107852 0.10877103 -0.97286385 -514.18913 0 121600 -514.18913 -514.18913 -0.26445394 0.13172671 -0.78406334 -0.14102519 -514.18913 0 121700 -514.18913 -514.18913 0.44640177 0.50433035 0.18610422 0.64877072 -514.18913 0 121800 -514.18913 -514.18913 -0.031996564 -0.31319912 0.052944357 0.16426507 -514.18913 0 121900 -514.18913 -514.18913 0.0011365966 0.0011944976 0.00084619623 0.0013690959 -514.18913 0 122000 -514.18913 -514.18913 0.00015499612 0.00011560116 0.00015225195 0.00019713525 -514.18913 0 122100 -514.18913 -514.18913 5.6526746e-06 6.6245461e-06 5.8777879e-06 4.4556898e-06 -514.18913 0 122176 -514.18913 -514.18913 -3.3164418e-08 -4.3417325e-08 -3.9887875e-08 -1.6188053e-08 -514.18913 0 Loop time of 1.29071 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 = -514.187181688 -514.189129784 -514.189129784 Force two-norm initial, final = 0.644873 5.49642e-11 Force max component initial, final = 0.589754 3.43359e-11 Final line search alpha, max atom move = 1 3.43359e-11 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0484 | 1.0484 | 1.0484 | 0.0 | 81.23 Neigh | 0.089073 | 0.089073 | 0.089073 | 0.0 | 6.90 Comm | 0.039945 | 0.039945 | 0.039945 | 0.0 | 3.09 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.09 Other | | 0.1119 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 160 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122176 -514.26893 -514.26893 -255.27075 241.88192 76.881773 -1084.5759 -514.26893 0 122200 -514.27231 -514.27231 25.128838 -65.902015 93.323218 47.96531 -514.27231 0 122300 -514.27267 -514.27267 3.6808225 -21.319884 23.4068 8.9555512 -514.27267 0 122400 -514.2727 -514.2727 1.1259199 -2.8101384 10.148311 -3.9604128 -514.2727 0 122500 -514.27271 -514.27271 -2.4945322 -4.3638244 -4.8808247 1.7610524 -514.27271 0 122600 -514.27271 -514.27271 -0.057959684 -0.10201711 -0.076232074 0.0043701303 -514.27271 0 122700 -514.27271 -514.27271 -0.031246802 0.045776587 -0.06481763 -0.074699362 -514.27271 0 122800 -514.27271 -514.27271 -0.090283372 -0.12605971 -0.026716567 -0.11807383 -514.27271 0 122900 -514.27271 -514.27271 0.00095219593 0.0012234161 0.00073469812 0.00089847358 -514.27271 0 123000 -514.27271 -514.27271 -3.2554818e-07 -5.7410501e-07 -5.3938843e-07 1.368489e-07 -514.27271 0 123061 -514.27271 -514.27271 1.3056886e-08 1.6025841e-08 -1.1628878e-09 2.4307704e-08 -514.27271 0 Loop time of 1.02045 on 1 procs for 885 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 = -514.268926491 -514.272707717 -514.272707717 Force two-norm initial, final = 0.940697 4.37111e-11 Force max component initial, final = 0.857731 1.92246e-11 Final line search alpha, max atom move = 1 1.92246e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83502 | 0.83502 | 0.83502 | 0.0 | 81.83 Neigh | 0.064493 | 0.064493 | 0.064493 | 0.0 | 6.32 Comm | 0.031482 | 0.031482 | 0.031482 | 0.0 | 3.09 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.09 Other | | 0.08839 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 121 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 : 123061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123061 -514.37173 -514.37173 -320.79341 419.86476 77.928051 -1460.173 -514.37173 0 123100 -514.3776 -514.3776 94.288259 105.56546 172.04708 5.2522357 -514.3776 0 123200 -514.37804 -514.37804 2.6077284 1.9694226 4.1439431 1.7098195 -514.37804 0 123300 -514.37807 -514.37807 2.6654802 0.30927172 4.2355159 3.4516531 -514.37807 0 123400 -514.37807 -514.37807 0.86380169 1.220894 0.38666385 0.98384719 -514.37807 0 123500 -514.37807 -514.37807 -0.1517105 -0.17936349 -0.56938286 0.29361486 -514.37807 0 123600 -514.37807 -514.37807 0.0066302629 0.0041517938 0.0052004684 0.010538526 -514.37807 0 123700 -514.37807 -514.37807 -0.00063991091 -0.00077784428 -0.00021404034 -0.00092784811 -514.37807 0 123800 -514.37807 -514.37807 2.4621889e-08 2.3605098e-08 1.146109e-08 3.8799479e-08 -514.37807 0 123880 -514.37807 -514.37807 5.8478752e-08 7.6180183e-08 3.3390832e-08 6.5865242e-08 -514.37807 0 Loop time of 0.945579 on 1 procs for 819 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 = -514.371733147 -514.378067661 -514.378067661 Force two-norm initial, final = 1.2716 9.17301e-11 Force max component initial, final = 1.15453 6.02093e-11 Final line search alpha, max atom move = 1 6.02093e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77704 | 0.77704 | 0.77704 | 0.0 | 82.18 Neigh | 0.056253 | 0.056253 | 0.056253 | 0.0 | 5.95 Comm | 0.028911 | 0.028911 | 0.028911 | 0.0 | 3.06 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.09 Other | | 0.08237 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 114 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 : 123880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123880 -514.501 -514.501 -388.15418 598.45524 53.43875 -1816.3565 -514.501 0 123900 -514.50913 -514.50913 -126.23326 -279.91754 43.181393 -141.96364 -514.50913 0 124000 -514.5103 -514.5103 23.505644 27.593988 14.654185 28.268758 -514.5103 0 124100 -514.51032 -514.51032 1.1369702 1.9844252 -1.3734349 2.7999202 -514.51032 0 124200 -514.51032 -514.51032 -0.19057601 0.15629414 -0.86942407 0.1414019 -514.51032 0 124300 -514.51032 -514.51032 0.22216024 0.02262139 0.29867787 0.34518146 -514.51032 0 124400 -514.51032 -514.51032 -0.00054942323 -0.00091962764 -0.00082392423 9.5282169e-05 -514.51032 0 124411 -514.51032 -514.51032 -5.6017863e-05 -0.00087776382 0.0014407556 -0.00073104537 -514.51032 0 Loop time of 0.652298 on 1 procs for 531 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 = -514.500997653 -514.510319456 -514.510319456 Force two-norm initial, final = 1.58922 1.60505e-06 Force max component initial, final = 1.43577 1.13858e-06 Final line search alpha, max atom move = 1 1.13858e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5272 | 0.5272 | 0.5272 | 0.0 | 80.82 Neigh | 0.047043 | 0.047043 | 0.047043 | 0.0 | 7.21 Comm | 0.02012 | 0.02012 | 0.02012 | 0.0 | 3.08 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.09 Other | | 0.05725 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 124411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124411 -514.66 -514.66 -451.89747 692.66657 44.723553 -2093.0825 -514.66 0 124500 -514.67146 -514.67146 -0.83527282 -7.5291994 -55.161831 60.185212 -514.67146 0 124600 -514.67169 -514.67169 -30.297675 -42.475031 -39.122484 -9.2955109 -514.67169 0 124700 -514.67177 -514.67177 -14.813264 -22.427847 -23.742538 1.7305921 -514.67177 0 124800 -514.67179 -514.67179 -0.27756511 -4.7547237 2.9367455 0.98528288 -514.67179 0 124900 -514.67179 -514.67179 2.3386049 -0.28646703 2.8403155 4.4619663 -514.67179 0 125000 -514.67179 -514.67179 -1.1657878 -0.70253342 -2.0732045 -0.72162545 -514.67179 0 125100 -514.67179 -514.67179 0.28447337 0.035513946 1.3203942 -0.50248802 -514.67179 0 125200 -514.67179 -514.67179 -0.03401847 -0.018784757 -0.084262128 0.00099147361 -514.67179 0 125300 -514.67179 -514.67179 -0.00010846463 0.00073600128 -0.0021526448 0.0010912497 -514.67179 0 125400 -514.67179 -514.67179 2.888797e-05 -0.00033519855 0.00027083448 0.00015102798 -514.67179 0 125500 -514.67179 -514.67179 -1.479042e-05 -1.4305002e-05 -1.7598473e-05 -1.2467785e-05 -514.67179 0 125600 -514.67179 -514.67179 9.9459202e-09 2.3228733e-08 -3.1781553e-08 3.8390581e-08 -514.67179 0 125616 -514.67179 -514.67179 -6.1441116e-08 -9.3045785e-08 -2.8545641e-08 -6.2731923e-08 -514.67179 0 Loop time of 1.64871 on 1 procs for 1205 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 = -514.660001749 -514.671790962 -514.671790962 Force two-norm initial, final = 1.82772 9.17885e-11 Force max component initial, final = 1.65396 7.3477e-11 Final line search alpha, max atom move = 1 7.3477e-11 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1625 | 1.1625 | 1.1625 | 0.0 | 70.51 Neigh | 0.30071 | 0.30071 | 0.30071 | 0.0 | 18.24 Comm | 0.058943 | 0.058943 | 0.058943 | 0.0 | 3.58 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.02 Modify | 0.00125 | 0.00125 | 0.00125 | 0.0 | 0.08 Other | | 0.1251 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 578 Dangerous builds = 526 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125616 -514.84436 -514.84436 -494.83541 642.91037 87.68969 -2215.1063 -514.84436 0 125700 -514.85729 -514.85729 -24.105282 -33.800587 -47.450539 8.9352796 -514.85729 0 125800 -514.85735 -514.85735 -19.858714 -17.007712 -25.085489 -17.48294 -514.85735 0 125900 -514.85736 -514.85736 0.30874659 -0.91686242 -1.2767221 3.1198243 -514.85736 0 126000 -514.85736 -514.85736 0.10307166 1.8472894 2.1988621 -3.7369365 -514.85736 0 126100 -514.85736 -514.85736 0.065949481 0.10014616 0.061965612 0.035736676 -514.85736 0 126200 -514.85736 -514.85736 0.0019485033 0.0094365982 -0.013074733 0.0094836447 -514.85736 0 126300 -514.85736 -514.85736 -0.0017618539 0.00092379425 -0.0026303204 -0.0035790355 -514.85736 0 126400 -514.85736 -514.85736 -9.4940476e-06 -1.626845e-05 -1.0034554e-06 -1.1210238e-05 -514.85736 0 126470 -514.85736 -514.85736 5.5836943e-08 2.2352579e-08 4.6707899e-08 9.8450353e-08 -514.85736 0 Loop time of 1.0176 on 1 procs for 854 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 = -514.844357783 -514.85735859 -514.85735859 Force two-norm initial, final = 1.91752 1.88735e-10 Force max component initial, final = 1.74977 7.77866e-11 Final line search alpha, max atom move = 1 7.77866e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8396 | 0.8396 | 0.8396 | 0.0 | 82.51 Neigh | 0.056033 | 0.056033 | 0.056033 | 0.0 | 5.51 Comm | 0.031005 | 0.031005 | 0.031005 | 0.0 | 3.05 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.09 Other | | 0.08992 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 126470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126470 -515.04317 -515.04317 -542.20258 439.93608 169.76353 -2236.3073 -515.04317 0 126500 -515.05576 -515.05576 65.128084 -63.894982 194.94287 64.336361 -515.05576 0 126600 -515.05649 -515.05649 -4.6693523 -29.975172 -9.7323829 25.699498 -515.05649 0 126700 -515.05651 -515.05651 -0.97045454 -2.2819927 -0.61659777 -0.012773195 -515.05651 0 126800 -515.05651 -515.05651 -0.010802947 0.58719188 -0.54791418 -0.07168654 -515.05651 0 126900 -515.05651 -515.05651 -0.059882211 -0.042376008 -0.10278269 -0.034487934 -515.05651 0 127000 -515.05651 -515.05651 -0.0013847404 -0.00099700183 -0.00024372321 -0.0029134961 -515.05651 0 127002 -515.05651 -515.05651 -1.3042973e-05 -3.7637194e-05 -3.2926569e-05 3.1434845e-05 -515.05651 0 Loop time of 0.644484 on 1 procs for 532 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 = -515.043171938 -515.056512051 -515.056512051 Force two-norm initial, final = 1.90717 2.10914e-07 Force max component initial, final = 1.76593 5.03251e-08 Final line search alpha, max atom move = 1 5.03251e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5149 | 0.5149 | 0.5149 | 0.0 | 79.89 Neigh | 0.053351 | 0.053351 | 0.053351 | 0.0 | 8.28 Comm | 0.020764 | 0.020764 | 0.020764 | 0.0 | 3.22 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.08 Other | | 0.0548 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 127002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127002 -515.2444 -515.2444 -579.90042 163.06399 259.49565 -2162.2609 -515.2444 0 127100 -515.25742 -515.25742 1.7462524 30.347175 -31.574846 6.4664286 -515.25742 0 127200 -515.25747 -515.25747 0.72250867 1.6583014 0.11755858 0.39166608 -515.25747 0 127300 -515.25747 -515.25747 -0.093285978 -0.11587577 -0.10697307 -0.057009095 -515.25747 0 127400 -515.25747 -515.25747 0.0079952069 0.0011842966 0.01862833 0.0041729941 -515.25747 0 127418 -515.25747 -515.25747 0.0038013972 0.02214716 0.0095778069 -0.020320776 -515.25747 0 Loop time of 0.522736 on 1 procs for 416 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 = -515.244400474 -515.257472929 -515.257472929 Force two-norm initial, final = 1.83315 2.61015e-05 Force max component initial, final = 1.70694 1.74755e-05 Final line search alpha, max atom move = 1 1.74755e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40775 | 0.40775 | 0.40775 | 0.0 | 78.00 Neigh | 0.054348 | 0.054348 | 0.054348 | 0.0 | 10.40 Comm | 0.016835 | 0.016835 | 0.016835 | 0.0 | 3.22 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.08 Other | | 0.04329 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 110 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 : 127418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127418 -515.4364 -515.4364 -589.22403 -94.865195 345.69846 -2018.5053 -515.4364 0 127500 -515.44836 -515.44836 -102.39491 -51.9452 -79.250211 -175.98931 -515.44836 0 127600 -515.44854 -515.44854 -23.495063 -6.2938288 -1.3385989 -62.852761 -515.44854 0 127700 -515.44858 -515.44858 -10.392466 -2.8574964 -2.0084399 -26.311463 -515.44858 0 127800 -515.44859 -515.44859 0.074606014 0.58345956 1.357436 -1.7170776 -515.44859 0 127900 -515.44859 -515.44859 -0.10297562 -0.47082677 -0.60393918 0.76583909 -515.44859 0 128000 -515.44859 -515.44859 -0.094302432 -0.38876669 -0.24581223 0.35167162 -515.44859 0 128100 -515.44859 -515.44859 -0.11824463 -0.49612472 -0.077210124 0.21860097 -515.44859 0 128200 -515.44859 -515.44859 0.050313099 -0.000711425 0.12035894 0.031291785 -515.44859 0 128300 -515.44859 -515.44859 0.015609306 0.013397095 0.01271242 0.020718403 -515.44859 0 128400 -515.44859 -515.44859 0.014398873 0.016861315 0.009518897 0.016816408 -515.44859 0 128407 -515.44859 -515.44859 -0.0025542543 0.0021059489 -0.0051631418 -0.0046055701 -515.44859 0 Loop time of 1.31785 on 1 procs for 989 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 = -515.436400902 -515.448592874 -515.448592874 Force two-norm initial, final = 1.72732 6.47764e-06 Force max component initial, final = 1.59301 4.07321e-06 Final line search alpha, max atom move = 1 4.07321e-06 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91446 | 0.91446 | 0.91446 | 0.0 | 69.39 Neigh | 0.25803 | 0.25803 | 0.25803 | 0.0 | 19.58 Comm | 0.04793 | 0.04793 | 0.04793 | 0.0 | 3.64 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.07 Other | | 0.09628 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 Neighbor list builds = 528 Dangerous builds = 473 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128407 -515.60783 -515.60783 -543.58194 -286.74173 420.52376 -1764.5278 -515.60783 0 128500 -515.6181 -515.6181 -22.568539 -31.602475 -26.370542 -9.7325995 -515.6181 0 128600 -515.61814 -515.61814 -6.8515862 -14.103653 -13.104415 6.6533091 -515.61814 0 128700 -515.61815 -515.61815 1.2962565 -1.021676 2.6013178 2.3091277 -515.61815 0 128800 -515.61815 -515.61815 -0.060584215 0.0080955667 -0.19398425 0.0041360346 -515.61815 0 128900 -515.61815 -515.61815 -0.04351738 -0.10571439 0.04449232 -0.06933007 -515.61815 0 129000 -515.61815 -515.61815 0.016664433 0.026777081 0.0032704078 0.019945811 -515.61815 0 129094 -515.61815 -515.61815 -0.0011087801 -0.001890901 -0.0019044911 0.00046905193 -515.61815 0 Loop time of 0.813072 on 1 procs for 687 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 = -515.607829419 -515.618146959 -515.618146959 Force two-norm initial, final = 1.55181 2.39854e-06 Force max component initial, final = 1.3922 1.50202e-06 Final line search alpha, max atom move = 1 1.50202e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66209 | 0.66209 | 0.66209 | 0.0 | 81.43 Neigh | 0.054275 | 0.054275 | 0.054275 | 0.0 | 6.68 Comm | 0.025166 | 0.025166 | 0.025166 | 0.0 | 3.10 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.09 Other | | 0.07068 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20146 ave 20146 max 20146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20146 Ave neighs/atom = 173.672 Neighbor list builds = 108 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 : 129094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129094 -515.74564 -515.74564 -439.79734 -403.43612 487.74325 -1403.6992 -515.74564 0 129100 -515.75186 -515.75186 87.818373 79.707232 106.53972 77.208166 -515.75186 0 129200 -515.75318 -515.75318 2.4808881 7.005993 16.123112 -15.686441 -515.75318 0 129300 -515.75322 -515.75322 20.744 24.558578 24.054709 13.618712 -515.75322 0 129400 -515.75322 -515.75322 -3.3008138 0.89615212 0.97808995 -11.776683 -515.75322 0 129500 -515.75323 -515.75323 -0.37172304 -1.3058474 0.9844324 -0.79375412 -515.75323 0 129600 -515.75323 -515.75323 -0.013574005 -0.0080876285 0.016650428 -0.049284814 -515.75323 0 129700 -515.75323 -515.75323 0.0011642487 0.0012488379 0.0016869918 0.00055691627 -515.75323 0 129800 -515.75323 -515.75323 0.00013944955 0.00013393201 0.00013589863 0.000148518 -515.75323 0 129900 -515.75323 -515.75323 3.4280634e-08 -1.0275639e-07 1.3821356e-07 6.7384727e-08 -515.75323 0 129926 -515.75323 -515.75323 2.5082862e-08 1.9656545e-07 8.2108783e-08 -2.0342564e-07 -515.75323 0 Loop time of 1.06956 on 1 procs for 832 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 = -515.745641445 -515.753226479 -515.753226479 Force two-norm initial, final = 1.30243 2.32852e-10 Force max component initial, final = 1.10725 1.60491e-10 Final line search alpha, max atom move = 1 1.60491e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80514 | 0.80514 | 0.80514 | 0.0 | 75.28 Neigh | 0.14047 | 0.14047 | 0.14047 | 0.0 | 13.13 Comm | 0.036036 | 0.036036 | 0.036036 | 0.0 | 3.37 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.02 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.08 Other | | 0.08682 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20158 ave 20158 max 20158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20158 Ave neighs/atom = 173.776 Neighbor list builds = 272 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129926 -515.83761 -515.83761 -246.26796 -419.76518 569.03047 -888.06919 -515.83761 0 130000 -515.84151 -515.84151 -2.5080921 -5.3938526 -12.550704 10.42028 -515.84151 0 130100 -515.84155 -515.84155 1.1549044 2.1146588 -1.4383841 2.7884385 -515.84155 0 130200 -515.84155 -515.84155 0.37962518 0.81535913 0.61391625 -0.29039986 -515.84155 0 130300 -515.84155 -515.84155 -0.00010649629 -0.00066923075 0.0023266792 -0.0019769373 -515.84155 0 130400 -515.84155 -515.84155 7.3600729e-07 3.2499198e-06 -1.5463528e-06 5.0445492e-07 -515.84155 0 130500 -515.84155 -515.84155 -1.0235775e-07 3.4397031e-08 -1.3500807e-07 -2.0646221e-07 -515.84155 0 130502 -515.84155 -515.84155 -2.8106676e-09 -5.3008025e-09 -1.2891819e-08 9.7606186e-09 -515.84155 0 Loop time of 0.64314 on 1 procs for 576 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 = -515.837612429 -515.841547618 -515.841547618 Force two-norm initial, final = 0.956197 2.66026e-11 Force max component initial, final = 0.700391 1.01636e-11 Final line search alpha, max atom move = 1 1.01636e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53267 | 0.53267 | 0.53267 | 0.0 | 82.82 Neigh | 0.034394 | 0.034394 | 0.034394 | 0.0 | 5.35 Comm | 0.019389 | 0.019389 | 0.019389 | 0.0 | 3.01 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.09 Other | | 0.05598 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20150 ave 20150 max 20150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20150 Ave neighs/atom = 173.707 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 : 130502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130502 -515.87524 -515.87524 45.432932 -388.7781 673.09738 -148.02048 -515.87524 0 130600 -515.87628 -515.87628 -0.485722 -2.2562011 1.0409382 -0.24190305 -515.87628 0 130700 -515.87628 -515.87628 0.95580625 0.21275741 1.8558679 0.79879346 -515.87628 0 130800 -515.87628 -515.87628 0.05273312 0.1882603 -0.064960323 0.034899381 -515.87628 0 130840 -515.87628 -515.87628 0.1524034 0.016098697 0.18523129 0.2558802 -515.87628 0 Loop time of 0.395533 on 1 procs for 338 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 = -515.875240779 -515.876280004 -515.876280004 Force two-norm initial, final = 0.647705 0.000251662 Force max component initial, final = 0.530801 0.000201804 Final line search alpha, max atom move = 1 0.000201804 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32277 | 0.32277 | 0.32277 | 0.0 | 81.60 Neigh | 0.025422 | 0.025422 | 0.025422 | 0.0 | 6.43 Comm | 0.012336 | 0.012336 | 0.012336 | 0.0 | 3.12 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.09 Other | | 0.03459 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4390 ave 4390 max 4390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20150 ave 20150 max 20150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20150 Ave neighs/atom = 173.707 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 : 130840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130840 -515.86297 -515.86297 193.71079 -543.66038 722.22833 402.56442 -515.86297 0 130900 -515.86365 -515.86365 8.7728176 -19.071024 47.86921 -2.4797333 -515.86365 0 131000 -515.86365 -515.86365 0.99204611 2.2682192 -0.61408139 1.3220005 -515.86365 0 131100 -515.86365 -515.86365 -0.050276723 0.063436825 -0.10791295 -0.10635405 -515.86365 0 131200 -515.86365 -515.86365 0.031342998 0.025659377 0.10358848 -0.035218863 -515.86365 0 131300 -515.86365 -515.86365 1.1102037e-06 1.6251482e-05 -2.1583812e-05 8.6629412e-06 -515.86365 0 131393 -515.86365 -515.86365 -1.6529498e-07 1.3695864e-08 -5.4500885e-07 3.5428046e-08 -515.86365 0 Loop time of 0.589913 on 1 procs for 553 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 = -515.862966424 -515.863652479 -515.863652479 Force two-norm initial, final = 0.790419 4.33227e-10 Force max component initial, final = 0.569568 4.29711e-10 Final line search alpha, max atom move = 1 4.29711e-10 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50834 | 0.50834 | 0.50834 | 0.0 | 86.17 Neigh | 0.010592 | 0.010592 | 0.010592 | 0.0 | 1.80 Comm | 0.016896 | 0.016896 | 0.016896 | 0.0 | 2.86 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.10 Other | | 0.05342 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20150 ave 20150 max 20150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20150 Ave neighs/atom = 173.707 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 : 131393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131393 -515.8102 -515.8102 48.348702 -49.566114 -245.79548 440.4077 -515.8102 0 131400 -515.81113 -515.81113 -48.72237 -34.591621 -102.83765 -8.7378347 -515.81113 0 131500 -515.81127 -515.81127 -1.0291707 -0.93846139 -1.5717628 -0.57728801 -515.81127 0 131600 -515.81127 -515.81127 0.014214446 -0.15065158 0.12036115 0.072933759 -515.81127 0 131700 -515.81127 -515.81127 0.042189931 0.090365536 0.059763401 -0.023559143 -515.81127 0 131800 -515.81127 -515.81127 0.0027039856 0.0020037051 0.0017865026 0.0043217491 -515.81127 0 131876 -515.81127 -515.81127 2.5198445e-07 1.2157195e-05 -1.1575164e-05 1.7392228e-07 -515.81127 0 Loop time of 0.542306 on 1 procs for 483 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 = -515.810195273 -515.811268538 -515.811268538 Force two-norm initial, final = 0.442686 1.36647e-08 Force max component initial, final = 0.347347 9.58831e-09 Final line search alpha, max atom move = 1 9.58831e-09 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4548 | 0.4548 | 0.4548 | 0.0 | 83.86 Neigh | 0.022833 | 0.022833 | 0.022833 | 0.0 | 4.21 Comm | 0.016097 | 0.016097 | 0.016097 | 0.0 | 2.97 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.10 Other | | 0.04794 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20150 ave 20150 max 20150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20150 Ave neighs/atom = 173.707 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 : 131876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131876 -515.75422 -515.75422 233.75134 -758.8291 721.2885 738.79461 -515.75422 0 131900 -515.75611 -515.75611 29.11105 -11.962789 80.293847 19.002091 -515.75611 0 132000 -515.7562 -515.7562 2.0422904 1.7373593 3.1212589 1.2682531 -515.7562 0 132100 -515.7562 -515.7562 0.24611553 -0.10912222 0.39514014 0.45232866 -515.7562 0 132200 -515.7562 -515.7562 0.47194074 0.50730724 1.2435619 -0.33504695 -515.7562 0 132300 -515.7562 -515.7562 0.18302379 0.22108011 -0.0013913587 0.32938261 -515.7562 0 132400 -515.7562 -515.7562 0.011602969 0.017490585 0.0080940347 0.0092242882 -515.7562 0 132441 -515.7562 -515.7562 -0.0016682253 -0.0033771397 -0.00096206929 -0.00066546694 -515.7562 0 Loop time of 0.647583 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 = -515.754219918 -515.756201978 -515.756201978 Force two-norm initial, final = 1.03815 2.82425e-06 Force max component initial, final = 0.598483 2.6648e-06 Final line search alpha, max atom move = 1 2.6648e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5489 | 0.5489 | 0.5489 | 0.0 | 84.76 Neigh | 0.020386 | 0.020386 | 0.020386 | 0.0 | 3.15 Comm | 0.018932 | 0.018932 | 0.018932 | 0.0 | 2.92 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.09 Other | | 0.05865 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20146 ave 20146 max 20146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20146 Ave neighs/atom = 173.672 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 : 132441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132441 -515.67974 -515.67974 127.07672 -912.218 645.07279 648.37539 -515.67974 0 132500 -515.68167 -515.68167 9.9207522 30.52416 34.51478 -35.276683 -515.68167 0 132600 -515.68169 -515.68169 11.237517 8.6756936 8.9028116 16.134046 -515.68169 0 132700 -515.6817 -515.6817 -3.1578796 -5.9768532 -0.8662895 -2.6304959 -515.6817 0 132800 -515.6817 -515.6817 -0.27241405 -0.43340817 -0.66246033 0.27862635 -515.6817 0 132900 -515.6817 -515.6817 0.0021287699 0.002045412 0.001773484 0.0025674136 -515.6817 0 133000 -515.6817 -515.6817 8.2025646e-05 6.1955497e-05 8.0769047e-05 0.00010335239 -515.6817 0 133100 -515.6817 -515.6817 3.7587257e-07 5.8441047e-07 2.387083e-07 3.0449893e-07 -515.6817 0 133200 -515.6817 -515.6817 -4.4039398e-09 -2.4472712e-08 -1.6875201e-08 2.8136093e-08 -515.6817 0 133208 -515.6817 -515.6817 2.8161295e-08 2.6616892e-08 -6.2881485e-09 6.415514e-08 -515.6817 0 Loop time of 0.970713 on 1 procs for 767 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 = -515.679742512 -515.68169603 -515.68169603 Force two-norm initial, final = 1.04887 5.77254e-11 Force max component initial, final = 0.719521 5.0597e-11 Final line search alpha, max atom move = 1 5.0597e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75529 | 0.75529 | 0.75529 | 0.0 | 77.81 Neigh | 0.10194 | 0.10194 | 0.10194 | 0.0 | 10.50 Comm | 0.0314 | 0.0314 | 0.0314 | 0.0 | 3.23 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.08 Other | | 0.08109 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20186 ave 20186 max 20186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20186 Ave neighs/atom = 174.017 Neighbor list builds = 197 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133208 -515.59497 -515.59497 164.12106 -731.50865 563.16359 660.70824 -515.59497 0 133300 -515.59694 -515.59694 10.568129 20.931124 13.281549 -2.5082865 -515.59694 0 133400 -515.59695 -515.59695 -0.39436191 -0.70584566 -0.25666187 -0.22057821 -515.59695 0 133500 -515.59695 -515.59695 -0.065969694 -0.10251156 -0.043650793 -0.051746729 -515.59695 0 133600 -515.59695 -515.59695 -0.0041648811 -0.031890659 -0.015865404 0.035261419 -515.59695 0 133700 -515.59695 -515.59695 -0.00033974443 -0.0022773413 -0.0010249125 0.0022830204 -515.59695 0 133800 -515.59695 -515.59695 -1.3679838e-06 -8.0958811e-06 -6.0954293e-06 1.0087359e-05 -515.59695 0 133900 -515.59695 -515.59695 1.6839193e-07 -4.4893053e-07 1.8897288e-07 7.6513343e-07 -515.59695 0 133934 -515.59695 -515.59695 -6.3549163e-09 -6.2662182e-09 -3.3209059e-09 -9.4776248e-09 -515.59695 0 Loop time of 0.827458 on 1 procs for 726 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 = -515.594972492 -515.596945171 -515.596945171 Force two-norm initial, final = 0.932633 1.40655e-11 Force max component initial, final = 0.577001 7.47511e-12 Final line search alpha, max atom move = 1 7.47511e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70874 | 0.70874 | 0.70874 | 0.0 | 85.65 Neigh | 0.019391 | 0.019391 | 0.019391 | 0.0 | 2.34 Comm | 0.023962 | 0.023962 | 0.023962 | 0.0 | 2.90 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.09 Other | | 0.07444 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20358 ave 20358 max 20358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20358 Ave neighs/atom = 175.5 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 : 133934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133934 -515.50773 -515.50773 313.23966 -322.27356 493.51567 768.47687 -515.50773 0 134000 -515.50985 -515.50985 6.8889238 17.251651 17.191426 -13.776306 -515.50985 0 134100 -515.50986 -515.50986 -1.0122158 -3.8029446 -1.6933949 2.4596919 -515.50986 0 134200 -515.50986 -515.50986 0.29829114 0.18374377 0.16304179 0.54808785 -515.50986 0 134300 -515.50986 -515.50986 0.056568518 0.056680433 0.05623222 0.056792901 -515.50986 0 134400 -515.50986 -515.50986 2.3633068e-05 0.00050538221 -0.0002915658 -0.00014291721 -515.50986 0 134500 -515.50986 -515.50986 -4.1208013e-06 -6.773173e-05 -5.8330015e-05 0.00011369934 -515.50986 0 134600 -515.50986 -515.50986 3.2435601e-08 2.3009505e-07 3.394592e-07 -4.7224745e-07 -515.50986 0 134642 -515.50986 -515.50986 6.8189544e-10 -1.015122e-08 9.6316134e-10 1.1233745e-08 -515.50986 0 Loop time of 0.790552 on 1 procs for 708 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 = -515.50773055 -515.509857841 -515.509857841 Force two-norm initial, final = 0.810416 1.76042e-11 Force max component initial, final = 0.60619 8.86128e-12 Final line search alpha, max atom move = 1 8.86128e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6743 | 0.6743 | 0.6743 | 0.0 | 85.29 Neigh | 0.020967 | 0.020967 | 0.020967 | 0.0 | 2.65 Comm | 0.023068 | 0.023068 | 0.023068 | 0.0 | 2.92 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.09 Other | | 0.07134 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20330 ave 20330 max 20330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20330 Ave neighs/atom = 175.259 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 : 134642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134642 -515.42656 -515.42656 467.64656 91.400072 421.35822 890.1814 -515.42656 0 134700 -515.42873 -515.42873 -2.3066034 45.795976 -23.55718 -29.158607 -515.42873 0 134800 -515.42876 -515.42876 -4.8198995 -7.7757452 -10.290193 3.6062395 -515.42876 0 134900 -515.42877 -515.42877 1.6713327 8.3667773 4.3431897 -7.695969 -515.42877 0 135000 -515.42877 -515.42877 0.19917311 3.4645443 -1.3596061 -1.5074188 -515.42877 0 135100 -515.42877 -515.42877 0.072046075 0.18668486 0.014202148 0.015251217 -515.42877 0 135149 -515.42877 -515.42877 -0.033236883 -0.12749788 0.006815026 0.0209722 -515.42877 0 Loop time of 0.597137 on 1 procs for 507 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 = -515.426564383 -515.428769683 -515.428769683 Force two-norm initial, final = 0.823115 0.000110099 Force max component initial, final = 0.702284 0.000100606 Final line search alpha, max atom move = 1 0.000100606 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48166 | 0.48166 | 0.48166 | 0.0 | 80.66 Neigh | 0.045557 | 0.045557 | 0.045557 | 0.0 | 7.63 Comm | 0.018581 | 0.018581 | 0.018581 | 0.0 | 3.11 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.08 Other | | 0.05076 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 Neighbor list builds = 89 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 : 135149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135149 -515.36035 -515.36035 500.94977 299.82471 310.77759 892.24701 -515.36035 0 135200 -515.36206 -515.36206 64.71483 129.85538 83.856272 -19.567163 -515.36206 0 135300 -515.3621 -515.3621 6.8555422 10.037628 5.1834652 5.3455335 -515.3621 0 135400 -515.3621 -515.3621 0.46947621 1.9390647 0.29096588 -0.82160195 -515.3621 0 135500 -515.3621 -515.3621 -0.40450887 -0.29883051 -0.72305126 -0.19164484 -515.3621 0 135600 -515.3621 -515.3621 0.037059025 0.10617613 -0.081676128 0.086677069 -515.3621 0 135700 -515.3621 -515.3621 0.001927268 0.0025473183 0.0014782256 0.00175626 -515.3621 0 135800 -515.3621 -515.3621 0.00068464617 0.00025794552 0.001250702 0.00054529101 -515.3621 0 135900 -515.3621 -515.3621 -2.1632467e-06 -1.8256351e-05 -7.0796611e-06 1.8846272e-05 -515.3621 0 135956 -515.3621 -515.3621 -9.803696e-09 -1.1231737e-08 -6.6140558e-09 -1.1565295e-08 -515.3621 0 Loop time of 0.945242 on 1 procs for 807 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 = -515.360350608 -515.362099674 -515.362099674 Force two-norm initial, final = 0.811648 2.4333e-11 Force max component initial, final = 0.704067 9.12684e-12 Final line search alpha, max atom move = 1 9.12684e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78449 | 0.78449 | 0.78449 | 0.0 | 82.99 Neigh | 0.047584 | 0.047584 | 0.047584 | 0.0 | 5.03 Comm | 0.028677 | 0.028677 | 0.028677 | 0.0 | 3.03 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.09 Other | | 0.08352 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 Neighbor list builds = 87 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 : 135956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135956 -515.31723 -515.31723 375.52048 257.28322 164.21236 705.06587 -515.31723 0 136000 -515.3181 -515.3181 -1.5516882 -4.4906083 4.8179682 -4.9824245 -515.3181 0 136100 -515.31813 -515.31813 1.0118124 2.3319002 0.28760594 0.41593096 -515.31813 0 136200 -515.31813 -515.31813 -0.54711687 -1.1926543 -0.93395625 0.48525995 -515.31813 0 136300 -515.31813 -515.31813 0.016134113 0.32186953 0.33978782 -0.61325501 -515.31813 0 136400 -515.31813 -515.31813 0.060710919 0.16542622 0.14065687 -0.12395033 -515.31813 0 136500 -515.31813 -515.31813 0.12765481 0.2373329 0.10406509 0.041566449 -515.31813 0 136581 -515.31813 -515.31813 -0.0043261613 -0.0063182805 -0.014498173 0.00783797 -515.31813 0 Loop time of 0.683533 on 1 procs for 625 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 = -515.317230554 -515.318128031 -515.318128031 Force two-norm initial, final = 0.622347 2.18564e-05 Force max component initial, final = 0.556502 1.14462e-05 Final line search alpha, max atom move = 1 1.14462e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5746 | 0.5746 | 0.5746 | 0.0 | 84.06 Neigh | 0.027522 | 0.027522 | 0.027522 | 0.0 | 4.03 Comm | 0.020277 | 0.020277 | 0.020277 | 0.0 | 2.97 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.09 Other | | 0.06041 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 136581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136581 -515.30342 -515.30342 197.72248 146.0171 10.494682 436.65565 -515.30342 0 136600 -515.30365 -515.30365 15.069296 84.759502 -35.858549 -3.693065 -515.30365 0 136700 -515.30371 -515.30371 2.1974075 2.7288831 6.9589403 -3.0956009 -515.30371 0 136800 -515.30371 -515.30371 -0.0060353063 -0.044519522 0.10653653 -0.080122931 -515.30371 0 136900 -515.30371 -515.30371 0.0098155872 0.003751594 0.0087780566 0.016917111 -515.30371 0 137000 -515.30371 -515.30371 -7.2927606e-07 -6.0324261e-06 -8.4290489e-06 1.2273647e-05 -515.30371 0 137032 -515.30371 -515.30371 3.1416604e-08 -1.5260318e-07 1.6113834e-07 8.5714658e-08 -515.30371 0 Loop time of 0.497382 on 1 procs for 451 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 = -515.30341841 -515.303712412 -515.303712412 Force two-norm initial, final = 0.369235 1.93583e-09 Force max component initial, final = 0.344716 4.18036e-10 Final line search alpha, max atom move = 1 4.18036e-10 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41598 | 0.41598 | 0.41598 | 0.0 | 83.63 Neigh | 0.022818 | 0.022818 | 0.022818 | 0.0 | 4.59 Comm | 0.014717 | 0.014717 | 0.014717 | 0.0 | 2.96 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.10 Other | | 0.04328 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 137032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137032 -515.31875 -515.31875 -21.08646 -19.364088 -137.00796 93.112666 -515.31875 0 137100 -515.31899 -515.31899 -41.018904 -54.329466 -44.644388 -24.082859 -515.31899 0 137200 -515.319 -515.319 -2.3888892 -4.3571889 0.31242556 -3.1219044 -515.319 0 137300 -515.31901 -515.31901 1.6649773 1.7256583 4.0064173 -0.73714372 -515.31901 0 137400 -515.31901 -515.31901 0.18927646 0.42339204 0.36919103 -0.2247537 -515.31901 0 137500 -515.31901 -515.31901 -0.0023596589 -0.056363654 0.0023220938 0.046962583 -515.31901 0 137600 -515.31901 -515.31901 -0.00094253299 0.000407479 0.00092972631 -0.0041648043 -515.31901 0 137615 -515.31901 -515.31901 0.00029052191 -0.0001422708 0.0014482729 -0.00043443634 -515.31901 0 Loop time of 0.665845 on 1 procs for 583 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 = -515.318746242 -515.319006442 -515.319006442 Force two-norm initial, final = 0.156154 2.09968e-06 Force max component initial, final = 0.108171 1.14349e-06 Final line search alpha, max atom move = 1 1.14349e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5588 | 0.5588 | 0.5588 | 0.0 | 83.92 Neigh | 0.027902 | 0.027902 | 0.027902 | 0.0 | 4.19 Comm | 0.019595 | 0.019595 | 0.019595 | 0.0 | 2.94 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.09 Other | | 0.05883 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 137615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137615 -515.35589 -515.35589 -295.05386 -268.94864 -286.10576 -330.10719 -515.35589 0 137700 -515.35669 -515.35669 -1.4310945 -1.473804 -1.4623228 -1.3571568 -515.35669 0 137800 -515.3567 -515.3567 -2.2796606 -9.2912563 -1.9416108 4.3938852 -515.3567 0 137900 -515.3567 -515.3567 0.87257953 0.93276112 0.87681954 0.80815794 -515.3567 0 137948 -515.3567 -515.3567 -0.043127169 0.0029335979 -0.085091357 -0.047223748 -515.3567 0 Loop time of 0.396614 on 1 procs for 333 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 = -515.355886273 -515.356703168 -515.356703168 Force two-norm initial, final = 0.43553 8.62861e-05 Force max component initial, final = 0.260625 6.71725e-05 Final line search alpha, max atom move = 1 6.71725e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31551 | 0.31551 | 0.31551 | 0.0 | 79.55 Neigh | 0.035516 | 0.035516 | 0.035516 | 0.0 | 8.95 Comm | 0.012481 | 0.012481 | 0.012481 | 0.0 | 3.15 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.09 Other | | 0.03268 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20246 ave 20246 max 20246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20246 Ave neighs/atom = 174.534 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 : 137948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137948 -515.40718 -515.40718 -458.5429 -334.21495 -407.48513 -633.92862 -515.40718 0 138000 -515.40878 -515.40878 34.775879 14.631211 51.040008 38.656417 -515.40878 0 138100 -515.40882 -515.40882 -7.7757041 -11.472789 -14.081926 2.2276019 -515.40882 0 138200 -515.40883 -515.40883 0.2103279 -5.9708623 -3.5346013 10.136447 -515.40883 0 138300 -515.40883 -515.40883 -0.025855129 -0.42614729 -0.040934697 0.3895166 -515.40883 0 138398 -515.40883 -515.40883 -0.0032702737 0.0038809656 -0.022331868 0.0086400817 -515.40883 0 Loop time of 0.580018 on 1 procs for 450 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 = -515.407180216 -515.408830554 -515.408830554 Force two-norm initial, final = 0.687553 4.44043e-05 Force max component initial, final = 0.500419 1.7625e-05 Final line search alpha, max atom move = 1 1.7625e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43777 | 0.43777 | 0.43777 | 0.0 | 75.47 Neigh | 0.076142 | 0.076142 | 0.076142 | 0.0 | 13.13 Comm | 0.01917 | 0.01917 | 0.01917 | 0.0 | 3.31 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.08 Other | | 0.04639 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 Neighbor list builds = 154 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138398 -515.46747 -515.46747 -457.27921 -108.62025 -486.51439 -776.70297 -515.46747 0 138400 -515.46761 -515.46761 -74.563303 -349.07285 -76.039578 201.42252 -515.46761 0 138500 -515.46963 -515.46963 15.283314 -11.845584 17.947582 39.747943 -515.46963 0 138600 -515.46964 -515.46964 -12.53161 -10.901796 -11.717063 -14.97597 -515.46964 0 138700 -515.46965 -515.46965 1.9012319 2.7180529 2.6034479 0.38219488 -515.46965 0 138800 -515.46965 -515.46965 0.32114468 1.1878394 1.6443982 -1.8688036 -515.46965 0 138900 -515.46965 -515.46965 0.046331219 0.013299813 0.072319003 0.053374841 -515.46965 0 139000 -515.46965 -515.46965 8.5520026e-06 2.2262681e-05 -0.00010005742 0.00010345074 -515.46965 0 139100 -515.46965 -515.46965 6.4241664e-06 3.8589395e-06 6.0492341e-06 9.3643257e-06 -515.46965 0 139200 -515.46965 -515.46965 6.2541242e-08 4.0003014e-08 1.0285836e-07 4.4762348e-08 -515.46965 0 139254 -515.46965 -515.46965 2.1722701e-08 8.4916412e-09 2.5138103e-08 3.1538358e-08 -515.46965 0 Loop time of 0.999573 on 1 procs for 856 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 = -515.467465326 -515.469645984 -515.469645984 Force two-norm initial, final = 0.769892 3.2643e-11 Force max component initial, final = 0.612975 2.48881e-11 Final line search alpha, max atom move = 1 2.48881e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80292 | 0.80292 | 0.80292 | 0.0 | 80.33 Neigh | 0.081375 | 0.081375 | 0.081375 | 0.0 | 8.14 Comm | 0.031159 | 0.031159 | 0.031159 | 0.0 | 3.12 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.08 Other | | 0.08312 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 Neighbor list builds = 168 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139254 -515.53163 -515.53163 -373.7373 259.06357 -555.3336 -824.94187 -515.53163 0 139300 -515.53396 -515.53396 8.506981 31.66212 -7.0603914 0.91921442 -515.53396 0 139400 -515.53402 -515.53402 -1.3365275 13.757952 6.6660698 -24.433604 -515.53402 0 139500 -515.53403 -515.53403 14.038672 14.0062 14.525587 13.584228 -515.53403 0 139600 -515.53403 -515.53403 1.3399094 1.3732727 1.5073499 1.1391056 -515.53403 0 139700 -515.53403 -515.53403 0.16181468 0.23556472 0.019575647 0.23030368 -515.53403 0 139797 -515.53403 -515.53403 -0.084989647 -0.11415924 -0.041000681 -0.09980902 -515.53403 0 Loop time of 0.711422 on 1 procs for 543 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 = -515.531630318 -515.534034613 -515.534034613 Force two-norm initial, final = 0.849436 0.000147667 Force max component initial, final = 0.650884 9.00386e-05 Final line search alpha, max atom move = 1 9.00386e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52143 | 0.52143 | 0.52143 | 0.0 | 73.29 Neigh | 0.10984 | 0.10984 | 0.10984 | 0.0 | 15.44 Comm | 0.024378 | 0.024378 | 0.024378 | 0.0 | 3.43 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.08 Other | | 0.05509 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 198 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139797 -515.59392 -515.59392 -297.52799 563.12161 -634.31551 -821.39009 -515.59392 0 139800 -515.59435 -515.59435 177.36287 -223.3026 760.87851 -5.487318 -515.59435 0 139900 -515.59636 -515.59636 16.922477 30.178294 15.812766 4.7763693 -515.59636 0 140000 -515.59639 -515.59639 1.1399608 1.452456 1.5927989 0.37462742 -515.59639 0 140100 -515.59639 -515.59639 -0.0068127832 -0.01315877 0.030497197 -0.037776776 -515.59639 0 140200 -515.59639 -515.59639 -0.00066748892 -0.016509873 0.013291174 0.0012162316 -515.59639 0 140240 -515.59639 -515.59639 -0.00044549786 -0.00087492637 -0.0015368357 0.0010752685 -515.59639 0 Loop time of 0.539784 on 1 procs for 443 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 = -515.593920951 -515.596390363 -515.596390363 Force two-norm initial, final = 0.962852 1.64039e-06 Force max component initial, final = 0.647944 1.21237e-06 Final line search alpha, max atom move = 1 1.21237e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41758 | 0.41758 | 0.41758 | 0.0 | 77.36 Neigh | 0.060545 | 0.060545 | 0.060545 | 0.0 | 11.22 Comm | 0.017473 | 0.017473 | 0.017473 | 0.0 | 3.24 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.08 Other | | 0.04364 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 Neighbor list builds = 114 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 : 140240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140240 -515.64746 -515.64746 -280.28459 655.26439 -703.38049 -792.73766 -515.64746 0 140300 -515.6498 -515.6498 26.796042 16.049674 32.567225 31.771227 -515.6498 0 140400 -515.64986 -515.64986 -0.62325969 -0.55017806 -1.0097831 -0.30981791 -515.64986 0 140500 -515.64987 -515.64987 -0.26744453 -0.27674666 -0.61016155 0.084574637 -515.64987 0 140600 -515.64987 -515.64987 -0.02009328 -0.038164386 -0.055191147 0.033075692 -515.64987 0 140667 -515.64987 -515.64987 0.024966728 0.017039842 0.0090913392 0.048769001 -515.64987 0 Loop time of 0.537968 on 1 procs for 427 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 = -515.647464955 -515.649865475 -515.649865475 Force two-norm initial, final = 1.00901 6.44604e-05 Force max component initial, final = 0.625225 3.84669e-05 Final line search alpha, max atom move = 1 3.84669e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42215 | 0.42215 | 0.42215 | 0.0 | 78.47 Neigh | 0.052806 | 0.052806 | 0.052806 | 0.0 | 9.82 Comm | 0.0173 | 0.0173 | 0.0173 | 0.0 | 3.22 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.09 Other | | 0.04517 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 140667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140667 -515.68273 -515.68273 -290.08296 544.06801 -717.44721 -696.86967 -515.68273 0 140700 -515.68454 -515.68454 107.32377 103.49826 111.01892 107.45413 -515.68454 0 140800 -515.68463 -515.68463 -0.40242545 0.25958237 2.8566744 -4.3235331 -515.68463 0 140900 -515.68463 -515.68463 5.2320905 5.4533565 4.8531616 5.3897533 -515.68463 0 141000 -515.68464 -515.68464 0.61863303 0.97705121 0.98256115 -0.10371326 -515.68464 0 141100 -515.68464 -515.68464 -0.013883401 -0.047650532 -0.044504185 0.050504516 -515.68464 0 141200 -515.68464 -515.68464 -0.00055447761 -0.0010014884 -0.00012820684 -0.00053373758 -515.68464 0 141300 -515.68464 -515.68464 -9.064376e-06 -6.7026558e-06 -9.5962768e-06 -1.0894195e-05 -515.68464 0 141400 -515.68464 -515.68464 1.5759306e-06 1.4181219e-06 1.2501863e-06 2.0594836e-06 -515.68464 0 141469 -515.68464 -515.68464 6.0407026e-10 -6.3738146e-10 1.1824898e-09 1.2671025e-09 -515.68464 0 Loop time of 0.892798 on 1 procs for 802 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 = -515.682734454 -515.684635107 -515.684635107 Force two-norm initial, final = 0.91935 4.31805e-12 Force max component initial, final = 0.565738 9.99215e-13 Final line search alpha, max atom move = 1 9.99215e-13 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7613 | 0.7613 | 0.7613 | 0.0 | 85.27 Neigh | 0.026257 | 0.026257 | 0.026257 | 0.0 | 2.94 Comm | 0.025489 | 0.025489 | 0.025489 | 0.0 | 2.85 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.09 Other | | 0.07879 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 141469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141469 -515.68493 -515.68493 -98.624377 536.04789 -653.49799 -178.42303 -515.68493 0 141500 -515.68589 -515.68589 37.658427 -23.831737 26.632533 110.17449 -515.68589 0 141600 -515.68599 -515.68599 2.2159741 1.3287385 1.5509162 3.7682675 -515.68599 0 141700 -515.68603 -515.68603 -1.1251084 1.997385 -0.48450542 -4.8882047 -515.68603 0 141800 -515.68603 -515.68603 0.2945258 0.79880204 0.17860654 -0.093831188 -515.68603 0 141900 -515.68603 -515.68603 0.004144858 0.0025866643 0.0067037829 0.0031441267 -515.68603 0 142000 -515.68603 -515.68603 0.0056627519 0.0060254357 0.012114864 -0.0011520436 -515.68603 0 142100 -515.68603 -515.68603 0.00027602049 0.0002614137 0.00051939327 4.7254504e-05 -515.68603 0 Loop time of 0.768008 on 1 procs for 631 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 = -515.684926114 -515.686029398 -515.686029398 Force two-norm initial, final = 0.696238 5.3084e-07 Force max component initial, final = 0.515212 4.09575e-07 Final line search alpha, max atom move = 1 4.09575e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61347 | 0.61347 | 0.61347 | 0.0 | 79.88 Neigh | 0.065998 | 0.065998 | 0.065998 | 0.0 | 8.59 Comm | 0.023851 | 0.023851 | 0.023851 | 0.0 | 3.11 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.08 Other | | 0.06392 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 Neighbor list builds = 120 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 : 142100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142100 -515.63835 -515.63835 343.20224 710.76271 -510.02469 828.8687 -515.63835 0 142200 -515.64142 -515.64142 1.0967738 -15.648293 34.109036 -15.170422 -515.64142 0 142300 -515.64147 -515.64147 -1.1504323 -3.1337827 -6.9272945 6.6097802 -515.64147 0 142400 -515.64148 -515.64148 1.622441 0.98083665 0.6248301 3.2616563 -515.64148 0 142500 -515.64148 -515.64148 0.70720987 -0.44937727 1.2111616 1.3598453 -515.64148 0 142600 -515.64148 -515.64148 1.2672288 -0.43427231 2.0813991 2.1545598 -515.64148 0 142700 -515.64148 -515.64148 0.13509299 0.032019934 0.17877873 0.1944803 -515.64148 0 142800 -515.64148 -515.64148 0.50687667 0.95456363 0.3001623 0.26590408 -515.64148 0 142900 -515.64148 -515.64148 0.0019356827 0.0050888138 0.0020376704 -0.001319436 -515.64148 0 143000 -515.64148 -515.64148 1.1158443e-05 0.00015641759 1.6083787e-05 -0.00013902605 -515.64148 0 143095 -515.64148 -515.64148 -4.1674774e-06 1.4533338e-07 -4.6795561e-06 -7.9682094e-06 -515.64148 0 Loop time of 1.12728 on 1 procs for 995 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 = -515.638354213 -515.641476137 -515.641476137 Force two-norm initial, final = 0.99026 7.29492e-09 Force max component initial, final = 0.653424 6.28123e-09 Final line search alpha, max atom move = 1 6.28123e-09 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95149 | 0.95149 | 0.95149 | 0.0 | 84.41 Neigh | 0.042756 | 0.042756 | 0.042756 | 0.0 | 3.79 Comm | 0.033068 | 0.033068 | 0.033068 | 0.0 | 2.93 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.09 Other | | 0.09878 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 143095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143095 -515.54396 -515.54396 699.33842 777.55691 -359.47041 1679.9288 -515.54396 0 143100 -515.54978 -515.54978 -464.45279 -128.38223 -608.75073 -656.22542 -515.54978 0 143200 -515.55205 -515.55205 -23.202558 -33.526338 -16.094393 -19.986943 -515.55205 0 143300 -515.55207 -515.55207 0.54627423 2.3545922 -0.091277555 -0.62449196 -515.55207 0 143400 -515.55207 -515.55207 0.78740776 0.50694559 0.94495317 0.91032453 -515.55207 0 143500 -515.55207 -515.55207 0.00091781148 0.027582051 -0.017923573 -0.0069050437 -515.55207 0 143600 -515.55207 -515.55207 -0.00010899477 -8.3103369e-05 -8.2821022e-05 -0.00016105992 -515.55207 0 143700 -515.55207 -515.55207 -1.779577e-05 -1.9114163e-05 -1.6847928e-05 -1.742522e-05 -515.55207 0 143767 -515.55207 -515.55207 -4.3361388e-09 4.9548786e-08 2.5502449e-08 -8.8059651e-08 -515.55207 0 Loop time of 0.783831 on 1 procs for 672 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 = -515.543960946 -515.552074664 -515.552074664 Force two-norm initial, final = 1.56094 3.71563e-10 Force max component initial, final = 1.32458 9.2174e-11 Final line search alpha, max atom move = 1 9.2174e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63734 | 0.63734 | 0.63734 | 0.0 | 81.31 Neigh | 0.056333 | 0.056333 | 0.056333 | 0.0 | 7.19 Comm | 0.023725 | 0.023725 | 0.023725 | 0.0 | 3.03 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.08 Other | | 0.0656 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 Neighbor list builds = 104 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 : 143767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143767 -515.41725 -515.41725 843.92387 672.96824 -262.01687 2120.8203 -515.41725 0 143800 -515.42856 -515.42856 224.83494 381.79162 -196.71873 489.43193 -515.42856 0 143900 -515.42904 -515.42904 -3.3536525 -12.001911 6.4360325 -4.4950794 -515.42904 0 144000 -515.42905 -515.42905 -1.546025 -2.3801909 0.083074823 -2.3409588 -515.42905 0 144100 -515.42905 -515.42905 0.013000115 -1.363227 -0.30323903 1.7054664 -515.42905 0 144200 -515.42905 -515.42905 0.8025288 0.60280084 0.67919894 1.1255866 -515.42905 0 144300 -515.42905 -515.42905 0.0077558046 -0.011798309 0.050490243 -0.01542452 -515.42905 0 144400 -515.42905 -515.42905 0.00018463622 -0.0012040384 0.00055342325 0.0012045238 -515.42905 0 144500 -515.42905 -515.42905 -0.00017247887 -0.00026655153 -4.3818161e-05 -0.00020706693 -515.42905 0 144600 -515.42905 -515.42905 9.1386648e-09 5.3900862e-09 -1.3766397e-08 3.5792306e-08 -515.42905 0 144609 -515.42905 -515.42905 1.2355947e-07 -8.906834e-08 2.4959358e-07 2.1015317e-07 -515.42905 0 Loop time of 0.973679 on 1 procs for 842 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 = -515.417254848 -515.429048284 -515.429048284 Force two-norm initial, final = 1.8657 2.68059e-10 Force max component initial, final = 1.67282 1.9698e-10 Final line search alpha, max atom move = 1 1.9698e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.825 | 0.825 | 0.825 | 0.0 | 84.73 Neigh | 0.033441 | 0.033441 | 0.033441 | 0.0 | 3.43 Comm | 0.02806 | 0.02806 | 0.02806 | 0.0 | 2.88 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.09 Other | | 0.08611 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 144609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144609 -515.26848 -515.26848 807.33083 402.28483 -222.83528 2242.5429 -515.26848 0 144700 -515.28112 -515.28112 59.359687 66.977677 48.052014 63.049369 -515.28112 0 144800 -515.28124 -515.28124 0.50570206 0.011301509 1.7146492 -0.20884453 -515.28124 0 144900 -515.28124 -515.28124 -0.36733012 0.016263398 -0.63274825 -0.48550552 -515.28124 0 145000 -515.28124 -515.28124 4.2403945e-05 0.0010146647 -0.00071871843 -0.00016873441 -515.28124 0 145100 -515.28124 -515.28124 -5.6130481e-06 -6.0810688e-06 -5.6261452e-06 -5.1319303e-06 -515.28124 0 145200 -515.28124 -515.28124 9.4032931e-09 -9.9384727e-08 1.1566748e-07 1.1927128e-08 -515.28124 0 145202 -515.28124 -515.28124 6.4929653e-09 3.1388892e-08 3.298016e-08 -4.4890156e-08 -515.28124 0 Loop time of 0.680537 on 1 procs for 593 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 = -515.268484626 -515.281242039 -515.281242039 Force two-norm initial, final = 1.91859 1.04741e-10 Force max component initial, final = 1.76955 3.54178e-11 Final line search alpha, max atom move = 1 3.54178e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56291 | 0.56291 | 0.56291 | 0.0 | 82.72 Neigh | 0.038198 | 0.038198 | 0.038198 | 0.0 | 5.61 Comm | 0.020415 | 0.020415 | 0.020415 | 0.0 | 3.00 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.09 Other | | 0.05828 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 145202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145202 -515.10286 -515.10286 692.15788 35.28512 -198.66371 2239.8522 -515.10286 0 145300 -515.11539 -515.11539 5.8014557 -0.49832372 -23.803148 41.705838 -515.11539 0 145400 -515.11546 -515.11546 -19.414798 -18.715542 -18.008518 -21.520332 -515.11546 0 145500 -515.11547 -515.11547 3.0422854 3.5896443 3.6766919 1.8605201 -515.11547 0 145600 -515.11548 -515.11548 -1.9822237 -2.4636307 0.084808989 -3.5678493 -515.11548 0 145700 -515.11548 -515.11548 0.23263299 -0.011380887 0.36140444 0.3478754 -515.11548 0 145800 -515.11548 -515.11548 0.026139506 0.024285594 0.022777473 0.031355452 -515.11548 0 145900 -515.11548 -515.11548 -0.02847821 -0.032330742 -0.034519263 -0.018584623 -515.11548 0 145994 -515.11548 -515.11548 -1.1631555e-06 -5.5224462e-07 -3.7320128e-06 7.9479105e-07 -515.11548 0 Loop time of 0.993557 on 1 procs for 792 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 = -515.10285647 -515.115475107 -515.115475107 Force two-norm initial, final = 1.89407 1.80262e-08 Force max component initial, final = 1.76806 4.29846e-09 Final line search alpha, max atom move = 1 4.29846e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74667 | 0.74667 | 0.74667 | 0.0 | 75.15 Neigh | 0.13412 | 0.13412 | 0.13412 | 0.0 | 13.50 Comm | 0.033376 | 0.033376 | 0.033376 | 0.0 | 3.36 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.08 Other | | 0.07848 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 Neighbor list builds = 260 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145994 -514.92716 -514.92716 561.90793 -349.72201 -161.88877 2197.3346 -514.92716 0 146000 -514.93702 -514.93702 14.648915 67.700643 15.50401 -39.257909 -514.93702 0 146100 -514.93933 -514.93933 0.79037365 9.1783846 -17.016938 10.209675 -514.93933 0 146200 -514.93934 -514.93934 -0.032796066 3.2404122 -3.0541574 -0.28464299 -514.93934 0 146300 -514.93934 -514.93934 0.37086814 2.5386217 -0.6977792 -0.72823805 -514.93934 0 146400 -514.93934 -514.93934 -0.4294752 -0.30776289 -0.61858616 -0.36207655 -514.93934 0 146435 -514.93934 -514.93934 0.0047241708 0.013915899 -0.0063210339 0.0065776472 -514.93934 0 Loop time of 0.497106 on 1 procs for 441 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 = -514.927159436 -514.939338269 -514.939338269 Force two-norm initial, final = 1.87931 2.94389e-05 Force max component initial, final = 1.73501 1.09933e-05 Final line search alpha, max atom move = 1 1.09933e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41545 | 0.41545 | 0.41545 | 0.0 | 83.57 Neigh | 0.022958 | 0.022958 | 0.022958 | 0.0 | 4.62 Comm | 0.014916 | 0.014916 | 0.014916 | 0.0 | 3.00 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.09 Other | | 0.0432 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 146435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146435 -514.75124 -514.75124 468.60852 -657.4341 -104.32649 2167.5862 -514.75124 0 146500 -514.76297 -514.76297 0.79141437 -111.08996 100.92861 12.535589 -514.76297 0 146600 -514.76305 -514.76305 3.7992876 4.3011814 2.828508 4.2681735 -514.76305 0 146700 -514.76305 -514.76305 -0.20623972 -0.95265848 0.39084514 -0.056905809 -514.76305 0 146800 -514.76305 -514.76305 -0.070371207 -0.13270347 -0.095862119 0.017451969 -514.76305 0 146900 -514.76305 -514.76305 0.016507776 0.0090996597 0.077622268 -0.0371986 -514.76305 0 147000 -514.76305 -514.76305 -8.0517765e-05 -0.0001453789 0.00011641299 -0.00021258739 -514.76305 0 147100 -514.76305 -514.76305 -3.4796298e-05 -3.4290785e-06 -5.0253805e-05 -5.070601e-05 -514.76305 0 147111 -514.76305 -514.76305 -2.9163594e-07 -2.4315204e-06 1.2093595e-06 3.4725308e-07 -514.76305 0 Loop time of 0.789222 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 = -514.751235156 -514.763050456 -514.763050456 Force two-norm initial, final = 1.9015 4.37818e-09 Force max component initial, final = 1.71193 1.92142e-09 Final line search alpha, max atom move = 1 1.92142e-09 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65265 | 0.65265 | 0.65265 | 0.0 | 82.70 Neigh | 0.043872 | 0.043872 | 0.043872 | 0.0 | 5.56 Comm | 0.023691 | 0.023691 | 0.023691 | 0.0 | 3.00 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.10 Other | | 0.06811 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 147111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147111 -514.58791 -514.58791 424.68474 -791.64467 -58.992252 2124.6911 -514.58791 0 147200 -514.59898 -514.59898 -13.437351 -19.39828 -67.270976 46.357204 -514.59898 0 147300 -514.59899 -514.59899 1.1672862 0.54370349 1.7287902 1.229365 -514.59899 0 147400 -514.59899 -514.59899 0.62839689 1.187601 0.20649159 0.49109812 -514.59899 0 147500 -514.59899 -514.59899 0.44392172 -0.065768918 1.0973332 0.30020087 -514.59899 0 147600 -514.59899 -514.59899 0.18409367 0.38185815 0.11479746 0.055625409 -514.59899 0 147700 -514.59899 -514.59899 0.013498547 0.025600865 0.0077732885 0.0071214875 -514.59899 0 147800 -514.59899 -514.59899 0.00082509415 0.00153135 0.00040799637 0.00053593604 -514.59899 0 147900 -514.59899 -514.59899 -1.0745917e-08 1.5966637e-07 1.0214631e-07 -2.9405044e-07 -514.59899 0 147953 -514.59899 -514.59899 4.8712073e-08 8.6128094e-08 6.6660027e-08 -6.6519016e-09 -514.59899 0 Loop time of 0.965495 on 1 procs for 842 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 = -514.587912815 -514.598993102 -514.598993102 Force two-norm initial, final = 1.89239 9.89942e-11 Force max component initial, final = 1.67844 6.80768e-11 Final line search alpha, max atom move = 1 6.80768e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80945 | 0.80945 | 0.80945 | 0.0 | 83.84 Neigh | 0.042365 | 0.042365 | 0.042365 | 0.0 | 4.39 Comm | 0.028358 | 0.028358 | 0.028358 | 0.0 | 2.94 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.09 Other | | 0.08432 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 147953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147953 -514.44696 -514.44696 401.40944 -720.16076 -60.835304 1985.2244 -514.44696 0 148000 -514.45608 -514.45608 139.91735 263.22517 -125.04255 281.56944 -514.45608 0 148100 -514.45631 -514.45631 4.1320309 5.4168258 2.7126342 4.2666327 -514.45631 0 148200 -514.45631 -514.45631 1.5526333 0.52421864 4.7269273 -0.5932461 -514.45631 0 148300 -514.45631 -514.45631 -0.087249648 -0.13950202 -0.035723792 -0.086523131 -514.45631 0 148400 -514.45631 -514.45631 0.012967735 0.031433806 0.0015994422 0.0058699569 -514.45631 0 148500 -514.45631 -514.45631 5.6085743e-05 2.3867877e-05 6.8300885e-05 7.6088467e-05 -514.45631 0 148600 -514.45631 -514.45631 2.863505e-07 3.6512668e-07 1.6324989e-07 3.3067494e-07 -514.45631 0 148680 -514.45631 -514.45631 1.248488e-07 2.6489669e-08 1.6777217e-07 1.8028455e-07 -514.45631 0 Loop time of 0.857759 on 1 procs for 727 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 = -514.446963745 -514.456314555 -514.456314555 Force two-norm initial, final = 1.75872 2.01655e-10 Force max component initial, final = 1.56865 1.42427e-10 Final line search alpha, max atom move = 1 1.42427e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71969 | 0.71969 | 0.71969 | 0.0 | 83.90 Neigh | 0.035919 | 0.035919 | 0.035919 | 0.0 | 4.19 Comm | 0.025337 | 0.025337 | 0.025337 | 0.0 | 2.95 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.09 Other | | 0.07589 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 148680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148680 -514.33082 -514.33082 398.65865 -493.55865 -71.286204 1760.8208 -514.33082 0 148700 -514.33755 -514.33755 -80.320375 -27.496059 -115.66524 -97.799824 -514.33755 0 148800 -514.33816 -514.33816 -5.9779991 -7.5919618 -2.8186967 -7.5233387 -514.33816 0 148900 -514.33816 -514.33816 0.081421656 0.078422181 0.051929373 0.11391341 -514.33816 0 149000 -514.33816 -514.33816 0.004166135 0.024473845 -0.017704166 0.0057287268 -514.33816 0 149100 -514.33816 -514.33816 -1.4455088e-06 -1.2524047e-06 -1.3258058e-06 -1.7583157e-06 -514.33816 0 149200 -514.33816 -514.33816 1.0461793e-08 2.1121771e-08 6.7228747e-10 9.5913197e-09 -514.33816 0 149248 -514.33816 -514.33816 -2.3954454e-09 -3.4711183e-09 -9.5489642e-09 5.8337465e-09 -514.33816 0 Loop time of 0.664304 on 1 procs for 568 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 = -514.330822564 -514.338162694 -514.338162694 Force two-norm initial, final = 1.52603 1.03549e-11 Force max component initial, final = 1.39168 7.54873e-12 Final line search alpha, max atom move = 1 7.54873e-12 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54882 | 0.54882 | 0.54882 | 0.0 | 82.62 Neigh | 0.03808 | 0.03808 | 0.03808 | 0.0 | 5.73 Comm | 0.019935 | 0.019935 | 0.019935 | 0.0 | 3.00 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.09 Other | | 0.05677 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 149248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149248 -514.23907 -514.23907 353.6274 -278.80243 -62.943375 1402.628 -514.23907 0 149300 -514.24406 -514.24406 15.507248 7.808118 7.4901931 31.223433 -514.24406 0 149400 -514.24417 -514.24417 0.023447996 2.9692308 0.084188539 -2.9830753 -514.24417 0 149500 -514.24417 -514.24417 -0.3697728 -0.61702911 -0.73117585 0.23888655 -514.24417 0 149600 -514.24417 -514.24417 -0.15477479 -0.12316197 -0.089280014 -0.25188237 -514.24417 0 149700 -514.24417 -514.24417 6.044097e-05 7.832207e-05 2.0558991e-06 0.00010094494 -514.24417 0 149800 -514.24417 -514.24417 7.0540606e-08 1.8417277e-06 -1.4223758e-07 -1.4878683e-06 -514.24417 0 149888 -514.24417 -514.24417 9.8224838e-09 5.2475186e-09 -1.8695014e-08 4.2914946e-08 -514.24417 0 Loop time of 0.744614 on 1 procs for 640 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 = -514.239071552 -514.244171974 -514.244171974 Force two-norm initial, final = 1.20318 3.73817e-11 Force max component initial, final = 1.10886 3.39248e-11 Final line search alpha, max atom move = 1 3.39248e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62444 | 0.62444 | 0.62444 | 0.0 | 83.86 Neigh | 0.031832 | 0.031832 | 0.031832 | 0.0 | 4.27 Comm | 0.021842 | 0.021842 | 0.021842 | 0.0 | 2.93 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.09 Other | | 0.0657 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 149888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149888 -514.16868 -514.16868 265.34406 -139.65868 -45.195739 980.8866 -514.16868 0 149900 -514.1712 -514.1712 -147.79927 -383.16414 -196.88143 136.64776 -514.1712 0 150000 -514.17147 -514.17147 -31.732818 -33.094573 -29.12912 -32.974762 -514.17147 0 150100 -514.17149 -514.17149 4.5457576 6.4537008 5.2123717 1.9712003 -514.17149 0 150200 -514.17149 -514.17149 3.856202 0.47099539 1.688786 9.4088246 -514.17149 0 150300 -514.17149 -514.17149 -0.77499632 -0.64348514 -0.4099366 -1.2715672 -514.17149 0 150400 -514.17149 -514.17149 0.49458409 0.074172593 0.46781445 0.94176523 -514.17149 0 150500 -514.17149 -514.17149 0.53742614 0.40235125 0.26365085 0.94627633 -514.17149 0 150600 -514.17149 -514.17149 -0.075793357 -0.045372949 -0.12374502 -0.058262106 -514.17149 0 150700 -514.17149 -514.17149 -0.018154124 -0.020884795 -0.023847967 -0.0097296114 -514.17149 0 150719 -514.17149 -514.17149 0.13640277 0.10644545 0.15387759 0.14888528 -514.17149 0 Loop time of 0.976571 on 1 procs for 831 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 = -514.168675087 -514.17149116 -514.17149116 Force two-norm initial, final = 0.844351 0.000190108 Force max component initial, final = 0.775626 0.000121696 Final line search alpha, max atom move = 1 0.000121696 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78939 | 0.78939 | 0.78939 | 0.0 | 80.83 Neigh | 0.073537 | 0.073537 | 0.073537 | 0.0 | 7.53 Comm | 0.030107 | 0.030107 | 0.030107 | 0.0 | 3.08 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.09 Other | | 0.08253 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 148 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150719 -514.116 -514.116 189.17422 -36.579379 -16.756215 620.85826 -514.116 0 150800 -514.11728 -514.11728 0.84431824 2.4494189 -1.2072868 1.2908226 -514.11728 0 150900 -514.11728 -514.11728 -0.12857414 -0.36493505 -0.26735507 0.24656772 -514.11728 0 151000 -514.11728 -514.11728 0.17959644 0.25709629 0.072632255 0.20906079 -514.11728 0 151017 -514.11728 -514.11728 -0.0029523729 0.012788271 -0.0063119852 -0.015333404 -514.11728 0 Loop time of 0.346705 on 1 procs for 298 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 = -514.116000935 -514.117281926 -514.117281926 Force two-norm initial, final = 0.538402 1.81125e-05 Force max component initial, final = 0.491018 1.21269e-05 Final line search alpha, max atom move = 1 1.21269e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27815 | 0.27815 | 0.27815 | 0.0 | 80.23 Neigh | 0.028452 | 0.028452 | 0.028452 | 0.0 | 8.21 Comm | 0.01074 | 0.01074 | 0.01074 | 0.0 | 3.10 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.02 Modify | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.09 Other | | 0.029 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 151017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151017 -514.08143 -514.08143 145.82585 31.555971 4.5788693 401.34271 -514.08143 0 151100 -514.08198 -514.08198 0.94064549 3.7379362 -0.10058957 -0.81541013 -514.08198 0 151200 -514.08198 -514.08198 -0.049092273 0.68264266 0.049455235 -0.87937472 -514.08198 0 151300 -514.08198 -514.08198 0.032781037 -0.039876674 0.03673373 0.10148606 -514.08198 0 151400 -514.08198 -514.08198 -0.0014406685 0.00024654164 -0.0032009388 -0.0013676084 -514.08198 0 151500 -514.08198 -514.08198 -2.9371467e-08 -2.7452409e-07 -2.3902274e-08 2.1031197e-07 -514.08198 0 151519 -514.08198 -514.08198 5.5681805e-10 -1.9670622e-09 5.5837134e-09 -1.946197e-09 -514.08198 0 Loop time of 0.556259 on 1 procs for 502 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 = -514.081429988 -514.081977907 -514.081977907 Force two-norm initial, final = 0.348983 1.01328e-11 Force max component initial, final = 0.317447 4.41688e-12 Final line search alpha, max atom move = 1 4.41688e-12 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46886 | 0.46886 | 0.46886 | 0.0 | 84.29 Neigh | 0.020863 | 0.020863 | 0.020863 | 0.0 | 3.75 Comm | 0.016462 | 0.016462 | 0.016462 | 0.0 | 2.96 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.09 Other | | 0.04949 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 151519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151519 -514.06722 -514.06722 80.808022 29.635427 9.8936746 202.89496 -514.06722 0 151600 -514.06735 -514.06735 -0.10952052 -1.5758529 -1.1323866 2.3796779 -514.06735 0 151700 -514.06735 -514.06735 -1.7258758 -0.98679727 -2.4078002 -1.78303 -514.06735 0 151800 -514.06735 -514.06735 -0.24028233 -0.37714097 -0.29103178 -0.052674252 -514.06735 0 151900 -514.06735 -514.06735 -0.00033031487 0.0049421194 -0.0010313436 -0.0049017204 -514.06735 0 152000 -514.06735 -514.06735 6.8153968e-05 1.3575295e-05 6.0935187e-06 0.00018479309 -514.06735 0 152100 -514.06735 -514.06735 1.9265443e-06 -1.6968609e-05 -1.0660259e-05 3.3408501e-05 -514.06735 0 152197 -514.06735 -514.06735 2.0295825e-07 -1.4659948e-07 2.2682941e-07 5.2864482e-07 -514.06735 0 Loop time of 0.721383 on 1 procs for 678 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 = -514.067222014 -514.067354805 -514.067354805 Force two-norm initial, final = 0.176608 4.71141e-10 Force max component initial, final = 0.160496 4.18182e-10 Final line search alpha, max atom move = 1 4.18182e-10 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62486 | 0.62486 | 0.62486 | 0.0 | 86.62 Neigh | 0.0094306 | 0.0094306 | 0.0094306 | 0.0 | 1.31 Comm | 0.020614 | 0.020614 | 0.020614 | 0.0 | 2.86 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.09 Other | | 0.06569 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 Neighbor list builds = 20 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 : 152197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152197 -514.07444 -514.07444 10.965391 17.908998 12.386583 2.6005928 -514.07444 0 152200 -514.07449 -514.07449 28.899722 47.724445 70.787746 -31.813027 -514.07449 0 152300 -514.0745 -514.0745 -0.084902026 -0.23624154 -0.0072135245 -0.01125101 -514.0745 0 152400 -514.0745 -514.0745 -0.0336925 -0.021529811 -0.0183971 -0.061150591 -514.0745 0 152500 -514.0745 -514.0745 -0.00049963785 -0.0004212548 -0.001059004 -1.8654717e-05 -514.0745 0 152600 -514.0745 -514.0745 -6.5879509e-07 -4.4222932e-08 -1.3783049e-06 -5.538574e-07 -514.0745 0 152696 -514.0745 -514.0745 2.1123007e-07 2.7304825e-07 9.4461836e-08 2.6618014e-07 -514.0745 0 Loop time of 0.547756 on 1 procs for 499 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 = -514.074442942 -514.074495895 -514.074495895 Force two-norm initial, final = 0.0514358 3.12522e-10 Force max component initial, final = 0.0224883 2.16e-10 Final line search alpha, max atom move = 1 2.16e-10 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47733 | 0.47733 | 0.47733 | 0.0 | 87.14 Neigh | 0.0038273 | 0.0038273 | 0.0038273 | 0.0 | 0.70 Comm | 0.015368 | 0.015368 | 0.015368 | 0.0 | 2.81 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.09 Other | | 0.05061 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 152696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152696 -514.10276 -514.10276 -87.537382 -29.470647 12.385736 -245.52723 -514.10276 0 152700 -514.10306 -514.10306 -121.80352 -33.842725 -128.2833 -203.28452 -514.10306 0 152800 -514.10312 -514.10312 4.5285408 5.7991517 2.1558822 5.6305885 -514.10312 0 152900 -514.10312 -514.10312 -1.5015624 -3.345266 -0.23424995 -0.92517133 -514.10312 0 153000 -514.10312 -514.10312 0.27678443 0.82385862 0.55412357 -0.54762892 -514.10312 0 153100 -514.10312 -514.10312 -0.22589493 -0.38408392 0.037186732 -0.33078761 -514.10312 0 153200 -514.10312 -514.10312 0.00028985834 -0.0029886589 0.0025621716 0.0012960622 -514.10312 0 153300 -514.10312 -514.10312 -5.2473373e-07 -1.6903448e-06 -1.5433936e-05 1.555008e-05 -514.10312 0 153400 -514.10312 -514.10312 1.7417258e-06 1.2247275e-05 -1.2144541e-05 5.1224442e-06 -514.10312 0 153424 -514.10312 -514.10312 -1.3134012e-08 5.5391719e-07 2.5313213e-07 -8.4645136e-07 -514.10312 0 Loop time of 0.821369 on 1 procs for 728 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 = -514.102763338 -514.10312204 -514.10312204 Force two-norm initial, final = 0.227418 1.47546e-09 Force max component initial, final = 0.19423 6.69586e-10 Final line search alpha, max atom move = 1 6.69586e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70551 | 0.70551 | 0.70551 | 0.0 | 85.89 Neigh | 0.016623 | 0.016623 | 0.016623 | 0.0 | 2.02 Comm | 0.023641 | 0.023641 | 0.023641 | 0.0 | 2.88 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.09 Other | | 0.07466 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 153424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153424 -514.15079 -514.15079 -167.6514 -20.955629 25.280574 -507.27915 -514.15079 0 153500 -514.15178 -514.15178 0.71955284 6.039059 28.308276 -32.188676 -514.15178 0 153600 -514.1518 -514.1518 3.6010119 0.79783317 -0.070824098 10.076027 -514.1518 0 153700 -514.1518 -514.1518 -2.291798 -3.3707291 -3.0575449 -0.44712007 -514.1518 0 153800 -514.1518 -514.1518 -0.55458867 -2.3936824 -1.0083743 1.7382908 -514.1518 0 153900 -514.1518 -514.1518 0.012012681 -0.058242394 0.055131794 0.039148641 -514.1518 0 154000 -514.1518 -514.1518 2.4228682e-05 8.8087561e-05 -9.664583e-06 -5.7369311e-06 -514.1518 0 154100 -514.1518 -514.1518 1.6935824e-06 6.9727499e-06 -7.7856632e-06 5.8936606e-06 -514.1518 0 154183 -514.1518 -514.1518 3.1998301e-08 2.2988794e-08 3.0134877e-08 4.2871232e-08 -514.1518 0 Loop time of 0.89926 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 = -514.150786037 -514.151802301 -514.151802301 Force two-norm initial, final = 0.443298 7.65786e-11 Force max component initial, final = 0.401269 3.39113e-11 Final line search alpha, max atom move = 1 3.39113e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71206 | 0.71206 | 0.71206 | 0.0 | 79.18 Neigh | 0.083676 | 0.083676 | 0.083676 | 0.0 | 9.31 Comm | 0.028433 | 0.028433 | 0.028433 | 0.0 | 3.16 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.09 Other | | 0.07417 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 162 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154183 -514.21703 -514.21703 -231.97311 67.803945 55.416678 -819.13997 -514.21703 0 154200 -514.21909 -514.21909 15.317715 -43.236642 -25.016474 114.20626 -514.21909 0 154300 -514.21928 -514.21928 -0.60388154 -0.54153452 -3.9072781 2.637168 -514.21928 0 154400 -514.21928 -514.21928 -2.3792925 -3.6224803 -1.6233198 -1.8920775 -514.21928 0 154500 -514.21928 -514.21928 -1.0665173 -1.8438025 0.55670987 -1.9124594 -514.21928 0 154600 -514.21928 -514.21928 -0.096174563 0.037990572 -0.10762941 -0.21888485 -514.21928 0 154700 -514.21928 -514.21928 -0.071501406 -0.40640604 -0.13170086 0.32360269 -514.21928 0 154800 -514.21928 -514.21928 -0.047151235 -0.025122595 -0.046397734 -0.069933377 -514.21928 0 154900 -514.21928 -514.21928 -0.00034001519 0.00046020094 0.00057612118 -0.0020563677 -514.21928 0 155000 -514.21928 -514.21928 -0.0005140152 -0.00034074581 -0.00059061315 -0.00061068664 -514.21928 0 155039 -514.21928 -514.21928 2.3948587e-05 2.3239613e-05 2.2405151e-05 2.6200996e-05 -514.21928 0 Loop time of 0.964857 on 1 procs for 856 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 = -514.217025695 -514.219280547 -514.219280547 Force two-norm initial, final = 0.70286 4.39661e-08 Force max component initial, final = 0.647883 2.07233e-08 Final line search alpha, max atom move = 1 2.07233e-08 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80865 | 0.80865 | 0.80865 | 0.0 | 83.81 Neigh | 0.041019 | 0.041019 | 0.041019 | 0.0 | 4.25 Comm | 0.028727 | 0.028727 | 0.028727 | 0.0 | 2.98 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.09 Other | | 0.08542 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 155039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155039 -514.30243 -514.30243 -305.13262 199.71176 78.330023 -1193.4396 -514.30243 0 155100 -514.30666 -514.30666 -1.0453869 21.691827 10.281438 -35.109425 -514.30666 0 155200 -514.30676 -514.30676 2.5662357 4.0791161 0.95572044 2.6638705 -514.30676 0 155300 -514.30676 -514.30676 -0.099545851 -0.1716438 -0.070281433 -0.056712323 -514.30676 0 155400 -514.30676 -514.30676 1.711575e-05 3.3891301e-06 0.00098755732 -0.0009395992 -514.30676 0 155500 -514.30676 -514.30676 -0.00019428603 -9.5956654e-05 -0.00026343019 -0.00022347126 -514.30676 0 155600 -514.30676 -514.30676 3.2530074e-11 -1.2290782e-08 -3.3971183e-09 1.578549e-08 -514.30676 0 155641 -514.30676 -514.30676 5.0360091e-09 2.4265665e-09 1.0212114e-09 1.1660249e-08 -514.30676 0 Loop time of 0.697537 on 1 procs for 602 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 = -514.302430841 -514.306763211 -514.306763211 Force two-norm initial, final = 1.02064 2.75314e-11 Force max component initial, final = 0.94377 9.22133e-12 Final line search alpha, max atom move = 1 9.22133e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55532 | 0.55532 | 0.55532 | 0.0 | 79.61 Neigh | 0.061441 | 0.061441 | 0.061441 | 0.0 | 8.81 Comm | 0.022102 | 0.022102 | 0.022102 | 0.0 | 3.17 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.09 Other | | 0.05794 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 122 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 : 155641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155641 -514.41061 -514.41061 -326.79519 423.9806 101.76415 -1506.1303 -514.41061 0 155700 -514.41683 -514.41683 0.50522504 -8.0101133 49.871103 -40.345314 -514.41683 0 155800 -514.41701 -514.41701 0.2077492 0.076904763 -0.89364929 1.4399921 -514.41701 0 155900 -514.41701 -514.41701 0.45890801 1.3844364 -1.4779752 1.4702629 -514.41701 0 156000 -514.41701 -514.41701 0.023257248 0.060815623 0.020253686 -0.011297564 -514.41701 0 156073 -514.41701 -514.41701 0.041139832 0.050938902 0.036668868 0.035811726 -514.41701 0 Loop time of 0.533152 on 1 procs for 432 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 = -514.410612711 -514.417011413 -514.417011413 Force two-norm initial, final = 1.30766 5.77504e-05 Force max component initial, final = 1.19077 4.02565e-05 Final line search alpha, max atom move = 1 4.02565e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41953 | 0.41953 | 0.41953 | 0.0 | 78.69 Neigh | 0.051169 | 0.051169 | 0.051169 | 0.0 | 9.60 Comm | 0.017076 | 0.017076 | 0.017076 | 0.0 | 3.20 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.08 Other | | 0.04483 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 91 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 : 156073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156073 -514.54354 -514.54354 -335.74679 651.02955 105.4854 -1763.7553 -514.54354 0 156100 -514.55158 -514.55158 -79.961159 166.62847 -93.761603 -312.75035 -514.55158 0 156200 -514.55212 -514.55212 -5.3899985 -13.952898 10.933644 -13.150741 -514.55212 0 156300 -514.55213 -514.55213 0.71380125 1.4746845 0.12320935 0.54350987 -514.55213 0 156400 -514.55213 -514.55213 0.036473538 0.015587164 0.071423344 0.022410104 -514.55213 0 156500 -514.55213 -514.55213 0.00057853075 0.0040339177 -0.0013099204 -0.0009884051 -514.55213 0 156600 -514.55213 -514.55213 4.0439021e-05 3.5657028e-05 5.2223906e-05 3.343613e-05 -514.55213 0 156669 -514.55213 -514.55213 -8.2812117e-06 -6.9107648e-06 -1.0810272e-06 -1.6851843e-05 -514.55213 0 Loop time of 0.671468 on 1 procs for 596 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 = -514.543542389 -514.552132284 -514.552132284 Force two-norm initial, final = 1.56194 1.49434e-08 Force max component initial, final = 1.39408 1.33222e-08 Final line search alpha, max atom move = 1 1.33222e-08 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54786 | 0.54786 | 0.54786 | 0.0 | 81.59 Neigh | 0.044663 | 0.044663 | 0.044663 | 0.0 | 6.65 Comm | 0.020686 | 0.020686 | 0.020686 | 0.0 | 3.08 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.09 Other | | 0.05755 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 156669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156669 -514.7018 -514.7018 -416.77669 713.91365 78.064569 -2042.3083 -514.7018 0 156700 -514.71215 -514.71215 56.626392 54.819184 -157.34031 272.40031 -514.71215 0 156800 -514.71301 -514.71301 -11.765297 6.2340439 -31.808207 -9.7217281 -514.71301 0 156900 -514.71301 -514.71301 7.2002655 5.4350958 13.292424 2.8732769 -514.71301 0 157000 -514.71302 -514.71302 -0.28739884 -1.3033447 -0.4231704 0.86431859 -514.71302 0 157100 -514.71302 -514.71302 -0.61777278 -0.79059439 0.020307215 -1.0830312 -514.71302 0 157200 -514.71302 -514.71302 -0.1186261 -0.033844845 -0.1370702 -0.18496326 -514.71302 0 157300 -514.71302 -514.71302 -0.041884839 -0.10895101 -0.0035352642 -0.01316824 -514.71302 0 157354 -514.71302 -514.71302 -0.017530677 -0.017751673 -0.032847666 -0.0019926925 -514.71302 0 Loop time of 0.802286 on 1 procs for 685 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 = -514.701797328 -514.713016009 -514.713016009 Force two-norm initial, final = 1.79358 6.35284e-05 Force max component initial, final = 1.6138 2.59498e-05 Final line search alpha, max atom move = 1 2.59498e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65571 | 0.65571 | 0.65571 | 0.0 | 81.73 Neigh | 0.051556 | 0.051556 | 0.051556 | 0.0 | 6.43 Comm | 0.024613 | 0.024613 | 0.024613 | 0.0 | 3.07 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.08 Other | | 0.06956 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 102 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 : 157354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157354 -514.88262 -514.88262 -491.07237 625.66015 91.839041 -2190.7163 -514.88262 0 157400 -514.89497 -514.89497 6.3652894 17.492102 -7.0624062 8.666172 -514.89497 0 157500 -514.89537 -514.89537 0.48740155 -0.52503283 3.3136922 -1.3264547 -514.89537 0 157600 -514.89537 -514.89537 -2.5771476 0.32245517 1.2196279 -9.273526 -514.89537 0 157700 -514.89537 -514.89537 1.0260352 1.6389849 0.85731604 0.58180467 -514.89537 0 157800 -514.89537 -514.89537 -0.81658114 -1.8908912 0.9581632 -1.5170154 -514.89537 0 157900 -514.89537 -514.89537 -0.19930331 -0.44864694 0.24122784 -0.39049084 -514.89537 0 158000 -514.89537 -514.89537 -0.26783253 -0.4438502 0.20073254 -0.56037994 -514.89537 0 158100 -514.89537 -514.89537 0.006531553 0.027428764 -0.017579625 0.0097455194 -514.89537 0 158200 -514.89537 -514.89537 0.00072143641 0.0015021197 0.00093457541 -0.00027238585 -514.89537 0 158300 -514.89537 -514.89537 -2.8394987e-06 2.7925778e-05 -7.2008159e-06 -2.9243458e-05 -514.89537 0 158305 -514.89537 -514.89537 4.6145772e-06 4.1022907e-06 -1.1432808e-06 1.0884722e-05 -514.89537 0 Loop time of 1.0368 on 1 procs for 951 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 = -514.882619937 -514.895369317 -514.895369317 Force two-norm initial, final = 1.89379 1.08913e-08 Force max component initial, final = 1.73051 8.60024e-09 Final line search alpha, max atom move = 1 8.60024e-09 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88112 | 0.88112 | 0.88112 | 0.0 | 84.98 Neigh | 0.031638 | 0.031638 | 0.031638 | 0.0 | 3.05 Comm | 0.030223 | 0.030223 | 0.030223 | 0.0 | 2.92 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.09 Other | | 0.09263 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 158305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158305 -515.07616 -515.07616 -554.00263 413.82997 151.98771 -2227.8256 -515.07616 0 158400 -515.0893 -515.0893 -34.142451 -29.479974 -40.867547 -32.079832 -515.0893 0 158500 -515.08931 -515.08931 -0.17140302 -3.01819 -2.6128544 5.1168354 -515.08931 0 158600 -515.08931 -515.08931 -0.25202714 0.48603411 -0.72380457 -0.51831095 -515.08931 0 158685 -515.08931 -515.08931 -0.075989766 -0.04263809 -0.10244146 -0.082889745 -515.08931 0 Loop time of 0.483028 on 1 procs for 380 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 = -515.076159534 -515.089314154 -515.089314154 Force two-norm initial, final = 1.89279 0.000123454 Force max component initial, final = 1.75926 8.08728e-05 Final line search alpha, max atom move = 1 8.08728e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38129 | 0.38129 | 0.38129 | 0.0 | 78.94 Neigh | 0.045006 | 0.045006 | 0.045006 | 0.0 | 9.32 Comm | 0.015412 | 0.015412 | 0.015412 | 0.0 | 3.19 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.09 Other | | 0.04083 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 158685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158685 -515.27019 -515.27019 -602.8161 133.19939 216.4502 -2158.0979 -515.27019 0 158700 -515.28188 -515.28188 73.379816 4.9402928 122.38601 92.813143 -515.28188 0 158800 -515.28299 -515.28299 2.5664002 -24.056734 15.540122 16.215813 -515.28299 0 158900 -515.28301 -515.28301 -0.26489042 1.5869762 -3.6781633 1.2965158 -515.28301 0 159000 -515.28301 -515.28301 -0.87424569 -4.4254661 -3.6624967 5.4652257 -515.28301 0 159100 -515.28302 -515.28302 -1.4963564 -0.67411556 -3.1636671 -0.65128651 -515.28302 0 159200 -515.28302 -515.28302 -0.18757078 0.27702346 -0.096856091 -0.74287971 -515.28302 0 159300 -515.28302 -515.28302 0.037739135 0.14713871 0.099192618 -0.13311392 -515.28302 0 159388 -515.28302 -515.28302 -0.0028283405 0.044146443 -0.043279053 -0.0093524115 -515.28302 0 Loop time of 0.818457 on 1 procs for 703 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 = -515.270186737 -515.283015781 -515.283015781 Force two-norm initial, final = 1.82012 6.20931e-05 Force max component initial, final = 1.70367 3.48337e-05 Final line search alpha, max atom move = 1 3.48337e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67066 | 0.67066 | 0.67066 | 0.0 | 81.94 Neigh | 0.051482 | 0.051482 | 0.051482 | 0.0 | 6.29 Comm | 0.024888 | 0.024888 | 0.024888 | 0.0 | 3.04 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.09 Other | | 0.07055 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 102 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 : 159388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159388 -515.453 -515.453 -636.6878 -148.564 260.35231 -2021.8517 -515.453 0 159400 -515.46371 -515.46371 158.46159 260.12558 124.69389 90.565314 -515.46371 0 159500 -515.46497 -515.46497 6.2568838 22.658025 21.241223 -25.128597 -515.46497 0 159600 -515.46498 -515.46498 6.3083855 5.0672237 8.1239128 5.7340199 -515.46498 0 159700 -515.46498 -515.46498 -2.643968 -0.59560004 1.1149159 -8.4512199 -515.46498 0 159800 -515.46498 -515.46498 0.49661821 0.19314124 0.69367949 0.60303389 -515.46498 0 159900 -515.46498 -515.46498 0.06159774 0.019904094 0.24280031 -0.077911183 -515.46498 0 160000 -515.46498 -515.46498 0.035582979 -0.0025001991 0.083207339 0.026041797 -515.46498 0 160100 -515.46498 -515.46498 9.9908578e-05 6.288169e-05 0.00013211222 0.00010473182 -515.46498 0 160200 -515.46498 -515.46498 1.5743746e-07 -2.1144767e-07 7.2585758e-07 -4.2097518e-08 -515.46498 0 160243 -515.46498 -515.46498 -9.8994019e-09 2.779146e-08 -8.6230011e-08 2.8740345e-08 -515.46498 0 Loop time of 0.979395 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 = -515.453001366 -515.464981671 -515.464981671 Force two-norm initial, final = 1.71805 7.72805e-11 Force max component initial, final = 1.59563 6.80257e-11 Final line search alpha, max atom move = 1 6.80257e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80625 | 0.80625 | 0.80625 | 0.0 | 82.32 Neigh | 0.056898 | 0.056898 | 0.056898 | 0.0 | 5.81 Comm | 0.029567 | 0.029567 | 0.029567 | 0.0 | 3.02 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.09 Other | | 0.08562 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 160243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160243 -515.61337 -515.61337 -608.25585 -360.97402 304.72335 -1768.5169 -515.61337 0 160300 -515.62336 -515.62336 -7.6017232 8.4108108 -39.182311 7.9663308 -515.62336 0 160400 -515.62348 -515.62348 2.4852521 1.2440642 3.5798913 2.6318009 -515.62348 0 160500 -515.62348 -515.62348 0.28930284 0.30622927 0.60742885 -0.0457496 -515.62348 0 160600 -515.62348 -515.62348 0.022044653 -0.041592201 0.13695793 -0.029231766 -515.62348 0 160659 -515.62348 -515.62348 -0.010567247 0.020016315 0.0060050807 -0.057723138 -515.62348 0 Loop time of 0.516973 on 1 procs for 416 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 = -515.613368513 -515.623483589 -515.623483589 Force two-norm initial, final = 1.54267 5.8061e-05 Force max component initial, final = 1.39529 4.55482e-05 Final line search alpha, max atom move = 1 4.55482e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41206 | 0.41206 | 0.41206 | 0.0 | 79.71 Neigh | 0.043808 | 0.043808 | 0.043808 | 0.0 | 8.47 Comm | 0.01663 | 0.01663 | 0.01663 | 0.0 | 3.22 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.08 Other | | 0.04395 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 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 : 160659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160659 -515.73856 -515.73856 -486.19405 -461.73733 376.51297 -1373.3578 -515.73856 0 160700 -515.74536 -515.74536 1.7090735 2.4089422 -13.708561 16.426839 -515.74536 0 160800 -515.74556 -515.74556 -14.839664 -25.031484 -14.910949 -4.5765585 -515.74556 0 160900 -515.74556 -515.74556 -1.2148216 4.3817651 -5.6363271 -2.3899029 -515.74556 0 161000 -515.74556 -515.74556 0.011395207 0.062178266 -0.089232299 0.061239655 -515.74556 0 161100 -515.74556 -515.74556 0.0037413759 0.0046373712 0.005089577 0.0014971794 -515.74556 0 161128 -515.74556 -515.74556 0.0021731946 0.0013660245 0.0010845027 0.0040690566 -515.74556 0 Loop time of 0.561232 on 1 procs for 469 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 = -515.738556887 -515.745564453 -515.745564453 Force two-norm initial, final = 1.26382 7.84369e-06 Force max component initial, final = 1.08324 3.20989e-06 Final line search alpha, max atom move = 1 3.20989e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44186 | 0.44186 | 0.44186 | 0.0 | 78.73 Neigh | 0.054261 | 0.054261 | 0.054261 | 0.0 | 9.67 Comm | 0.018063 | 0.018063 | 0.018063 | 0.0 | 3.22 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.08 Other | | 0.04646 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20162 ave 20162 max 20162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20162 Ave neighs/atom = 173.81 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 : 161128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161128 -515.81472 -515.81472 -207.58278 -438.82963 505.18119 -689.0999 -515.81472 0 161200 -515.81762 -515.81762 22.082779 37.21828 -19.643377 48.673433 -515.81762 0 161300 -515.81766 -515.81766 -6.2723537 -5.8337881 -2.9485085 -10.034765 -515.81766 0 161400 -515.81767 -515.81767 -2.1516589 -1.5297734 -3.174527 -1.7506764 -515.81767 0 161500 -515.81767 -515.81767 0.021753865 0.020567747 0.01208178 0.032612068 -515.81767 0 161600 -515.81767 -515.81767 -3.5612557e-06 -5.387559e-05 6.324283e-05 -2.0051007e-05 -515.81767 0 161700 -515.81767 -515.81767 -3.5093441e-06 -1.3918886e-06 1.0767673e-06 -1.0212911e-05 -515.81767 0 161785 -515.81767 -515.81767 4.2458683e-08 8.218103e-08 4.7746563e-08 -2.5515453e-09 -515.81767 0 Loop time of 0.786204 on 1 procs for 657 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 = -515.814722185 -515.817668692 -515.817668692 Force two-norm initial, final = 0.812395 7.7565e-11 Force max component initial, final = 0.543421 6.48129e-11 Final line search alpha, max atom move = 1 6.48129e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64146 | 0.64146 | 0.64146 | 0.0 | 81.59 Neigh | 0.051444 | 0.051444 | 0.051444 | 0.0 | 6.54 Comm | 0.024094 | 0.024094 | 0.024094 | 0.0 | 3.06 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.09 Other | | 0.06838 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 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 : 161785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161785 -515.83416 -515.83416 152.19318 -382.08086 655.5469 183.1135 -515.83416 0 161800 -515.83489 -515.83489 -12.347957 -14.08842 -8.208608 -14.746843 -515.83489 0 161900 -515.83493 -515.83493 -5.8775143 7.5123101 -2.9680122 -22.176841 -515.83493 0 162000 -515.83493 -515.83493 0.054612198 0.76200133 0.044927771 -0.64309251 -515.83493 0 162100 -515.83493 -515.83493 0.016911571 -0.003093828 0.018148394 0.035680146 -515.83493 0 162200 -515.83493 -515.83493 -9.5583467e-07 -6.9163492e-06 -1.4651701e-06 5.5140152e-06 -515.83493 0 162300 -515.83493 -515.83493 -5.3076258e-08 -8.5688847e-08 -4.2230675e-08 -3.1309253e-08 -515.83493 0 162313 -515.83493 -515.83493 7.8755318e-09 6.815905e-09 2.213421e-09 1.4597269e-08 -515.83493 0 Loop time of 0.579168 on 1 procs for 528 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 = -515.834160917 -515.834932859 -515.834932859 Force two-norm initial, final = 0.632343 1.39176e-11 Force max component initial, final = 0.516924 1.15111e-11 Final line search alpha, max atom move = 1 1.15111e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48746 | 0.48746 | 0.48746 | 0.0 | 84.17 Neigh | 0.021669 | 0.021669 | 0.021669 | 0.0 | 3.74 Comm | 0.017098 | 0.017098 | 0.017098 | 0.0 | 2.95 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.09 Other | | 0.05228 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 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 : 162313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162313 -515.80583 -515.80583 291.7411 -528.15089 731.75353 671.62066 -515.80583 0 162400 -515.80719 -515.80719 -31.422537 -33.418804 -30.504244 -30.344562 -515.80719 0 162500 -515.80719 -515.80719 -0.85340108 -0.7505358 -1.0650479 -0.74461957 -515.80719 0 162600 -515.80719 -515.80719 -0.16555463 -0.11980856 -0.11151854 -0.26533678 -515.80719 0 162700 -515.80719 -515.80719 -1.0366977 -1.7513722 -1.3038951 -0.054825654 -515.80719 0 162800 -515.80719 -515.80719 0.00093036032 0.026795164 -0.063125113 0.03912103 -515.80719 0 162900 -515.80719 -515.80719 0.00030253435 -0.00081648803 0.0016659307 5.8160351e-05 -515.80719 0 163000 -515.80719 -515.80719 1.0389292e-06 2.4020811e-06 -2.0259105e-05 2.0973811e-05 -515.80719 0 163100 -515.80719 -515.80719 -4.2225738e-08 -4.7867116e-08 -3.3524159e-08 -4.5285939e-08 -515.80719 0 163200 -515.80719 -515.80719 5.2382606e-10 -3.2938553e-09 1.1523959e-09 3.7129375e-09 -515.80719 0 163211 -515.80719 -515.80719 1.5588166e-09 -2.2557404e-09 3.0601178e-09 3.8720723e-09 -515.80719 0 Loop time of 0.996994 on 1 procs for 898 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 = -515.80582809 -515.80719471 -515.80719471 Force two-norm initial, final = 0.906576 5.52059e-12 Force max component initial, final = 0.577062 3.05346e-12 Final line search alpha, max atom move = 1 3.05346e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84987 | 0.84987 | 0.84987 | 0.0 | 85.24 Neigh | 0.026994 | 0.026994 | 0.026994 | 0.0 | 2.71 Comm | 0.028857 | 0.028857 | 0.028857 | 0.0 | 2.89 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.10 Other | | 0.09005 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20150 ave 20150 max 20150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20150 Ave neighs/atom = 173.707 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 : 163211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163211 -515.74036 -515.74036 103.2431 -41.697507 -221.80333 573.23014 -515.74036 0 163300 -515.74186 -515.74186 12.608331 18.261477 3.1988201 16.364697 -515.74186 0 163400 -515.74187 -515.74187 0.2043974 0.074761358 0.19154275 0.34688811 -515.74187 0 163500 -515.74187 -515.74187 -0.1646261 -0.10054325 -0.851912 0.45857694 -515.74187 0 163600 -515.74187 -515.74187 0.10041028 -0.41838906 0.17191364 0.54770627 -515.74187 0 163700 -515.74187 -515.74187 0.092979827 0.23301243 0.07528183 -0.029354773 -515.74187 0 163800 -515.74187 -515.74187 0.094411061 0.024452127 0.10408746 0.15469359 -515.74187 0 163900 -515.74187 -515.74187 0.0022217207 0.0060721941 -0.005382299 0.0059752669 -515.74187 0 163963 -515.74187 -515.74187 -0.007801712 -0.0070388573 -0.0076296523 -0.0087366264 -515.74187 0 Loop time of 0.87783 on 1 procs for 752 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 = -515.740356019 -515.741869115 -515.741869115 Force two-norm initial, final = 0.537149 1.07333e-05 Force max component initial, final = 0.452107 6.88977e-06 Final line search alpha, max atom move = 1 6.88977e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74324 | 0.74324 | 0.74324 | 0.0 | 84.67 Neigh | 0.027579 | 0.027579 | 0.027579 | 0.0 | 3.14 Comm | 0.025814 | 0.025814 | 0.025814 | 0.0 | 2.94 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.09 Other | | 0.08021 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20158 ave 20158 max 20158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20158 Ave neighs/atom = 173.776 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 : 163963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163963 -515.6728 -515.6728 310.22002 -716.2242 713.81988 933.06438 -515.6728 0 164000 -515.67535 -515.67535 29.238877 41.098949 19.512682 27.105 -515.67535 0 164100 -515.67543 -515.67543 -0.35045961 -0.55837914 -0.65649186 0.16349217 -515.67543 0 164200 -515.67543 -515.67543 0.57753939 1.9657816 -0.50513784 0.2719744 -515.67543 0 164300 -515.67543 -515.67543 -1.8035449 -2.5582588 -1.5822545 -1.2701214 -515.67543 0 164400 -515.67543 -515.67543 0.00043798952 0.0014412904 -0.0019868135 0.0018594917 -515.67543 0 164441 -515.67543 -515.67543 -0.0014262533 -0.0023612929 -0.00053529858 -0.0013821684 -515.67543 0 Loop time of 0.546916 on 1 procs for 478 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 = -515.672801206 -515.675434455 -515.675434455 Force two-norm initial, final = 1.12065 2.40739e-06 Force max component initial, final = 0.735926 1.86334e-06 Final line search alpha, max atom move = 1 1.86334e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.454 | 0.454 | 0.454 | 0.0 | 83.01 Neigh | 0.027619 | 0.027619 | 0.027619 | 0.0 | 5.05 Comm | 0.016579 | 0.016579 | 0.016579 | 0.0 | 3.03 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.09 Other | | 0.04812 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20146 ave 20146 max 20146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20146 Ave neighs/atom = 173.672 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 : 164441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164441 -515.59078 -515.59078 208.14338 -841.03243 638.89098 826.57159 -515.59078 0 164500 -515.59324 -515.59324 5.0181537 -2.6790961 5.6025443 12.131013 -515.59324 0 164600 -515.59327 -515.59327 1.0034293 1.4075518 6.3171399 -4.7144038 -515.59327 0 164700 -515.59327 -515.59327 0.17057558 0.053524213 0.079132586 0.37906995 -515.59327 0 164800 -515.59327 -515.59327 0.0027118097 0.0017492192 0.0018368627 0.004549347 -515.59327 0 164900 -515.59327 -515.59327 3.9438207e-06 -5.741241e-07 6.4379917e-06 5.9675945e-06 -515.59327 0 165000 -515.59327 -515.59327 1.4836825e-08 1.9617858e-08 -1.7739128e-08 4.2631744e-08 -515.59327 0 165002 -515.59327 -515.59327 7.6072354e-09 7.1590122e-09 2.1657495e-08 -5.994801e-09 -515.59327 0 Loop time of 0.620526 on 1 procs for 561 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 = -515.590784746 -515.593269006 -515.593269006 Force two-norm initial, final = 1.09536 2.5435e-11 Force max component initial, final = 0.663419 1.70801e-11 Final line search alpha, max atom move = 1 1.70801e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52887 | 0.52887 | 0.52887 | 0.0 | 85.23 Neigh | 0.017249 | 0.017249 | 0.017249 | 0.0 | 2.78 Comm | 0.018099 | 0.018099 | 0.018099 | 0.0 | 2.92 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.09 Other | | 0.05562 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20174 ave 20174 max 20174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20174 Ave neighs/atom = 173.914 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 : 165002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165002 -515.50221 -515.50221 231.87677 -673.63588 558.52376 810.74244 -515.50221 0 165100 -515.50459 -515.50459 1.3255889 1.2389193 2.0894671 0.64838017 -515.50459 0 165200 -515.50459 -515.50459 1.1280827 1.8548827 0.3033055 1.2260598 -515.50459 0 165300 -515.50459 -515.50459 -0.0062076203 -0.0079366452 -0.0039122455 -0.0067739701 -515.50459 0 165353 -515.50459 -515.50459 1.3059622e-05 7.1103624e-05 -5.0325388e-05 1.8400629e-05 -515.50459 0 Loop time of 0.397404 on 1 procs for 351 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 = -515.502210546 -515.504592279 -515.504592279 Force two-norm initial, final = 0.983771 8.21784e-08 Force max component initial, final = 0.639571 5.61135e-08 Final line search alpha, max atom move = 1 5.61135e-08 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33313 | 0.33313 | 0.33313 | 0.0 | 83.83 Neigh | 0.017339 | 0.017339 | 0.017339 | 0.0 | 4.36 Comm | 0.011856 | 0.011856 | 0.011856 | 0.0 | 2.98 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.09 Other | | 0.03464 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20354 ave 20354 max 20354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20354 Ave neighs/atom = 175.466 Neighbor list builds = 33 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 : 165353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165353 -515.41493 -515.41493 351.28752 -295.99745 476.34463 873.51538 -515.41493 0 165400 -515.41727 -515.41727 -3.7045855 -9.4150726 1.4620058 -3.1606897 -515.41727 0 165500 -515.4173 -515.4173 -1.0082835 -3.4169603 -1.1309782 1.5230879 -515.4173 0 165600 -515.4173 -515.4173 -0.12451793 -0.053756515 0.051424469 -0.37122173 -515.4173 0 165700 -515.4173 -515.4173 -0.12545902 0.015184579 0.02870756 -0.4202692 -515.4173 0 165800 -515.4173 -515.4173 -0.058831722 0.10331438 -0.20527139 -0.074538155 -515.4173 0 165900 -515.4173 -515.4173 -0.010041645 -0.026480925 0.017940484 -0.021584493 -515.4173 0 166000 -515.4173 -515.4173 -0.020984078 -0.012767373 -0.017735891 -0.032448971 -515.4173 0 166100 -515.4173 -515.4173 -0.00032928247 -0.0027452013 0.0011265091 0.00063084482 -515.4173 0 166200 -515.4173 -515.4173 -3.6585918e-07 -9.1886727e-07 2.349584e-07 -4.1366866e-07 -515.4173 0 166257 -515.4173 -515.4173 2.471725e-08 4.5316387e-08 1.0554127e-08 1.8281236e-08 -515.4173 0 Loop time of 1.02163 on 1 procs for 904 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 = -515.414930405 -515.417304668 -515.417304668 Force two-norm initial, final = 0.867345 4.32504e-11 Force max component initial, final = 0.689148 3.57622e-11 Final line search alpha, max atom move = 1 3.57622e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86544 | 0.86544 | 0.86544 | 0.0 | 84.71 Neigh | 0.034531 | 0.034531 | 0.034531 | 0.0 | 3.38 Comm | 0.029751 | 0.029751 | 0.029751 | 0.0 | 2.91 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.09 Other | | 0.09085 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20322 ave 20322 max 20322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20322 Ave neighs/atom = 175.19 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 : 166257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166257 -515.33671 -515.33671 477.42262 90.936216 390.9555 950.37614 -515.33671 0 166300 -515.33897 -515.33897 -4.5721697 -5.8943516 1.0396162 -8.8617738 -515.33897 0 166400 -515.33901 -515.33901 1.3383139 2.4473502 5.0814723 -3.5138807 -515.33901 0 166500 -515.33901 -515.33901 0.2871353 2.702588 -5.1567149 3.3155328 -515.33901 0 166600 -515.33901 -515.33901 -0.78533312 -0.913165 0.1728742 -1.6157086 -515.33901 0 166700 -515.33901 -515.33901 0.058552578 0.017609437 0.23587434 -0.07782604 -515.33901 0 166800 -515.33901 -515.33901 0.0023372696 0.0027730824 0.0026204405 0.0016182861 -515.33901 0 166900 -515.33901 -515.33901 0.00018694464 0.00011676281 1.1289304e-05 0.0004327818 -515.33901 0 167000 -515.33901 -515.33901 -8.1091246e-06 -0.0001647809 -0.00011963736 0.00026009088 -515.33901 0 167059 -515.33901 -515.33901 -4.3576879e-08 -4.7387022e-08 -7.3683558e-08 -9.6600567e-09 -515.33901 0 Loop time of 0.890329 on 1 procs for 802 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 = -515.336705648 -515.33900888 -515.33900888 Force two-norm initial, final = 0.857159 1.84916e-10 Force max component initial, final = 0.749899 5.81516e-11 Final line search alpha, max atom move = 1 5.81516e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75451 | 0.75451 | 0.75451 | 0.0 | 84.74 Neigh | 0.028898 | 0.028898 | 0.028898 | 0.0 | 3.25 Comm | 0.026598 | 0.026598 | 0.026598 | 0.0 | 2.99 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.09 Other | | 0.07938 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20306 ave 20306 max 20306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20306 Ave neighs/atom = 175.052 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 : 167059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167059 -515.2752 -515.2752 505.35129 302.46038 288.16315 925.43034 -515.2752 0 167100 -515.27694 -515.27694 0.51513765 -0.98974124 -3.322354 5.8575082 -515.27694 0 167200 -515.27699 -515.27699 -0.64447098 -2.9818703 -2.6324055 3.6808629 -515.27699 0 167300 -515.277 -515.277 -0.64725402 -0.68882095 -0.75893057 -0.49401052 -515.277 0 167400 -515.277 -515.277 -0.064369848 -0.064321492 -0.064171234 -0.064616818 -515.277 0 167500 -515.277 -515.277 -0.00021614053 -0.00021162574 -0.00021613942 -0.00022065642 -515.277 0 167600 -515.277 -515.277 1.4639631e-07 5.7909534e-08 2.0482843e-07 1.7645097e-07 -515.277 0 167606 -515.277 -515.277 9.5159593e-08 8.1121329e-08 9.8335996e-08 1.0602145e-07 -515.277 0 Loop time of 0.621979 on 1 procs for 547 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 = -515.275200189 -515.276997512 -515.276997512 Force two-norm initial, final = 0.831226 1.33455e-10 Force max component initial, final = 0.730379 8.36821e-11 Final line search alpha, max atom move = 1 8.36821e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51964 | 0.51964 | 0.51964 | 0.0 | 83.55 Neigh | 0.028682 | 0.028682 | 0.028682 | 0.0 | 4.61 Comm | 0.018398 | 0.018398 | 0.018398 | 0.0 | 2.96 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.09 Other | | 0.05459 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 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 : 167606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167606 -515.23739 -515.23739 389.64655 282.14741 159.71769 727.07455 -515.23739 0 167700 -515.23835 -515.23835 2.3741645 2.6832057 -0.39100103 4.830289 -515.23835 0 167800 -515.23835 -515.23835 0.11873805 0.44120018 0.20619229 -0.29117833 -515.23835 0 167900 -515.23835 -515.23835 0.0030924703 0.002512097 0.0039743087 0.0027910053 -515.23835 0 168000 -515.23835 -515.23835 0.0011952478 -0.0015232395 0.0041622969 0.00094668597 -515.23835 0 168100 -515.23835 -515.23835 7.3382868e-09 1.1959084e-09 1.3014318e-08 7.804634e-09 -515.23835 0 168190 -515.23835 -515.23835 -3.2670677e-09 -1.2517228e-09 -1.2496502e-08 3.9470213e-09 -515.23835 0 Loop time of 0.653921 on 1 procs for 584 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 = -515.237390372 -515.238352666 -515.238352666 Force two-norm initial, final = 0.645381 1.0691e-11 Force max component initial, final = 0.573975 9.86773e-12 Final line search alpha, max atom move = 1 9.86773e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54688 | 0.54688 | 0.54688 | 0.0 | 83.63 Neigh | 0.028216 | 0.028216 | 0.028216 | 0.0 | 4.31 Comm | 0.019666 | 0.019666 | 0.019666 | 0.0 | 3.01 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.09 Other | | 0.05847 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 168190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168190 -515.22871 -515.22871 174.4221 121.96576 5.0797305 396.2208 -515.22871 0 168200 -515.22893 -515.22893 41.952206 70.65801 7.9178459 47.280762 -515.22893 0 168300 -515.22902 -515.22902 0.52986404 1.5108161 0.46511092 -0.38633494 -515.22902 0 168400 -515.22902 -515.22902 -0.67113367 -0.83195816 -0.41426445 -0.76717841 -515.22902 0 168500 -515.22902 -515.22902 8.2304354e-05 0.01011255 -0.0084802622 -0.0013853745 -515.22902 0 168600 -515.22902 -515.22902 -5.5358427e-07 -1.0664354e-05 9.7344042e-06 -7.3080346e-07 -515.22902 0 168700 -515.22902 -515.22902 -1.371824e-07 -1.8598337e-07 -2.1997786e-07 -5.5859864e-09 -515.22902 0 168722 -515.22902 -515.22902 -9.1387708e-09 1.8335035e-08 -3.9637896e-09 -4.1787558e-08 -515.22902 0 Loop time of 0.571478 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 = -515.228713828 -515.229023021 -515.229023021 Force two-norm initial, final = 0.335123 4.31279e-11 Force max component initial, final = 0.312853 3.29949e-11 Final line search alpha, max atom move = 1 3.29949e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48619 | 0.48619 | 0.48619 | 0.0 | 85.08 Neigh | 0.018131 | 0.018131 | 0.018131 | 0.0 | 3.17 Comm | 0.016616 | 0.016616 | 0.016616 | 0.0 | 2.91 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.09 Other | | 0.0499 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 168722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168722 -515.24764 -515.24764 -92.415753 -109.23421 -146.29632 -21.716728 -515.24764 0 168800 -515.24796 -515.24796 1.0946703 -8.4014318 11.799212 -0.11376932 -515.24796 0 168900 -515.24797 -515.24797 0.51401599 -4.1500413 5.8039122 -0.1118229 -515.24797 0 169000 -515.24797 -515.24797 0.61338172 0.1020849 0.7131847 1.0248756 -515.24797 0 169100 -515.24797 -515.24797 -0.11528403 0.19502214 -0.25369473 -0.28717949 -515.24797 0 169200 -515.24797 -515.24797 -0.053846079 -0.07520219 -0.065009425 -0.021326623 -515.24797 0 169249 -515.24797 -515.24797 0.0004706237 0.0034636774 -0.00064260973 -0.0014091965 -515.24797 0 Loop time of 0.591432 on 1 procs for 527 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 = -515.247643998 -515.247968904 -515.247968904 Force two-norm initial, final = 0.177349 3.11694e-06 Force max component initial, final = 0.115525 2.73512e-06 Final line search alpha, max atom move = 1 2.73512e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49353 | 0.49353 | 0.49353 | 0.0 | 83.45 Neigh | 0.028466 | 0.028466 | 0.028466 | 0.0 | 4.81 Comm | 0.017637 | 0.017637 | 0.017637 | 0.0 | 2.98 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.09 Other | | 0.05117 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 169249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169249 -515.28669 -515.28669 -325.54157 -294.92367 -278.54082 -403.16022 -515.28669 0 169300 -515.28761 -515.28761 -1.6821248 -1.7017208 -2.1668309 -1.1778227 -515.28761 0 169400 -515.28762 -515.28762 -0.35805249 1.1862496 1.2361306 -3.4965376 -515.28762 0 169500 -515.28762 -515.28762 -1.772977 0.59519679 -1.3694913 -4.5446365 -515.28762 0 169600 -515.28762 -515.28762 -0.53674909 -0.87188146 -1.0086946 0.27032874 -515.28762 0 169700 -515.28762 -515.28762 -0.37139071 -0.33981851 -0.39679631 -0.3775573 -515.28762 0 169794 -515.28762 -515.28762 9.6569294e-05 5.2596995e-06 0.00020016804 8.4280143e-05 -515.28762 0 Loop time of 0.655299 on 1 procs for 545 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 = -515.28668976 -515.287622348 -515.287622348 Force two-norm initial, final = 0.484251 5.95496e-07 Force max component initial, final = 0.318346 1.74895e-07 Final line search alpha, max atom move = 1 1.74895e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54654 | 0.54654 | 0.54654 | 0.0 | 83.40 Neigh | 0.0309 | 0.0309 | 0.0309 | 0.0 | 4.72 Comm | 0.019395 | 0.019395 | 0.019395 | 0.0 | 2.96 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.01 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.10 Other | | 0.05774 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 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 : 169794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169794 -515.3394 -515.3394 -437.73032 -274.90655 -377.52211 -660.76231 -515.3394 0 169800 -515.34077 -515.34077 32.084552 -55.090632 -1.658626 153.00291 -515.34077 0 169900 -515.34107 -515.34107 30.844784 32.804692 35.562721 24.166938 -515.34107 0 170000 -515.34109 -515.34109 9.8101608 6.7836507 7.2985753 15.348257 -515.34109 0 170100 -515.3411 -515.3411 -0.33884113 -1.6699864 -1.4168538 2.0703168 -515.3411 0 170200 -515.3411 -515.3411 0.50193353 0.63530975 0.7327308 0.13776004 -515.3411 0 170300 -515.3411 -515.3411 0.046970654 -0.091509893 0.013214803 0.21920705 -515.3411 0 170400 -515.3411 -515.3411 -0.013987896 -0.0080455289 0.010949768 -0.044867927 -515.3411 0 170500 -515.3411 -515.3411 0.023260334 0.021558822 0.022255118 0.025967061 -515.3411 0 170600 -515.3411 -515.3411 2.8761132e-06 -4.3615326e-05 -3.5782416e-05 8.8026081e-05 -515.3411 0 170700 -515.3411 -515.3411 -1.7465453e-08 1.0799722e-08 -2.733975e-08 -3.5856331e-08 -515.3411 0 170708 -515.3411 -515.3411 1.448366e-08 5.0854018e-11 2.1884544e-08 2.1515581e-08 -515.3411 0 Loop time of 1.15503 on 1 procs for 914 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 = -515.339401999 -515.341098765 -515.341098765 Force two-norm initial, final = 0.678956 2.56227e-11 Force max component initial, final = 0.521667 1.72744e-11 Final line search alpha, max atom move = 1 1.72744e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90223 | 0.90223 | 0.90223 | 0.0 | 78.11 Neigh | 0.11916 | 0.11916 | 0.11916 | 0.0 | 10.32 Comm | 0.037119 | 0.037119 | 0.037119 | 0.0 | 3.21 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.08 Other | | 0.09534 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20266 ave 20266 max 20266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20266 Ave neighs/atom = 174.707 Neighbor list builds = 232 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170708 -515.40165 -515.40165 -423.27388 -22.822802 -452.87346 -794.12539 -515.40165 0 170800 -515.40387 -515.40387 5.1325801 -2.7941392 10.163781 8.0280982 -515.40387 0 170900 -515.40388 -515.40388 0.72282993 -0.47370499 -1.7436604 4.3858551 -515.40388 0 171000 -515.40388 -515.40388 -0.088219668 -0.038140973 -0.16560864 -0.060909389 -515.40388 0 171100 -515.40388 -515.40388 0.0072329934 0.062350783 -0.047280486 0.0066286829 -515.40388 0 171200 -515.40388 -515.40388 0.00010628434 8.0130686e-05 6.0404039e-05 0.0001783183 -515.40388 0 171300 -515.40388 -515.40388 1.8359598e-08 6.338521e-09 5.5556244e-08 -6.815971e-09 -515.40388 0 171350 -515.40388 -515.40388 8.9082203e-09 6.4023529e-09 1.3425535e-08 6.8967734e-09 -515.40388 0 Loop time of 0.731857 on 1 procs for 642 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 = -515.401652983 -515.403877267 -515.403877267 Force two-norm initial, final = 0.766358 1.40387e-11 Force max component initial, final = 0.626814 1.05955e-11 Final line search alpha, max atom move = 1 1.05955e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60786 | 0.60786 | 0.60786 | 0.0 | 83.06 Neigh | 0.037133 | 0.037133 | 0.037133 | 0.0 | 5.07 Comm | 0.021763 | 0.021763 | 0.021763 | 0.0 | 2.97 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.09 Other | | 0.06434 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20258 ave 20258 max 20258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20258 Ave neighs/atom = 174.638 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 : 171350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171350 -515.46915 -515.46915 -363.58939 303.7388 -529.36941 -865.13757 -515.46915 0 171400 -515.47164 -515.47164 -27.545062 -26.168241 -33.046828 -23.420118 -515.47164 0 171500 -515.47171 -515.47171 -0.36613913 0.16217806 -0.2789657 -0.98162975 -515.47171 0 171600 -515.47171 -515.47171 -0.29602329 -0.26990277 -0.2529367 -0.36523039 -515.47171 0 171700 -515.47171 -515.47171 -0.26849852 0.023426842 -0.67816726 -0.15075514 -515.47171 0 171800 -515.47171 -515.47171 -0.0038717546 -0.0049354811 -0.0033489633 -0.0033308195 -515.47171 0 171900 -515.47171 -515.47171 -1.1396113e-05 -1.694277e-05 -1.7901582e-05 6.5601342e-07 -515.47171 0 172000 -515.47171 -515.47171 -2.5525973e-08 -3.9157681e-07 8.5813229e-08 2.2918566e-07 -515.47171 0 172098 -515.47171 -515.47171 -1.3274788e-08 -1.5276105e-08 -1.3451224e-08 -1.1097034e-08 -515.47171 0 Loop time of 0.884914 on 1 procs for 748 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 = -515.469152668 -515.471714077 -515.471714077 Force two-norm initial, final = 0.87713 2.36459e-11 Force max component initial, final = 0.682712 1.20504e-11 Final line search alpha, max atom move = 1 1.20504e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73641 | 0.73641 | 0.73641 | 0.0 | 83.22 Neigh | 0.042572 | 0.042572 | 0.042572 | 0.0 | 4.81 Comm | 0.02629 | 0.02629 | 0.02629 | 0.0 | 2.97 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.08 Other | | 0.07875 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 172098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172098 -515.53642 -515.53642 -314.29432 552.54797 -604.63515 -890.79578 -515.53642 0 172100 -515.5367 -515.5367 -114.85234 -218.6128 -131.57921 5.6349812 -515.5367 0 172200 -515.53916 -515.53916 -4.3421827 -18.943989 -2.8159822 8.7334226 -515.53916 0 172300 -515.53917 -515.53917 0.16335919 -5.0160122 1.547535 3.9585549 -515.53917 0 172400 -515.53917 -515.53917 -0.26205852 0.96828524 0.25463066 -2.0090915 -515.53917 0 172500 -515.53917 -515.53917 -0.063906719 -0.00060689367 0.013765731 -0.20487899 -515.53917 0 172600 -515.53917 -515.53917 -0.055235729 -0.079890083 -0.014142316 -0.071674788 -515.53917 0 172649 -515.53917 -515.53917 0.010871168 0.0076249056 0.012880985 0.012107614 -515.53917 0 Loop time of 0.631109 on 1 procs for 551 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 = -515.536423784 -515.539168763 -515.539168763 Force two-norm initial, final = 0.990491 1.81031e-05 Force max component initial, final = 0.702818 1.01632e-05 Final line search alpha, max atom move = 1 1.01632e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50807 | 0.50807 | 0.50807 | 0.0 | 80.50 Neigh | 0.050103 | 0.050103 | 0.050103 | 0.0 | 7.94 Comm | 0.019511 | 0.019511 | 0.019511 | 0.0 | 3.09 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.08 Other | | 0.05277 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 172649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172649 -515.59642 -515.59642 -317.41107 600.56379 -668.63415 -884.16286 -515.59642 0 172700 -515.5991 -515.5991 -11.052634 -5.1879141 -12.604096 -15.365891 -515.5991 0 172800 -515.59917 -515.59917 -5.8803851 -5.9644859 -5.5509387 -6.1257306 -515.59917 0 172900 -515.59917 -515.59917 3.5540795 6.923556 6.4205069 -2.6818245 -515.59917 0 173000 -515.59917 -515.59917 -0.4293718 -0.52816894 -0.53068041 -0.22926606 -515.59917 0 173100 -515.59917 -515.59917 -0.036487595 -0.084886908 -0.074209126 0.049633248 -515.59917 0 173200 -515.59917 -515.59917 -0.0021963688 -0.0019043798 -0.0023719608 -0.0023127659 -515.59917 0 173238 -515.59917 -515.59917 -0.00011294785 2.5137587e-05 -8.6261681e-05 -0.00027771944 -515.59917 0 Loop time of 0.733463 on 1 procs for 589 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 = -515.596423228 -515.599174932 -515.599174932 Force two-norm initial, final = 1.02614 4.14599e-07 Force max component initial, final = 0.697454 2.1909e-07 Final line search alpha, max atom move = 1 2.1909e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57935 | 0.57935 | 0.57935 | 0.0 | 78.99 Neigh | 0.068747 | 0.068747 | 0.068747 | 0.0 | 9.37 Comm | 0.023372 | 0.023372 | 0.023372 | 0.0 | 3.19 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.08 Other | | 0.06125 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20062 ave 20062 max 20062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20062 Ave neighs/atom = 172.948 Neighbor list builds = 130 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 : 173238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173238 -515.63911 -515.63911 -324.61086 497.25529 -665.82982 -805.25805 -515.63911 0 173300 -515.64138 -515.64138 -23.459375 -25.924161 -13.103061 -31.350902 -515.64138 0 173400 -515.64145 -515.64145 -3.4082936 1.1693273 -1.026377 -10.367831 -515.64145 0 173500 -515.64145 -515.64145 4.4843243 -0.14559506 -1.2581175 14.856685 -515.64145 0 173600 -515.64145 -515.64145 0.39960447 0.38701165 0.40406851 0.40773325 -515.64145 0 173700 -515.64145 -515.64145 0.019381289 0.03073764 0.00012436498 0.027281861 -515.64145 0 173800 -515.64145 -515.64145 0.25417004 0.29663265 0.080218389 0.38565907 -515.64145 0 173900 -515.64145 -515.64145 0.019449591 0.038588455 0.022637242 -0.0028769239 -515.64145 0 174000 -515.64145 -515.64145 1.6319333e-06 -6.2728331e-05 8.387418e-05 -1.6250049e-05 -515.64145 0 174100 -515.64145 -515.64145 2.1299094e-07 1.5772176e-06 1.056153e-06 -1.9943977e-06 -515.64145 0 174200 -515.64145 -515.64145 -6.7798719e-09 -6.317519e-09 -1.9317266e-08 5.2951696e-09 -515.64145 0 174214 -515.64145 -515.64145 1.1779956e-09 3.6804254e-09 3.5708446e-09 -3.7172831e-09 -515.64145 0 Loop time of 1.1616 on 1 procs for 976 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 = -515.639111344 -515.641452109 -515.641452109 Force two-norm initial, final = 0.940192 8.19584e-12 Force max component initial, final = 0.635085 2.93189e-12 Final line search alpha, max atom move = 1 2.93189e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93825 | 0.93825 | 0.93825 | 0.0 | 80.77 Neigh | 0.088269 | 0.088269 | 0.088269 | 0.0 | 7.60 Comm | 0.035752 | 0.035752 | 0.035752 | 0.0 | 3.08 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.08 Other | | 0.09817 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20058 ave 20058 max 20058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20058 Ave neighs/atom = 172.914 Neighbor list builds = 168 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174214 -515.65057 -515.65057 -140.87577 500.16699 -569.99564 -352.79867 -515.65057 0 174300 -515.65165 -515.65165 -15.895697 -15.329975 5.2020888 -37.559206 -515.65165 0 174400 -515.65168 -515.65168 -7.2984682 9.8030966 8.662915 -40.361416 -515.65168 0 174500 -515.65173 -515.65173 -1.1191508 -3.8913493 7.0556109 -6.5217139 -515.65173 0 174600 -515.65174 -515.65174 0.98646538 0.79188281 1.2819095 0.88560389 -515.65174 0 174700 -515.65174 -515.65174 -0.065448929 -0.025858674 0.096857292 -0.2673454 -515.65174 0 174800 -515.65174 -515.65174 -0.065518766 -0.074705235 0.060642054 -0.18249312 -515.65174 0 174900 -515.65174 -515.65174 -0.0071357804 -0.034342695 -0.0049447863 0.01788014 -515.65174 0 175000 -515.65174 -515.65174 -2.3695683e-06 -1.8438853e-06 1.8077727e-06 -7.0725922e-06 -515.65174 0 175100 -515.65174 -515.65174 3.6925098e-08 1.505116e-07 2.929405e-08 -6.9030356e-08 -515.65174 0 175112 -515.65174 -515.65174 6.8716067e-08 -5.9287244e-07 -6.6736933e-08 8.6575757e-07 -515.65174 0 Loop time of 1.16682 on 1 procs for 898 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 = -515.650573314 -515.651743844 -515.651743844 Force two-norm initial, final = 0.676435 1.31416e-09 Force max component initial, final = 0.449448 6.8268e-10 Final line search alpha, max atom move = 1 6.8268e-10 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89163 | 0.89163 | 0.89163 | 0.0 | 76.42 Neigh | 0.14086 | 0.14086 | 0.14086 | 0.0 | 12.07 Comm | 0.038311 | 0.038311 | 0.038311 | 0.0 | 3.28 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.09 Other | | 0.09481 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 Neighbor list builds = 258 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175112 -515.61438 -515.61438 284.45887 670.97399 -406.4839 588.88652 -515.61438 0 175200 -515.61643 -515.61643 -16.519839 -25.445341 -20.723772 -3.390403 -515.61643 0 175300 -515.61648 -515.61648 3.9252893 -1.9881657 6.4263658 7.3376677 -515.61648 0 175400 -515.61648 -515.61648 0.66974468 1.0205397 1.1726092 -0.18391496 -515.61648 0 175500 -515.61648 -515.61648 0.58772019 0.42391105 0.84534875 0.49390076 -515.61648 0 175600 -515.61648 -515.61648 0.0032669026 0.0031237367 0.0052210853 0.0014558858 -515.61648 0 175700 -515.61648 -515.61648 -1.3791629e-05 0.00066812061 -0.00010091183 -0.00060858367 -515.61648 0 175800 -515.61648 -515.61648 -1.5819573e-06 -1.0766435e-06 -9.6639561e-07 -2.7028328e-06 -515.61648 0 175829 -515.61648 -515.61648 -6.7434302e-07 -6.4237724e-07 -6.40036e-07 -7.4061582e-07 -515.61648 0 Loop time of 0.812524 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 = -515.61438135 -515.616478978 -515.616478978 Force two-norm initial, final = 0.807174 1.156e-09 Force max component initial, final = 0.529019 5.83923e-10 Final line search alpha, max atom move = 1 5.83923e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67899 | 0.67899 | 0.67899 | 0.0 | 83.57 Neigh | 0.038602 | 0.038602 | 0.038602 | 0.0 | 4.75 Comm | 0.02404 | 0.02404 | 0.02404 | 0.0 | 2.96 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.09 Other | | 0.06999 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 175829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175829 -515.52847 -515.52847 681.665 763.23027 -253.3254 1535.0901 -515.52847 0 175900 -515.53531 -515.53531 46.19783 51.674199 53.375145 33.544147 -515.53531 0 176000 -515.5354 -515.5354 -0.15024804 -1.5465904 0.0071168173 1.0887295 -515.5354 0 176100 -515.5354 -515.5354 2.4597313 2.8404031 1.0662148 3.4725759 -515.5354 0 176200 -515.5354 -515.5354 -2.4793568 -6.1521084 -1.8339836 0.54802156 -515.5354 0 176300 -515.5354 -515.5354 0.623117 0.23840749 1.0624797 0.56846381 -515.5354 0 176400 -515.5354 -515.5354 0.097917135 0.2778793 -0.10961354 0.12548565 -515.5354 0 176500 -515.5354 -515.5354 0.027804126 0.0089985562 0.03492479 0.039489033 -515.5354 0 176600 -515.5354 -515.5354 4.0078095e-05 8.1966471e-05 2.1484084e-05 1.6783731e-05 -515.5354 0 176638 -515.5354 -515.5354 -2.3632277e-06 -4.5784102e-06 6.6569706e-07 -3.1769698e-06 -515.5354 0 Loop time of 0.947017 on 1 procs for 809 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 = -515.528467803 -515.535402493 -515.535402493 Force two-norm initial, final = 1.43629 1.05041e-08 Force max component initial, final = 1.2105 3.61101e-09 Final line search alpha, max atom move = 1 3.61101e-09 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79912 | 0.79912 | 0.79912 | 0.0 | 84.38 Neigh | 0.035531 | 0.035531 | 0.035531 | 0.0 | 3.75 Comm | 0.027654 | 0.027654 | 0.027654 | 0.0 | 2.92 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.09 Other | | 0.08364 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20054 ave 20054 max 20054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20054 Ave neighs/atom = 172.879 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 : 176638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176638 -515.40873 -515.40873 854.44565 670.22825 -161.01873 2054.1274 -515.40873 0 176700 -515.41971 -515.41971 -52.016394 -73.647879 -13.152212 -69.249092 -515.41971 0 176800 -515.41984 -515.41984 -1.0239326 -4.5834704 -5.3324372 6.8441098 -515.41984 0 176900 -515.41985 -515.41985 -4.275938 -1.42608 -1.2891321 -10.112602 -515.41985 0 177000 -515.41985 -515.41985 -1.9655555 -2.6488307 -0.29458553 -2.9532502 -515.41985 0 177100 -515.41985 -515.41985 -0.2234267 -0.30216807 -0.17636022 -0.1917518 -515.41985 0 177200 -515.41985 -515.41985 -0.0015431302 -0.0019345988 -0.00020064909 -0.0024941427 -515.41985 0 177300 -515.41985 -515.41985 -0.00025190798 -0.00016882887 -0.00033609854 -0.00025079653 -515.41985 0 177324 -515.41985 -515.41985 -0.00055695842 -0.00032698021 -0.00080624877 -0.00053764627 -515.41985 0 Loop time of 0.835059 on 1 procs for 686 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 = -515.40872696 -515.419851891 -515.419851891 Force two-norm initial, final = 1.80488 8.08383e-07 Force max component initial, final = 1.62034 6.36324e-07 Final line search alpha, max atom move = 1 6.36324e-07 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65934 | 0.65934 | 0.65934 | 0.0 | 78.96 Neigh | 0.079484 | 0.079484 | 0.079484 | 0.0 | 9.52 Comm | 0.026347 | 0.026347 | 0.026347 | 0.0 | 3.16 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.08 Other | | 0.06906 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 152 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177324 -515.26692 -515.26692 801.09722 381.79234 -147.16726 2168.6666 -515.26692 0 177400 -515.27889 -515.27889 -1.075808 -0.78681695 -1.518059 -0.92254823 -515.27889 0 177500 -515.27895 -515.27895 3.2513 8.5258217 0.43240918 0.79566903 -515.27895 0 177600 -515.27895 -515.27895 2.5603152 4.582479 1.33004 1.7684267 -515.27895 0 177700 -515.27895 -515.27895 1.5646326 0.84868964 1.7361153 2.1090929 -515.27895 0 177800 -515.27895 -515.27895 -0.183079 -0.16476713 -0.50808577 0.12361589 -515.27895 0 177900 -515.27895 -515.27895 -0.0056553717 -0.010253564 -0.0047451919 -0.0019673589 -515.27895 0 178000 -515.27895 -515.27895 -0.0005356247 -0.00061168301 0.00096124484 -0.0019564359 -515.27895 0 178100 -515.27895 -515.27895 2.4659267e-06 2.436655e-06 2.3252465e-06 2.6358786e-06 -515.27895 0 178130 -515.27895 -515.27895 -2.6655126e-06 -3.8620439e-06 -1.3584781e-06 -2.7760158e-06 -515.27895 0 Loop time of 0.918637 on 1 procs for 806 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 = -515.26691568 -515.278953554 -515.278953554 Force two-norm initial, final = 1.85061 3.92983e-09 Force max component initial, final = 1.71138 3.0489e-09 Final line search alpha, max atom move = 1 3.0489e-09 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77242 | 0.77242 | 0.77242 | 0.0 | 84.08 Neigh | 0.038456 | 0.038456 | 0.038456 | 0.0 | 4.19 Comm | 0.026699 | 0.026699 | 0.026699 | 0.0 | 2.91 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.09 Other | | 0.08005 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 178130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178130 -515.10723 -515.10723 665.11305 -9.5323116 -155.07549 2159.9469 -515.10723 0 178200 -515.11903 -515.11903 -0.19750139 13.825628 -12.940492 -1.47764 -515.11903 0 178300 -515.1191 -515.1191 -4.4717156 -4.224315 -5.1974468 -3.9933848 -515.1191 0 178400 -515.1191 -515.1191 -2.1603685 -2.0584569 -1.1097992 -3.3128494 -515.1191 0 178500 -515.1191 -515.1191 -0.75661636 1.6023831 -2.3257997 -1.5464325 -515.1191 0 178600 -515.1191 -515.1191 -0.0040480202 -0.0028014883 -0.012503208 0.0031606362 -515.1191 0 178700 -515.1191 -515.1191 -0.00055439789 -4.6887994e-05 -0.00092478812 -0.00069151755 -515.1191 0 178800 -515.1191 -515.1191 -0.00012927497 -5.243445e-05 -0.00020245306 -0.00013293741 -515.1191 0 178900 -515.1191 -515.1191 7.7985764e-08 5.219932e-08 8.2492445e-08 9.9265529e-08 -515.1191 0 178937 -515.1191 -515.1191 5.5999478e-09 -3.2128597e-08 5.175545e-08 -2.8270104e-09 -515.1191 0 Loop time of 0.965161 on 1 procs for 807 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 = -515.107227571 -515.119104605 -515.119104605 Force two-norm initial, final = 1.82443 5.52358e-11 Force max component initial, final = 1.70511 4.08689e-11 Final line search alpha, max atom move = 1 4.08689e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80163 | 0.80163 | 0.80163 | 0.0 | 83.06 Neigh | 0.048835 | 0.048835 | 0.048835 | 0.0 | 5.06 Comm | 0.028826 | 0.028826 | 0.028826 | 0.0 | 2.99 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.09 Other | | 0.08488 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 178937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178937 -514.93668 -514.93668 532.28883 -395.5568 -142.33748 2134.7608 -514.93668 0 179000 -514.94817 -514.94817 -12.266801 -12.536017 5.5503957 -29.814781 -514.94817 0 179100 -514.94828 -514.94828 4.6387937 6.4967516 -3.684559 11.104189 -514.94828 0 179200 -514.94828 -514.94828 -0.10080214 -0.34288353 0.50319763 -0.46272053 -514.94828 0 179300 -514.94828 -514.94828 0.31250752 0.79049055 1.3834223 -1.2363902 -514.94828 0 179400 -514.94828 -514.94828 0.0069788432 -0.0073360963 0.037215443 -0.008942817 -514.94828 0 179500 -514.94828 -514.94828 0.00046114493 0.00030561408 0.00054154301 0.00053627769 -514.94828 0 179600 -514.94828 -514.94828 1.5365358e-06 -3.6571991e-06 -8.075865e-06 1.6342672e-05 -514.94828 0 179700 -514.94828 -514.94828 1.0727585e-08 -1.7280233e-08 2.4352739e-08 2.5110249e-08 -514.94828 0 179774 -514.94828 -514.94828 1.5349357e-08 1.276647e-08 1.5113632e-08 1.816797e-08 -514.94828 0 Loop time of 0.946049 on 1 procs for 837 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 = -514.936682913 -514.948278576 -514.948278576 Force two-norm initial, final = 1.83133 2.48682e-11 Force max component initial, final = 1.68571 1.43432e-11 Final line search alpha, max atom move = 1 1.43432e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79941 | 0.79941 | 0.79941 | 0.0 | 84.50 Neigh | 0.034579 | 0.034579 | 0.034579 | 0.0 | 3.66 Comm | 0.027499 | 0.027499 | 0.027499 | 0.0 | 2.91 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.09 Other | | 0.08358 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 179774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179774 -514.7661 -514.7661 446.24888 -679.07352 -104.34205 2122.1622 -514.7661 0 179800 -514.77683 -514.77683 40.68905 74.182452 40.774304 7.1103933 -514.77683 0 179900 -514.77747 -514.77747 -0.64789541 -5.3180792 -3.7341841 7.1085771 -514.77747 0 180000 -514.77747 -514.77747 -0.75458821 0.068110772 -3.2611897 0.92931427 -514.77747 0 180100 -514.77747 -514.77747 0.017806767 0.036242032 -0.031822405 0.049000673 -514.77747 0 180200 -514.77747 -514.77747 0.0030489363 0.00055052224 3.4328083e-05 0.0085619585 -514.77747 0 180300 -514.77747 -514.77747 -7.1490979e-07 -6.2263517e-06 -5.1212383e-06 9.2028606e-06 -514.77747 0 180339 -514.77747 -514.77747 1.8814309e-07 -1.5847666e-06 2.0910916e-06 5.8104284e-08 -514.77747 0 Loop time of 0.633735 on 1 procs for 565 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 = -514.766095944 -514.777474363 -514.777474363 Force two-norm initial, final = 1.86845 2.83293e-09 Force max component initial, final = 1.67615 1.65184e-09 Final line search alpha, max atom move = 1 1.65184e-09 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5249 | 0.5249 | 0.5249 | 0.0 | 82.83 Neigh | 0.035006 | 0.035006 | 0.035006 | 0.0 | 5.52 Comm | 0.01902 | 0.01902 | 0.01902 | 0.0 | 3.00 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.08 Other | | 0.05413 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 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 : 180339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180339 -514.60812 -514.60812 374.26616 -812.83273 -96.536382 2032.1676 -514.60812 0 180400 -514.61819 -514.61819 -13.638566 -10.062292 19.280469 -50.133876 -514.61819 0 180500 -514.61832 -514.61832 -4.7183523 -6.9346382 -4.247547 -2.9728716 -514.61832 0 180600 -514.61832 -514.61832 1.8957953 3.4420669 2.8326703 -0.5873512 -514.61832 0 180700 -514.61832 -514.61832 0.56223563 0.61429291 0.056546592 1.0158674 -514.61832 0 180800 -514.61832 -514.61832 0.0094186224 -0.023660298 0.020719018 0.031197148 -514.61832 0 180900 -514.61832 -514.61832 0.0035479373 0.006240506 0.0037354413 0.00066786458 -514.61832 0 181000 -514.61832 -514.61832 0.00040539567 0.00097196232 0.00033349068 -8.9265992e-05 -514.61832 0 181100 -514.61832 -514.61832 4.6652742e-07 4.5991489e-07 4.238515e-07 5.1581587e-07 -514.61832 0 181158 -514.61832 -514.61832 1.7478371e-07 3.0837062e-07 2.8858714e-07 -7.2606618e-08 -514.61832 0 Loop time of 0.927176 on 1 procs for 819 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 = -514.608117481 -514.618321489 -514.618321489 Force two-norm initial, final = 1.82624 4.10805e-10 Force max component initial, final = 1.60542 2.43744e-10 Final line search alpha, max atom move = 1 2.43744e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78617 | 0.78617 | 0.78617 | 0.0 | 84.79 Neigh | 0.031209 | 0.031209 | 0.031209 | 0.0 | 3.37 Comm | 0.027137 | 0.027137 | 0.027137 | 0.0 | 2.93 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.09 Other | | 0.08166 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 181158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181158 -514.47005 -514.47005 325.78051 -747.09344 -123.31926 1847.7542 -514.47005 0 181200 -514.47797 -514.47797 -4.4978915 14.603439 -13.985646 -14.111467 -514.47797 0 181300 -514.47823 -514.47823 15.634688 12.041736 10.862501 23.999827 -514.47823 0 181400 -514.47823 -514.47823 1.2348862 -1.0948898 1.0564661 3.7430824 -514.47823 0 181500 -514.47823 -514.47823 0.28436697 0.28873576 0.55325413 0.011111005 -514.47823 0 181600 -514.47823 -514.47823 0.089321651 0.14942348 -0.082270214 0.20081169 -514.47823 0 181700 -514.47823 -514.47823 -0.15282759 -0.1907276 -0.20172896 -0.066026223 -514.47823 0 181800 -514.47823 -514.47823 0.12197516 0.065794492 0.10440651 0.19572448 -514.47823 0 181826 -514.47823 -514.47823 -0.068258782 -0.15248262 -0.1957071 0.14341337 -514.47823 0 Loop time of 0.740478 on 1 procs for 668 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 = -514.470054136 -514.478232023 -514.478232023 Force two-norm initial, final = 1.66107 0.000232774 Force max component initial, final = 1.46005 0.000154666 Final line search alpha, max atom move = 1 0.000154666 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62088 | 0.62088 | 0.62088 | 0.0 | 83.85 Neigh | 0.033704 | 0.033704 | 0.033704 | 0.0 | 4.55 Comm | 0.021779 | 0.021779 | 0.021779 | 0.0 | 2.94 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.09 Other | | 0.06331 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 181826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181826 -514.35365 -514.35365 356.51878 -487.261 -116.59669 1673.414 -514.35365 0 181900 -514.36025 -514.36025 78.55035 65.210387 100.32136 70.1193 -514.36025 0 182000 -514.36029 -514.36029 -0.31122255 -0.26761643 -0.32921815 -0.33683306 -514.36029 0 182100 -514.36029 -514.36029 -0.60838057 -0.56464373 0.022473134 -1.2829711 -514.36029 0 182200 -514.36029 -514.36029 -0.0011350848 -0.19885826 0.073357384 0.12209562 -514.36029 0 182300 -514.36029 -514.36029 -0.060643154 -0.14554391 -0.010637737 -0.025747818 -514.36029 0 182391 -514.36029 -514.36029 -0.095666656 -0.11412288 -0.098683076 -0.074194016 -514.36029 0 Loop time of 0.643333 on 1 procs for 565 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 = -514.353651789 -514.360287951 -514.360287951 Force two-norm initial, final = 1.45632 0.000174867 Force max component initial, final = 1.32255 9.0229e-05 Final line search alpha, max atom move = 1 9.0229e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53756 | 0.53756 | 0.53756 | 0.0 | 83.56 Neigh | 0.031278 | 0.031278 | 0.031278 | 0.0 | 4.86 Comm | 0.018872 | 0.018872 | 0.018872 | 0.0 | 2.93 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.09 Other | | 0.05493 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 182391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182391 -514.26123 -514.26123 356.86521 -235.9643 -81.384726 1387.9447 -514.26123 0 182400 -514.26546 -514.26546 -135.76049 -248.0684 20.292865 -179.50595 -514.26546 0 182500 -514.26614 -514.26614 6.7675905 14.405296 6.4352856 -0.53781042 -514.26614 0 182600 -514.26615 -514.26615 -2.4628754 0.33869153 -6.5945281 -1.1327897 -514.26615 0 182700 -514.26615 -514.26615 -0.90305187 -0.080932926 -1.3307349 -1.2974878 -514.26615 0 182800 -514.26615 -514.26615 0.62636224 0.88179707 0.2896692 0.70762044 -514.26615 0 182900 -514.26615 -514.26615 0.038709854 0.11977828 -0.032804202 0.029155481 -514.26615 0 183000 -514.26615 -514.26615 0.060471882 0.0087452603 0.12093218 0.051738208 -514.26615 0 183100 -514.26615 -514.26615 0.00058352895 -0.034328079 0.042024446 -0.0059457804 -514.26615 0 183200 -514.26615 -514.26615 -0.0057152535 0.0065185961 -0.022105525 -0.0015588315 -514.26615 0 183300 -514.26615 -514.26615 0.00039011049 0.00046145929 0.00067320843 3.5663749e-05 -514.26615 0 183400 -514.26615 -514.26615 -4.4387344e-05 -0.0001866218 -4.8423022e-05 0.00010188279 -514.26615 0 183500 -514.26615 -514.26615 1.2696934e-08 -2.4118544e-07 -3.7364006e-07 6.529163e-07 -514.26615 0 183530 -514.26615 -514.26615 -1.74079e-09 4.972737e-10 -4.961175e-10 -5.2235262e-09 -514.26615 0 Loop time of 1.24646 on 1 procs for 1139 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 = -514.261225082 -514.266147008 -514.266147008 Force two-norm initial, final = 1.18516 1.91527e-11 Force max component initial, final = 1.09718 4.12901e-12 Final line search alpha, max atom move = 1 4.12901e-12 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0596 | 1.0596 | 1.0596 | 0.0 | 85.01 Neigh | 0.040093 | 0.040093 | 0.040093 | 0.0 | 3.22 Comm | 0.035963 | 0.035963 | 0.035963 | 0.0 | 2.89 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.02 Modify | 0.0012252 | 0.0012252 | 0.0012252 | 0.0 | 0.10 Other | | 0.1094 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 183530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183530 -514.1919 -514.1919 294.41487 -90.408306 -52.909495 1026.5624 -514.1919 0 183600 -514.1948 -514.1948 19.115387 7.7808882 21.365777 28.199495 -514.1948 0 183700 -514.19482 -514.19482 3.3605999 -4.878047 10.067803 4.8920434 -514.19482 0 183800 -514.19482 -514.19482 0.67702155 0.86619287 0.61207499 0.5527968 -514.19482 0 183900 -514.19482 -514.19482 -0.14519434 -0.33928943 0.59390799 -0.69020158 -514.19482 0 184000 -514.19482 -514.19482 -0.51700423 -0.9185326 -0.5720657 -0.060414379 -514.19482 0 184067 -514.19482 -514.19482 0.020545918 0.06467218 -0.020272963 0.017238535 -514.19482 0 Loop time of 0.6125 on 1 procs for 537 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 = -514.191896204 -514.194818738 -514.194818738 Force two-norm initial, final = 0.874655 8.96654e-05 Force max component initial, final = 0.811692 5.11453e-05 Final line search alpha, max atom move = 1 5.11453e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50949 | 0.50949 | 0.50949 | 0.0 | 83.18 Neigh | 0.030498 | 0.030498 | 0.030498 | 0.0 | 4.98 Comm | 0.018418 | 0.018418 | 0.018418 | 0.0 | 3.01 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.09 Other | | 0.05341 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 184067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184067 -514.14224 -514.14224 181.70218 -52.6228 -40.940132 638.66947 -514.14224 0 184100 -514.14346 -514.14346 -20.314955 1.2810501 -34.14282 -28.083094 -514.14346 0 184200 -514.14349 -514.14349 0.27637068 0.05576577 0.40798519 0.36536109 -514.14349 0 184300 -514.14349 -514.14349 -0.69171946 -1.2080295 -0.17557979 -0.69154912 -514.14349 0 184400 -514.14349 -514.14349 -0.15484749 -0.12834961 -0.11776687 -0.218426 -514.14349 0 184493 -514.14349 -514.14349 -0.0044821952 -0.0016915481 -0.035727855 0.023972818 -514.14349 0 Loop time of 0.487721 on 1 procs for 426 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 = -514.142242615 -514.143491631 -514.143491631 Force two-norm initial, final = 0.550527 3.79046e-05 Force max component initial, final = 0.505081 2.8258e-05 Final line search alpha, max atom move = 1 2.8258e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40934 | 0.40934 | 0.40934 | 0.0 | 83.93 Neigh | 0.020179 | 0.020179 | 0.020179 | 0.0 | 4.14 Comm | 0.01451 | 0.01451 | 0.01451 | 0.0 | 2.98 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.09 Other | | 0.04317 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 184493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184493 -514.11094 -514.11094 111.5834 -33.941244 -29.36018 398.05164 -514.11094 0 184500 -514.11133 -514.11133 -7.202209 -49.203772 -46.784507 74.381652 -514.11133 0 184600 -514.11141 -514.11141 1.7350628 2.1484485 0.86108438 2.1956557 -514.11141 0 184700 -514.11141 -514.11141 1.1513056 2.298128 0.023472996 1.1323158 -514.11141 0 184800 -514.11141 -514.11141 0.14645075 0.059508462 0.24664673 0.13319706 -514.11141 0 184900 -514.11141 -514.11141 0.11646312 0.10342259 0.15197995 0.093986804 -514.11141 0 185000 -514.11141 -514.11141 0.0045172778 0.0011696433 0.0085420846 0.0038401054 -514.11141 0 185100 -514.11141 -514.11141 5.3709536e-05 3.0840719e-05 6.241963e-05 6.786826e-05 -514.11141 0 185168 -514.11141 -514.11141 4.8672775e-06 6.7834913e-06 1.1463385e-05 -3.6450439e-06 -514.11141 0 Loop time of 0.751624 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 = -514.110937536 -514.111412583 -514.111412583 Force two-norm initial, final = 0.342628 1.20324e-08 Force max component initial, final = 0.314827 9.06729e-09 Final line search alpha, max atom move = 1 9.06729e-09 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64234 | 0.64234 | 0.64234 | 0.0 | 85.46 Neigh | 0.018757 | 0.018757 | 0.018757 | 0.0 | 2.50 Comm | 0.021685 | 0.021685 | 0.021685 | 0.0 | 2.89 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.09 Other | | 0.06801 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 185168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185168 -514.09917 -514.09917 63.010422 -11.431629 -3.9477175 204.41061 -514.09917 0 185200 -514.09927 -514.09927 -0.92330923 -0.7645314 -1.0015331 -1.0038632 -514.09927 0 185300 -514.09927 -514.09927 -0.12817574 -0.027262579 -0.28020183 -0.07706281 -514.09927 0 185400 -514.09927 -514.09927 -0.00053294737 0.0074843287 0.011217992 -0.020301163 -514.09927 0 185431 -514.09927 -514.09927 -0.00033448154 -0.00079805678 0.0003297699 -0.00053515774 -514.09927 0 Loop time of 0.291466 on 1 procs for 263 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 = -514.099167824 -514.099273552 -514.099273552 Force two-norm initial, final = 0.172579 1.03936e-06 Force max component initial, final = 0.161684 6.31266e-07 Final line search alpha, max atom move = 1 6.31266e-07 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24566 | 0.24566 | 0.24566 | 0.0 | 84.28 Neigh | 0.011212 | 0.011212 | 0.011212 | 0.0 | 3.85 Comm | 0.0086145 | 0.0086145 | 0.0086145 | 0.0 | 2.96 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.08 Other | | 0.02568 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 185431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185431 -514.10773 -514.10773 36.776969 54.526866 38.787477 17.016564 -514.10773 0 185500 -514.10778 -514.10778 0.26515654 2.05823 -0.4631043 -0.79965606 -514.10778 0 185600 -514.10778 -514.10778 0.25346046 0.0055553506 0.91064605 -0.15582002 -514.10778 0 185700 -514.10778 -514.10778 -0.069359503 -0.23281217 -0.15572631 0.18045997 -514.10778 0 185800 -514.10778 -514.10778 0.061440817 0.15664997 0.03680594 -0.0091334588 -514.10778 0 185900 -514.10778 -514.10778 -0.0051115556 0.0069320016 -0.0098918207 -0.012374848 -514.10778 0 186000 -514.10778 -514.10778 0.00012204821 0.00017955136 0.00017986616 6.7271087e-06 -514.10778 0 186100 -514.10778 -514.10778 -9.6997353e-08 -2.3943404e-07 -2.4067593e-07 1.8911791e-07 -514.10778 0 186123 -514.10778 -514.10778 6.1538232e-07 8.0237049e-07 7.6424751e-07 2.7952896e-07 -514.10778 0 Loop time of 0.788937 on 1 procs for 692 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 = -514.107727662 -514.107780486 -514.107780486 Force two-norm initial, final = 0.0723927 9.51962e-10 Force max component initial, final = 0.043131 6.34681e-10 Final line search alpha, max atom move = 1 6.34681e-10 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68766 | 0.68766 | 0.68766 | 0.0 | 87.16 Neigh | 0.0040228 | 0.0040228 | 0.0040228 | 0.0 | 0.51 Comm | 0.022345 | 0.022345 | 0.022345 | 0.0 | 2.83 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.10 Other | | 0.07398 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 186123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186123 -514.13654 -514.13654 -48.098607 41.724567 58.018685 -244.03907 -514.13654 0 186200 -514.1369 -514.1369 -1.5816395 1.8642813 -1.3384482 -5.2707515 -514.1369 0 186300 -514.13691 -514.13691 -0.34159924 -0.45438373 -0.92962428 0.35921028 -514.13691 0 186400 -514.13691 -514.13691 -0.25197777 0.60707079 -0.2269387 -1.1360654 -514.13691 0 186500 -514.13691 -514.13691 -0.040116601 0.060654227 -0.094039063 -0.086964966 -514.13691 0 186600 -514.13691 -514.13691 -0.0016850504 0.030092658 -0.016096837 -0.019050972 -514.13691 0 186700 -514.13691 -514.13691 -0.011621392 -0.0048313957 -0.022344176 -0.0076886053 -514.13691 0 186800 -514.13691 -514.13691 -0.00022934241 -0.00012994575 -0.001101212 0.00054313049 -514.13691 0 186900 -514.13691 -514.13691 1.725286e-07 1.6339712e-07 1.6211097e-07 1.9207771e-07 -514.13691 0 186970 -514.13691 -514.13691 1.0778364e-08 8.3221812e-09 2.6185814e-08 -2.172903e-09 -514.13691 0 Loop time of 0.955497 on 1 procs for 847 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 = -514.136544853 -514.136908736 -514.136908736 Force two-norm initial, final = 0.231613 3.0464e-11 Force max component initial, final = 0.193039 2.07124e-11 Final line search alpha, max atom move = 1 2.07124e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81392 | 0.81392 | 0.81392 | 0.0 | 85.18 Neigh | 0.02614 | 0.02614 | 0.02614 | 0.0 | 2.74 Comm | 0.027793 | 0.027793 | 0.027793 | 0.0 | 2.91 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.09 Other | | 0.08663 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 186970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186970 -514.18497 -514.18497 -149.15483 26.559185 62.087387 -536.11107 -514.18497 0 187000 -514.18603 -514.18603 -9.683888 -4.1253603 -12.663119 -12.263185 -514.18603 0 187100 -514.18608 -514.18608 -1.2202592 8.7177955 -0.72006121 -11.658512 -514.18608 0 187200 -514.18608 -514.18608 -3.0923662 -2.3063921 -2.993338 -3.9773684 -514.18608 0 187300 -514.18608 -514.18608 1.2091264 0.89247202 0.35338992 2.3815174 -514.18608 0 187400 -514.18608 -514.18608 0.057203462 0.28513754 0.048860037 -0.16238719 -514.18608 0 187500 -514.18608 -514.18608 0.001048483 0.0044920038 -0.0034498462 0.0021032914 -514.18608 0 187600 -514.18608 -514.18608 1.9848804e-05 2.0476857e-05 1.4606064e-05 2.4463491e-05 -514.18608 0 187700 -514.18608 -514.18608 -2.0471276e-07 3.0687337e-07 -1.5944689e-07 -7.6156475e-07 -514.18608 0 187784 -514.18608 -514.18608 5.656551e-09 7.7444632e-09 -2.3157619e-09 1.1540952e-08 -514.18608 0 Loop time of 0.917513 on 1 procs for 814 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 = -514.184970607 -514.186084109 -514.186084109 Force two-norm initial, final = 0.467938 1.19089e-11 Force max component initial, final = 0.424055 9.12867e-12 Final line search alpha, max atom move = 1 9.12867e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77208 | 0.77208 | 0.77208 | 0.0 | 84.15 Neigh | 0.036536 | 0.036536 | 0.036536 | 0.0 | 3.98 Comm | 0.02752 | 0.02752 | 0.02752 | 0.0 | 3.00 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.09 Other | | 0.08039 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 187784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187784 -514.25309 -514.25309 -266.19952 49.601846 66.600938 -914.80134 -514.25309 0 187800 -514.25554 -514.25554 115.13921 65.348193 232.27546 47.793989 -514.25554 0 187900 -514.25576 -514.25576 4.8075905 1.5322623 9.3453135 3.5451957 -514.25576 0 188000 -514.25577 -514.25577 -0.65144889 -0.90893413 -0.52868408 -0.51672846 -514.25577 0 188100 -514.25577 -514.25577 -0.0040984703 -0.0070319089 -0.016923055 0.011659553 -514.25577 0 188200 -514.25577 -514.25577 -0.001467275 -0.0067605418 0.0010646216 0.0012940951 -514.25577 0 Loop time of 0.455971 on 1 procs for 416 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 = -514.253094819 -514.255768402 -514.255768402 Force two-norm initial, final = 0.778126 5.53023e-06 Force max component initial, final = 0.723513 5.34585e-06 Final line search alpha, max atom move = 1 5.34585e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37229 | 0.37229 | 0.37229 | 0.0 | 81.65 Neigh | 0.031149 | 0.031149 | 0.031149 | 0.0 | 6.83 Comm | 0.014005 | 0.014005 | 0.014005 | 0.0 | 3.07 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.08 Other | | 0.03805 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 60 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 : 188200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188200 -514.34318 -514.34318 -336.91815 173.38665 93.498893 -1277.64 -514.34318 0 188300 -514.34788 -514.34788 1.4248482 -2.0014618 -0.80536651 7.081373 -514.34788 0 188400 -514.34788 -514.34788 -2.0237881 2.5363063 -6.6478721 -1.9597985 -514.34788 0 188500 -514.34788 -514.34788 -0.78686212 -1.9024549 -1.3313088 0.87317732 -514.34788 0 188600 -514.34788 -514.34788 -0.25026857 -0.37752985 -0.27221441 -0.10106145 -514.34788 0 188686 -514.34788 -514.34788 -0.011781244 0.0072954292 -0.018199076 -0.024440086 -514.34788 0 Loop time of 0.533283 on 1 procs for 486 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 = -514.343182584 -514.347882862 -514.347882862 Force two-norm initial, final = 1.08444 2.52105e-05 Force max component initial, final = 1.01028 1.93267e-05 Final line search alpha, max atom move = 1 1.93267e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44573 | 0.44573 | 0.44573 | 0.0 | 83.58 Neigh | 0.024565 | 0.024565 | 0.024565 | 0.0 | 4.61 Comm | 0.015954 | 0.015954 | 0.015954 | 0.0 | 2.99 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.09 Other | | 0.04647 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 188686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188686 -514.45687 -514.45687 -315.91402 439.83851 138.43473 -1526.0153 -514.45687 0 188700 -514.46211 -514.46211 -52.622098 155.61667 -169.10398 -144.37898 -514.46211 0 188800 -514.46314 -514.46314 -21.863495 -30.415889 -15.832673 -19.341923 -514.46314 0 188900 -514.46317 -514.46317 6.0450718 -0.034035166 2.1496283 16.019622 -514.46317 0 189000 -514.46317 -514.46317 -3.2992048 -2.3396576 -2.5789014 -4.9790554 -514.46317 0 189100 -514.46317 -514.46317 -0.65402766 -1.1687291 0.11385187 -0.90720573 -514.46317 0 189200 -514.46317 -514.46317 -0.17537153 -0.2562369 -0.037144526 -0.23273317 -514.46317 0 189300 -514.46317 -514.46317 -0.10449427 -0.25708622 -0.063846895 0.0074503059 -514.46317 0 189400 -514.46317 -514.46317 -0.07358165 -0.065655697 -0.085810217 -0.069279037 -514.46317 0 189500 -514.46317 -514.46317 0.00017612985 0.00033376913 8.4263004e-05 0.00011035742 -514.46317 0 189563 -514.46317 -514.46317 -1.4782927e-05 -7.2565772e-05 5.6578917e-05 -2.8361927e-05 -514.46317 0 Loop time of 1.04414 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 = -514.4568717 -514.463173164 -514.463173164 Force two-norm initial, final = 1.32685 8.79402e-08 Force max component initial, final = 1.20638 5.73436e-08 Final line search alpha, max atom move = 1 5.73436e-08 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83042 | 0.83042 | 0.83042 | 0.0 | 79.53 Neigh | 0.090747 | 0.090747 | 0.090747 | 0.0 | 8.69 Comm | 0.033177 | 0.033177 | 0.033177 | 0.0 | 3.18 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.08 Other | | 0.08873 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 179 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189563 -514.59284 -514.59284 -283.72859 695.89553 161.50246 -1708.5838 -514.59284 0 189600 -514.60024 -514.60024 -9.6890978 63.651433 -34.143625 -58.575101 -514.60024 0 189700 -514.60064 -514.60064 -0.70151019 -16.173451 -21.167662 35.236583 -514.60064 0 189800 -514.60072 -514.60072 -15.709215 -25.03287 -24.363788 2.2690118 -514.60072 0 189900 -514.60073 -514.60073 -9.6754176 -13.380508 -13.409972 -2.2357729 -514.60073 0 190000 -514.60073 -514.60073 0.63043173 0.27793499 0.50270103 1.1106592 -514.60073 0 190100 -514.60073 -514.60073 0.10760635 0.094272906 -0.11512212 0.34366828 -514.60073 0 190200 -514.60073 -514.60073 0.18766272 0.58795995 0.30674898 -0.33172079 -514.60073 0 190300 -514.60073 -514.60073 0.0011081844 0.0089205775 0.013100843 -0.018696868 -514.60073 0 190369 -514.60073 -514.60073 -0.0070417015 -0.012096104 -0.0011757194 -0.0078532812 -514.60073 0 Loop time of 1.11287 on 1 procs for 806 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 = -514.592838554 -514.600730082 -514.600730082 Force two-norm initial, final = 1.53381 1.15686e-05 Force max component initial, final = 1.35038 9.55544e-06 Final line search alpha, max atom move = 1 9.55544e-06 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79085 | 0.79085 | 0.79085 | 0.0 | 71.06 Neigh | 0.19545 | 0.19545 | 0.19545 | 0.0 | 17.56 Comm | 0.03973 | 0.03973 | 0.03973 | 0.0 | 3.57 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.08 Other | | 0.08578 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4405 ave 4405 max 4405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 377 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190369 -514.74964 -514.74964 -370.94682 733.70844 125.00502 -1971.5539 -514.74964 0 190400 -514.75947 -514.75947 -27.145659 223.14005 -176.7998 -127.77723 -514.75947 0 190500 -514.76015 -514.76015 -1.8963123 -0.60900534 -2.945363 -2.1345686 -514.76015 0 190600 -514.76015 -514.76015 4.7188526 3.8720006 7.4581663 2.826391 -514.76015 0 190700 -514.76015 -514.76015 1.8735089 4.6631188 0.92370544 0.033702523 -514.76015 0 190800 -514.76015 -514.76015 0.36851131 0.3833036 0.19576842 0.52646191 -514.76015 0 190900 -514.76015 -514.76015 0.45357219 0.546657 0.80068798 0.013371608 -514.76015 0 191000 -514.76015 -514.76015 0.39876141 0.4528693 0.56373914 0.1796758 -514.76015 0 191100 -514.76015 -514.76015 -0.20266577 -0.22468502 -0.013417546 -0.36989476 -514.76015 0 191145 -514.76015 -514.76015 -0.013333883 0.017852432 -0.016172102 -0.04168198 -514.76015 0 Loop time of 0.912065 on 1 procs for 776 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 = -514.749640158 -514.76015252 -514.76015252 Force two-norm initial, final = 1.74504 8.88703e-05 Force max component initial, final = 1.55786 3.2944e-05 Final line search alpha, max atom move = 1 3.2944e-05 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76216 | 0.76216 | 0.76216 | 0.0 | 83.56 Neigh | 0.040052 | 0.040052 | 0.040052 | 0.0 | 4.39 Comm | 0.027036 | 0.027036 | 0.027036 | 0.0 | 2.96 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.09 Other | | 0.0818 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 73 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 : 191145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191145 -514.92548 -514.92548 -474.33045 613.29849 104.85565 -2141.1455 -514.92548 0 191200 -514.93727 -514.93727 -23.907126 -86.32649 -109.25279 123.8579 -514.93727 0 191300 -514.93765 -514.93765 -85.934496 -51.872117 -49.098676 -156.83269 -514.93765 0 191400 -514.93774 -514.93774 -14.893623 -2.5959652 -1.8554522 -40.229452 -514.93774 0 191500 -514.93775 -514.93775 -1.5347815 -3.3060708 -4.6844835 3.3862098 -514.93775 0 191600 -514.93775 -514.93775 0.29123468 -0.081942161 1.4084825 -0.45283631 -514.93775 0 191700 -514.93775 -514.93775 -5.956073e-05 0.00093159281 0.0026623158 -0.0037725908 -514.93775 0 191780 -514.93775 -514.93775 1.3509277e-06 0.00018361169 -0.00026986708 9.0308167e-05 -514.93775 0 Loop time of 0.974154 on 1 procs for 635 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 = -514.925481968 -514.937750013 -514.937750013 Force two-norm initial, final = 1.85093 3.81699e-07 Force max component initial, final = 1.69139 2.13131e-07 Final line search alpha, max atom move = 1 2.13131e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61785 | 0.61785 | 0.61785 | 0.0 | 63.42 Neigh | 0.25064 | 0.25064 | 0.25064 | 0.0 | 25.73 Comm | 0.037669 | 0.037669 | 0.037669 | 0.0 | 3.87 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.07 Other | | 0.06724 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 480 Dangerous builds = 403 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191780 -515.11159 -515.11159 -564.18395 384.3447 124.39827 -2201.2948 -515.11159 0 191800 -515.12331 -515.12331 171.41028 178.24595 95.654785 240.33011 -515.12331 0 191900 -515.12436 -515.12436 67.280052 73.398493 103.72289 24.718769 -515.12436 0 192000 -515.1244 -515.1244 0.63882369 -0.028244512 1.3535 0.59121555 -515.1244 0 192100 -515.1244 -515.1244 1.616148 1.5968645 1.8147547 1.4368249 -515.1244 0 192200 -515.1244 -515.1244 -0.00049844702 -0.00042973731 -0.00052034619 -0.00054525757 -515.1244 0 192236 -515.1244 -515.1244 6.1211642e-06 -0.00031304195 0.00056003129 -0.00022862584 -515.1244 0 Loop time of 0.555515 on 1 procs for 456 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 = -515.111591602 -515.124396736 -515.124396736 Force two-norm initial, final = 1.86306 6.56989e-07 Force max component initial, final = 1.73836 4.42132e-07 Final line search alpha, max atom move = 1 4.42132e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42781 | 0.42781 | 0.42781 | 0.0 | 77.01 Neigh | 0.063926 | 0.063926 | 0.063926 | 0.0 | 11.51 Comm | 0.01819 | 0.01819 | 0.01819 | 0.0 | 3.27 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.09 Other | | 0.04498 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 Neighbor list builds = 128 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 : 192236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192236 -515.2959 -515.2959 -638.48447 86.680692 148.7068 -2150.8409 -515.2959 0 192300 -515.30815 -515.30815 -4.4289581 -60.372238 -40.355887 87.441251 -515.30815 0 192400 -515.30836 -515.30836 -5.8949823 2.0857639 2.3467884 -22.117499 -515.30836 0 192500 -515.3084 -515.3084 7.0478929 22.782723 25.221479 -26.860524 -515.3084 0 192600 -515.30841 -515.30841 2.1675118 2.5713272 1.1126724 2.8185358 -515.30841 0 192700 -515.30841 -515.30841 -0.09697022 -0.084876738 -0.14424973 -0.061784194 -515.30841 0 192800 -515.30841 -515.30841 -0.13578019 -0.26871078 -0.083114682 -0.055515103 -515.30841 0 192861 -515.30841 -515.30841 0.047492533 0.010003174 0.052100725 0.080373699 -515.30841 0 Loop time of 0.887452 on 1 procs for 625 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 = -515.295901233 -515.30841199 -515.30841199 Force two-norm initial, final = 1.80297 0.000120939 Force max component initial, final = 1.69798 6.34636e-05 Final line search alpha, max atom move = 1 6.34636e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60202 | 0.60202 | 0.60202 | 0.0 | 67.84 Neigh | 0.18793 | 0.18793 | 0.18793 | 0.0 | 21.18 Comm | 0.032683 | 0.032683 | 0.032683 | 0.0 | 3.68 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.07 Other | | 0.0641 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 Neighbor list builds = 372 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192861 -515.46685 -515.46685 -686.53399 -206.04117 161.70357 -2015.2644 -515.46685 0 192900 -515.4781 -515.4781 72.365421 56.134605 47.594088 113.36757 -515.4781 0 193000 -515.47847 -515.47847 -15.463782 11.60518 -46.445574 -11.550953 -515.47847 0 193100 -515.47848 -515.47848 0.058488879 -0.23824462 0.033088484 0.38062277 -515.47848 0 193200 -515.47848 -515.47848 0.044458186 0.048720833 0.037507432 0.047146294 -515.47848 0 193284 -515.47848 -515.47848 -0.00024036301 -0.00043246901 -3.4391809e-05 -0.0002542282 -515.47848 0 Loop time of 0.53354 on 1 procs for 423 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 = -515.466849503 -515.478477766 -515.478477766 Force two-norm initial, final = 1.70299 4.78752e-07 Force max component initial, final = 1.59044 3.41166e-07 Final line search alpha, max atom move = 1 3.41166e-07 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42399 | 0.42399 | 0.42399 | 0.0 | 79.47 Neigh | 0.046576 | 0.046576 | 0.046576 | 0.0 | 8.73 Comm | 0.016872 | 0.016872 | 0.016872 | 0.0 | 3.16 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.09 Other | | 0.04555 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 Neighbor list builds = 88 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 : 193284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193284 -515.6134 -515.6134 -659.68412 -421.34986 194.06043 -1751.7629 -515.6134 0 193300 -515.62228 -515.62228 -58.435094 -61.411048 -63.848291 -50.045942 -515.62228 0 193400 -515.62302 -515.62302 -19.995315 11.470472 -9.060701 -62.395715 -515.62302 0 193500 -515.62307 -515.62307 -14.525559 -4.5125157 -2.9178965 -36.146263 -515.62307 0 193600 -515.6231 -515.6231 -7.3053552 -2.528606 -1.7505363 -17.636923 -515.6231 0 193700 -515.6231 -515.6231 0.64797053 -0.46723557 1.4496491 0.96149808 -515.6231 0 193800 -515.6231 -515.6231 -0.13416686 0.74167635 -0.60072415 -0.54345278 -515.6231 0 193900 -515.6231 -515.6231 -0.66190021 -0.7082375 -1.5812747 0.30381157 -515.6231 0 194000 -515.6231 -515.6231 0.49181751 0.93308 1.2346518 -0.69227926 -515.6231 0 194100 -515.6231 -515.6231 0.0036900216 -0.18344121 0.093438585 0.10107269 -515.6231 0 194200 -515.6231 -515.6231 -0.0025727655 -0.0018869282 -0.0028306396 -0.0030007286 -515.6231 0 194300 -515.6231 -515.6231 3.5828608e-07 9.4128522e-07 2.0867032e-05 -2.0733459e-05 -515.6231 0 194400 -515.6231 -515.6231 1.1230097e-07 5.1195343e-08 2.8561324e-08 2.5714626e-07 -515.6231 0 194489 -515.6231 -515.6231 2.1321314e-09 5.3914534e-09 7.7706574e-09 -6.7657165e-09 -515.6231 0 Loop time of 1.60113 on 1 procs for 1205 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 = -515.613402335 -515.623104039 -515.623104039 Force two-norm initial, final = 1.5217 9.48691e-12 Force max component initial, final = 1.38204 6.12802e-12 Final line search alpha, max atom move = 1 6.12802e-12 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1563 | 1.1563 | 1.1563 | 0.0 | 72.21 Neigh | 0.2634 | 0.2634 | 0.2634 | 0.0 | 16.45 Comm | 0.056371 | 0.056371 | 0.056371 | 0.0 | 3.52 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.02 Modify | 0.0012422 | 0.0012422 | 0.0012422 | 0.0 | 0.08 Other | | 0.1235 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 Neighbor list builds = 502 Dangerous builds = 451 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194489 -515.7229 -515.7229 -476.00683 -485.38338 284.72743 -1227.3645 -515.7229 0 194500 -515.72802 -515.72802 82.411928 134.82789 42.975742 69.43215 -515.72802 0 194600 -515.72859 -515.72859 -16.497407 -4.0099951 -9.3592275 -36.122997 -515.72859 0 194700 -515.72861 -515.72861 2.0695242 2.7809295 2.0349459 1.3926971 -515.72861 0 194800 -515.72861 -515.72861 0.60114498 0.62185121 0.62338035 0.55820338 -515.72861 0 194900 -515.72861 -515.72861 -0.00041997923 -0.00019717143 -0.00063854782 -0.00042421845 -515.72861 0 195000 -515.72861 -515.72861 5.3380834e-06 -3.218294e-05 -1.5972724e-05 6.4169914e-05 -515.72861 0 195100 -515.72861 -515.72861 1.3934888e-08 1.2686179e-07 -6.0987152e-08 -2.406997e-08 -515.72861 0 195102 -515.72861 -515.72861 2.5641615e-08 1.6384292e-08 2.9662731e-08 3.0877822e-08 -515.72861 0 Loop time of 0.691259 on 1 procs for 613 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 = -515.722897472 -515.728606754 -515.728606754 Force two-norm initial, final = 1.13908 4.40656e-11 Force max component initial, final = 0.968031 2.43556e-11 Final line search alpha, max atom move = 1 2.43556e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56396 | 0.56396 | 0.56396 | 0.0 | 81.58 Neigh | 0.046223 | 0.046223 | 0.046223 | 0.0 | 6.69 Comm | 0.021237 | 0.021237 | 0.021237 | 0.0 | 3.07 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.08 Other | | 0.05913 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20162 ave 20162 max 20162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20162 Ave neighs/atom = 173.81 Neighbor list builds = 96 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 : 195102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195102 -515.77927 -515.77927 -130.23288 -434.08017 435.47713 -392.0956 -515.77927 0 195200 -515.78098 -515.78098 1.4754969 -2.5069952 -0.33026338 7.2637491 -515.78098 0 195300 -515.78101 -515.78101 -2.0262721 0.22571422 -2.0876719 -4.2168586 -515.78101 0 195400 -515.78101 -515.78101 -4.0059819 -2.0512348 -5.3613291 -4.6053818 -515.78101 0 195500 -515.78101 -515.78101 -0.052414772 0.26389378 0.025492666 -0.44663076 -515.78101 0 195600 -515.78101 -515.78101 0.0081831639 0.021123118 -0.038797802 0.042224176 -515.78101 0 195700 -515.78101 -515.78101 -0.00070562081 0.0034293425 -0.0001359094 -0.0054102955 -515.78101 0 195800 -515.78101 -515.78101 7.1953505e-06 -5.9036585e-07 8.6797816e-06 1.3496636e-05 -515.78101 0 195900 -515.78101 -515.78101 3.0727789e-07 5.5362569e-07 -1.8776337e-07 5.5597133e-07 -515.78101 0 195985 -515.78101 -515.78101 1.3165197e-08 1.768525e-09 2.1230649e-08 1.6496417e-08 -515.78101 0 Loop time of 1.02399 on 1 procs for 883 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 = -515.77927491 -515.781008774 -515.781008774 Force two-norm initial, final = 0.618994 2.68357e-11 Force max component initial, final = 0.343396 1.67371e-11 Final line search alpha, max atom move = 1 1.67371e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82496 | 0.82496 | 0.82496 | 0.0 | 80.56 Neigh | 0.077845 | 0.077845 | 0.077845 | 0.0 | 7.60 Comm | 0.032116 | 0.032116 | 0.032116 | 0.0 | 3.14 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.02 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.09 Other | | 0.0879 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20150 ave 20150 max 20150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20150 Ave neighs/atom = 173.707 Neighbor list builds = 156 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195985 -515.77821 -515.77821 241.75162 -379.80898 608.19421 496.86964 -515.77821 0 196000 -515.77915 -515.77915 9.5927392 3.4637339 14.520171 10.794313 -515.77915 0 196100 -515.77925 -515.77925 1.6857226 3.3325464 2.2107206 -0.4860991 -515.77925 0 196200 -515.77925 -515.77925 -0.65259277 -0.96371564 -1.1690683 0.17500568 -515.77925 0 196300 -515.77925 -515.77925 0.16625865 0.25314159 0.2015372 0.044097157 -515.77925 0 196400 -515.77925 -515.77925 -0.0085242111 -0.0032267356 -0.014326874 -0.0080190231 -515.77925 0 196500 -515.77925 -515.77925 -1.3768381e-06 3.7060017e-07 -2.9789779e-06 -1.5221365e-06 -515.77925 0 196600 -515.77925 -515.77925 2.5034881e-06 1.8637739e-06 2.2007386e-06 3.4459519e-06 -515.77925 0 196685 -515.77925 -515.77925 1.7183492e-09 5.6232961e-08 -2.5814399e-08 -2.5263515e-08 -515.77925 0 Loop time of 0.772261 on 1 procs for 700 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 = -515.778214561 -515.779253579 -515.779253579 Force two-norm initial, final = 0.707308 5.55046e-11 Force max component initial, final = 0.479573 4.43566e-11 Final line search alpha, max atom move = 1 4.43566e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66066 | 0.66066 | 0.66066 | 0.0 | 85.55 Neigh | 0.017102 | 0.017102 | 0.017102 | 0.0 | 2.21 Comm | 0.022929 | 0.022929 | 0.022929 | 0.0 | 2.97 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.10 Other | | 0.07069 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 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 : 196685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196685 -515.73432 -515.73432 369.1606 -515.42124 709.68799 913.21504 -515.73432 0 196700 -515.73633 -515.73633 -4.2937527 0.77103664 -19.448528 5.7962335 -515.73633 0 196800 -515.73655 -515.73655 30.17565 30.068818 31.79613 28.662003 -515.73655 0 196900 -515.73655 -515.73655 2.6042585 0.10294732 3.864693 3.8451351 -515.73655 0 197000 -515.73655 -515.73655 0.50671838 0.82650608 -0.18546024 0.87910931 -515.73655 0 197100 -515.73655 -515.73655 0.7588237 1.33656 0.44439555 0.49551556 -515.73655 0 197200 -515.73655 -515.73655 0.058073088 0.014271422 0.11904982 0.040898018 -515.73655 0 197226 -515.73655 -515.73655 0.039088186 0.079086189 -0.023537665 0.061716033 -515.73655 0 Loop time of 0.612879 on 1 procs for 541 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 = -515.73431508 -515.736553476 -515.736553476 Force two-norm initial, final = 1.02901 8.23962e-05 Force max component initial, final = 0.720168 6.23979e-05 Final line search alpha, max atom move = 1 6.23979e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50877 | 0.50877 | 0.50877 | 0.0 | 83.01 Neigh | 0.031203 | 0.031203 | 0.031203 | 0.0 | 5.09 Comm | 0.01854 | 0.01854 | 0.01854 | 0.0 | 3.03 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.09 Other | | 0.05371 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20158 ave 20158 max 20158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20158 Ave neighs/atom = 173.776 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 : 197226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197226 -515.65879 -515.65879 169.48263 -33.790734 -172.78466 715.02328 -515.65879 0 197300 -515.66074 -515.66074 0.89051631 3.8279927 -0.71444177 -0.44200196 -515.66074 0 197400 -515.66075 -515.66075 0.28441355 0.48344513 0.48511208 -0.11531655 -515.66075 0 197500 -515.66075 -515.66075 0.039095201 0.042765949 0.14260122 -0.068081562 -515.66075 0 197600 -515.66075 -515.66075 0.11208606 0.055346176 0.11529555 0.16561645 -515.66075 0 197700 -515.66075 -515.66075 3.1208466e-07 3.6276773e-05 -4.1247947e-05 5.9074276e-06 -515.66075 0 197800 -515.66075 -515.66075 2.0325513e-07 2.3891218e-07 1.5359951e-07 2.1725369e-07 -515.66075 0 197836 -515.66075 -515.66075 4.482214e-08 8.8511585e-08 5.07469e-08 -4.7920638e-09 -515.66075 0 Loop time of 0.674875 on 1 procs for 610 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 = -515.658785036 -515.66075188 -515.66075188 Force two-norm initial, final = 0.637417 8.50867e-11 Force max component initial, final = 0.56396 6.98165e-11 Final line search alpha, max atom move = 1 6.98165e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56038 | 0.56038 | 0.56038 | 0.0 | 83.03 Neigh | 0.034943 | 0.034943 | 0.034943 | 0.0 | 5.18 Comm | 0.020223 | 0.020223 | 0.020223 | 0.0 | 3.00 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.09 Other | | 0.05859 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20158 ave 20158 max 20158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20158 Ave neighs/atom = 173.776 Neighbor list builds = 62 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 : 197836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197836 -515.58063 -515.58063 352.64803 -684.50575 657.72583 1084.724 -515.58063 0 197900 -515.5838 -515.5838 40.643495 30.997002 52.238395 38.695088 -515.5838 0 198000 -515.58383 -515.58383 3.5961387 4.0961925 6.4880667 0.20415685 -515.58383 0 198100 -515.58384 -515.58384 0.14510445 0.48326333 -0.77996099 0.732011 -515.58384 0 198200 -515.58384 -515.58384 0.1104124 0.15647109 0.17190924 0.0028568673 -515.58384 0 198300 -515.58384 -515.58384 0.002365391 0.0027927818 0.0017420387 0.0025613524 -515.58384 0 198400 -515.58384 -515.58384 -5.8835267e-07 -3.4312896e-06 1.7835326e-06 -1.1730103e-07 -515.58384 0 198500 -515.58384 -515.58384 3.6204808e-09 5.4422498e-09 5.0270635e-09 3.9212906e-10 -515.58384 0 198503 -515.58384 -515.58384 3.8425452e-08 3.3078602e-08 2.2322474e-08 5.9875281e-08 -515.58384 0 Loop time of 0.753382 on 1 procs for 667 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 = -515.580625458 -515.58383706 -515.58383706 Force two-norm initial, final = 1.17964 5.69609e-11 Force max component initial, final = 0.8556 4.72237e-11 Final line search alpha, max atom move = 1 4.72237e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63293 | 0.63293 | 0.63293 | 0.0 | 84.01 Neigh | 0.030812 | 0.030812 | 0.030812 | 0.0 | 4.09 Comm | 0.022235 | 0.022235 | 0.022235 | 0.0 | 2.95 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.09 Other | | 0.0666 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 198503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198503 -515.49173 -515.49173 274.58062 -759.76271 597.26973 986.23483 -515.49173 0 198600 -515.49472 -515.49472 -8.2511989 -2.4245353 -24.32987 2.0008088 -515.49472 0 198700 -515.49472 -515.49472 -0.20803072 0.9646066 -2.6450262 1.0563274 -515.49472 0 198800 -515.49472 -515.49472 -0.00014707986 0.29349828 -0.0057564177 -0.2881831 -515.49472 0 198900 -515.49472 -515.49472 0.000229844 0.026110777 0.029570149 -0.054991394 -515.49472 0 199000 -515.49472 -515.49472 -1.8065648e-06 -4.8684945e-06 -1.1804987e-05 1.1253787e-05 -515.49472 0 199100 -515.49472 -515.49472 4.722004e-07 9.3753699e-07 6.5982081e-07 -1.807566e-07 -515.49472 0 199161 -515.49472 -515.49472 -7.760016e-08 -1.0352742e-07 -3.1220364e-08 -9.8052699e-08 -515.49472 0 Loop time of 0.720798 on 1 procs for 658 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 = -515.491734774 -515.494721031 -515.494721031 Force two-norm initial, final = 1.13364 1.17421e-10 Force max component initial, final = 0.778023 8.17091e-11 Final line search alpha, max atom move = 1 8.17091e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61412 | 0.61412 | 0.61412 | 0.0 | 85.20 Neigh | 0.021485 | 0.021485 | 0.021485 | 0.0 | 2.98 Comm | 0.020956 | 0.020956 | 0.020956 | 0.0 | 2.91 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.09 Other | | 0.06347 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 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 : 199161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199161 -515.3997 -515.3997 277.53511 -613.57009 513.56861 932.6068 -515.3997 0 199200 -515.40236 -515.40236 30.176559 10.742761 49.911555 29.875362 -515.40236 0 199300 -515.40243 -515.40243 -0.40511356 -1.7875086 1.5178653 -0.94569732 -515.40243 0 199400 -515.40243 -515.40243 -0.023609589 -0.089090236 0.19858276 -0.18032129 -515.40243 0 199500 -515.40243 -515.40243 0.00035355345 -0.17716784 0.17075592 0.0074725855 -515.40243 0 199600 -515.40243 -515.40243 0.0021805005 0.0028310031 0.0019730658 0.0017374326 -515.40243 0 199636 -515.40243 -515.40243 1.4752235e-05 -0.00014002903 0.00018101214 3.2736013e-06 -515.40243 0 Loop time of 0.530891 on 1 procs for 475 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 = -515.399698171 -515.402428354 -515.402428354 Force two-norm initial, final = 1.01715 1.86735e-07 Force max component initial, final = 0.735793 1.42799e-07 Final line search alpha, max atom move = 1 1.42799e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44228 | 0.44228 | 0.44228 | 0.0 | 83.31 Neigh | 0.026371 | 0.026371 | 0.026371 | 0.0 | 4.97 Comm | 0.015882 | 0.015882 | 0.015882 | 0.0 | 2.99 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.09 Other | | 0.04577 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20314 ave 20314 max 20314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20314 Ave neighs/atom = 175.121 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 : 199636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199636 -515.31232 -515.31232 372.20691 -277.85302 431.72656 962.74719 -515.31232 0 199700 -515.31488 -515.31488 5.521933 -10.689128 20.373734 6.8811933 -515.31488 0 199800 -515.31489 -515.31489 1.9945589 -0.23222062 6.4806913 -0.26479394 -515.31489 0 199900 -515.31489 -515.31489 -0.74972264 0.53872602 -1.3552718 -1.4326221 -515.31489 0 200000 -515.31489 -515.31489 0.10074251 -0.14378233 0.16814232 0.27786754 -515.31489 0 200100 -515.31489 -515.31489 -0.004807807 -0.0013262433 -0.0065094138 -0.0065877638 -515.31489 0 200200 -515.31489 -515.31489 -9.3553621e-06 -0.00010608085 -1.6119047e-05 9.4133811e-05 -515.31489 0 200300 -515.31489 -515.31489 1.4214873e-07 4.5556271e-08 8.9311365e-08 2.9157855e-07 -515.31489 0 200333 -515.31489 -515.31489 -5.6448138e-08 -4.7737037e-08 -6.548402e-08 -5.6123356e-08 -515.31489 0 Loop time of 0.762654 on 1 procs for 697 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 = -515.312318616 -515.314894848 -515.314894848 Force two-norm initial, final = 0.91054 8.16725e-11 Force max component initial, final = 0.759655 5.16728e-11 Final line search alpha, max atom move = 1 5.16728e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65281 | 0.65281 | 0.65281 | 0.0 | 85.60 Neigh | 0.018533 | 0.018533 | 0.018533 | 0.0 | 2.43 Comm | 0.022198 | 0.022198 | 0.022198 | 0.0 | 2.91 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.09 Other | | 0.06831 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20310 ave 20310 max 20310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20310 Ave neighs/atom = 175.086 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 : 200333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200333 -515.23691 -515.23691 475.88253 77.044447 347.10865 1003.4945 -515.23691 0 200400 -515.23927 -515.23927 -12.071068 -36.466354 -44.115204 44.368354 -515.23927 0 200500 -515.23928 -515.23928 1.3526799 1.5632417 0.6918602 1.8029377 -515.23928 0 200600 -515.23928 -515.23928 0.0063204871 0.048304378 0.014341476 -0.043684392 -515.23928 0 200700 -515.23928 -515.23928 -0.00080999783 -0.00070910581 -0.00082314098 -0.0008977467 -515.23928 0 200756 -515.23928 -515.23928 -8.0227333e-06 -7.3966587e-06 -8.2994485e-06 -8.3720928e-06 -515.23928 0 Loop time of 0.477741 on 1 procs for 423 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 = -515.236914746 -515.239281167 -515.239281167 Force two-norm initial, final = 0.882841 1.86245e-08 Force max component initial, final = 0.791937 6.60736e-09 Final line search alpha, max atom move = 1 6.60736e-09 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39732 | 0.39732 | 0.39732 | 0.0 | 83.17 Neigh | 0.023262 | 0.023262 | 0.023262 | 0.0 | 4.87 Comm | 0.014269 | 0.014269 | 0.014269 | 0.0 | 2.99 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.09 Other | | 0.04238 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20306 ave 20306 max 20306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20306 Ave neighs/atom = 175.052 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 : 200756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200756 -515.18015 -515.18015 497.48421 294.04608 251.25158 947.15497 -515.18015 0 200800 -515.18192 -515.18192 -2.2786066 -2.3083903 -8.6589927 4.1315631 -515.18192 0 200900 -515.18197 -515.18197 -0.49272194 0.45249841 -1.376957 -0.55370724 -515.18197 0 201000 -515.18197 -515.18197 -2.1589981 -3.374316 -3.519687 0.41700874 -515.18197 0 201100 -515.18197 -515.18197 -0.35455025 -0.9381217 -0.41650553 0.29097647 -515.18197 0 201200 -515.18197 -515.18197 0.0091516926 -0.0081100379 0.0033014244 0.032263691 -515.18197 0 201300 -515.18197 -515.18197 -0.00030877601 -0.00041806872 -7.6298439e-05 -0.00043196087 -515.18197 0 201400 -515.18197 -515.18197 1.1422409e-05 -1.238993e-05 2.0245741e-05 2.6411416e-05 -515.18197 0 201500 -515.18197 -515.18197 -7.4758926e-07 -4.3196653e-06 1.4266814e-06 6.502161e-07 -515.18197 0 201551 -515.18197 -515.18197 1.6007137e-09 3.6639373e-08 1.1952451e-08 -4.3789683e-08 -515.18197 0 Loop time of 0.922405 on 1 procs for 795 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 = -515.180153 -515.181967059 -515.181967059 Force two-norm initial, final = 0.837663 5.06468e-11 Force max component initial, final = 0.747646 3.45683e-11 Final line search alpha, max atom move = 1 3.45683e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7872 | 0.7872 | 0.7872 | 0.0 | 85.34 Neigh | 0.022775 | 0.022775 | 0.022775 | 0.0 | 2.47 Comm | 0.026833 | 0.026833 | 0.026833 | 0.0 | 2.91 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.09 Other | | 0.08456 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 201551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201551 -515.14787 -515.14787 394.89306 301.25915 141.08489 742.33515 -515.14787 0 201600 -515.14885 -515.14885 5.2103034 -6.6201555 13.820015 8.4310509 -515.14885 0 201700 -515.14888 -515.14888 0.37155659 0.46520355 0.4758592 0.17360703 -515.14888 0 201800 -515.14888 -515.14888 -0.095409851 -0.11229795 -0.16448481 -0.0094467905 -515.14888 0 201900 -515.14888 -515.14888 -0.049892477 -0.15566443 -0.035792178 0.041779177 -515.14888 0 201918 -515.14888 -515.14888 -0.0055126506 0.027470789 -0.020221954 -0.023786787 -515.14888 0 Loop time of 0.440433 on 1 procs for 367 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 = -515.147869839 -515.148879915 -515.148879915 Force two-norm initial, final = 0.659975 5.13249e-05 Force max component initial, final = 0.586117 2.16917e-05 Final line search alpha, max atom move = 1 2.16917e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36318 | 0.36318 | 0.36318 | 0.0 | 82.46 Neigh | 0.023865 | 0.023865 | 0.023865 | 0.0 | 5.42 Comm | 0.013461 | 0.013461 | 0.013461 | 0.0 | 3.06 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.09 Other | | 0.03947 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 201918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201918 -515.14404 -515.14404 138.24167 82.499208 -1.6198602 333.84567 -515.14404 0 202000 -515.14438 -515.14438 -8.1734978 -3.4209423 -10.768344 -10.331207 -515.14438 0 202100 -515.14439 -515.14439 0.83340047 0.98766538 0.92526487 0.58727115 -515.14439 0 202200 -515.14439 -515.14439 0.21293099 -0.028643025 0.27143971 0.39599629 -515.14439 0 202300 -515.14439 -515.14439 -0.0060177991 -0.057376619 -0.0026047394 0.041927961 -515.14439 0 202400 -515.14439 -515.14439 -5.2952948e-07 -2.1486401e-05 -3.2347364e-05 5.2245177e-05 -515.14439 0 202410 -515.14439 -515.14439 3.7068436e-06 3.5600117e-05 -5.6341809e-05 3.1862223e-05 -515.14439 0 Loop time of 0.567223 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 = -515.144038292 -515.144385589 -515.144385589 Force two-norm initial, final = 0.284329 7.7816e-08 Force max component initial, final = 0.263646 4.44997e-08 Final line search alpha, max atom move = 1 4.44997e-08 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48073 | 0.48073 | 0.48073 | 0.0 | 84.75 Neigh | 0.018208 | 0.018208 | 0.018208 | 0.0 | 3.21 Comm | 0.016424 | 0.016424 | 0.016424 | 0.0 | 2.90 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.10 Other | | 0.05119 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 202410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202410 -515.16602 -515.16602 -158.95162 -194.03237 -139.30535 -143.51713 -515.16602 0 202500 -515.16642 -515.16642 -14.28652 -19.625552 -18.216757 -5.0172517 -515.16642 0 202600 -515.16643 -515.16643 0.86617414 8.2885509 7.2655315 -12.95556 -515.16643 0 202700 -515.16643 -515.16643 2.9751889 3.1417632 3.0946338 2.6891698 -515.16643 0 202800 -515.16643 -515.16643 1.3808398 5.9385307 -1.9892433 0.19323207 -515.16643 0 202900 -515.16643 -515.16643 -0.014088415 0.034270367 -0.10083382 0.024298209 -515.16643 0 203000 -515.16643 -515.16643 0.0011668831 0.0026975152 0.0016074424 -0.00080430827 -515.16643 0 203100 -515.16643 -515.16643 -4.5008414e-05 -0.00027498609 -0.00031782419 0.00045778504 -515.16643 0 203200 -515.16643 -515.16643 -3.0172655e-08 -7.404268e-08 -1.5300437e-09 -1.4945241e-08 -515.16643 0 203216 -515.16643 -515.16643 1.0406041e-08 1.5376631e-08 -1.6138742e-11 1.585763e-08 -515.16643 0 Loop time of 0.940802 on 1 procs for 806 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 = -515.166021627 -515.166431775 -515.166431775 Force two-norm initial, final = 0.250074 2.97901e-11 Force max component initial, final = 0.153243 1.2523e-11 Final line search alpha, max atom move = 1 1.2523e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7779 | 0.7779 | 0.7779 | 0.0 | 82.68 Neigh | 0.051589 | 0.051589 | 0.051589 | 0.0 | 5.48 Comm | 0.028188 | 0.028188 | 0.028188 | 0.0 | 3.00 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.09 Other | | 0.0821 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 Neighbor list builds = 100 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 : 203216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203216 -515.20713 -515.20713 -337.11906 -292.11719 -246.67697 -472.56303 -515.20713 0 203300 -515.20817 -515.20817 5.00746 -2.1457172 -2.3345825 19.50268 -515.20817 0 203400 -515.20817 -515.20817 -4.6221516 -3.3777803 -3.8895613 -6.5991131 -515.20817 0 203500 -515.20818 -515.20818 0.40939188 2.5058972 2.2641103 -3.5418319 -515.20818 0 203600 -515.20818 -515.20818 -1.2998707 -2.2704425 -0.53433845 -1.0948312 -515.20818 0 203700 -515.20818 -515.20818 -0.17243733 -0.16926919 0.073855605 -0.42189839 -515.20818 0 203800 -515.20818 -515.20818 -0.10435456 -0.30790688 0.018156636 -0.023313435 -515.20818 0 203900 -515.20818 -515.20818 -0.17464081 -0.070588754 -0.26502908 -0.1883046 -515.20818 0 203949 -515.20818 -515.20818 -0.00076088187 -0.0019444001 -0.0036814409 0.0033431953 -515.20818 0 Loop time of 0.885703 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 = -515.207130263 -515.208177921 -515.208177921 Force two-norm initial, final = 0.51522 1.55432e-05 Force max component initial, final = 0.37319 4.5456e-06 Final line search alpha, max atom move = 1 4.5456e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72644 | 0.72644 | 0.72644 | 0.0 | 82.02 Neigh | 0.053757 | 0.053757 | 0.053757 | 0.0 | 6.07 Comm | 0.027023 | 0.027023 | 0.027023 | 0.0 | 3.05 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.09 Other | | 0.07754 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20278 ave 20278 max 20278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20278 Ave neighs/atom = 174.81 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 : 203949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203949 -515.26222 -515.26222 -400.0677 -187.54461 -332.28035 -680.37815 -515.26222 0 204000 -515.26389 -515.26389 -23.181691 -24.54938 -4.3153956 -40.680297 -515.26389 0 204100 -515.26394 -515.26394 -0.80664905 0.25981519 -2.0663793 -0.61338299 -515.26394 0 204200 -515.26394 -515.26394 -0.23558212 1.1899563 0.77030243 -2.6670051 -515.26394 0 204300 -515.26394 -515.26394 -0.1091469 -0.21544626 -0.15637456 0.044380131 -515.26394 0 204400 -515.26394 -515.26394 0.0018143661 0.0038446827 0.00039402348 0.0012043919 -515.26394 0 204500 -515.26394 -515.26394 3.5315839e-07 4.2501961e-07 1.7893194e-07 4.5552363e-07 -515.26394 0 204528 -515.26394 -515.26394 8.1366404e-09 -2.1755191e-08 -7.528242e-09 5.3693354e-08 -515.26394 0 Loop time of 0.659943 on 1 procs for 579 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 = -515.262215788 -515.263940161 -515.263940161 Force two-norm initial, final = 0.659346 6.1815e-11 Force max component initial, final = 0.537212 4.23913e-11 Final line search alpha, max atom move = 1 4.23913e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54734 | 0.54734 | 0.54734 | 0.0 | 82.94 Neigh | 0.03555 | 0.03555 | 0.03555 | 0.0 | 5.39 Comm | 0.019784 | 0.019784 | 0.019784 | 0.0 | 3.00 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.10 Other | | 0.05649 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 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 : 204528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204528 -515.32775 -515.32775 -390.42493 57.87612 -409.80318 -819.34773 -515.32775 0 204600 -515.33002 -515.33002 -32.534749 -23.55319 -28.346047 -45.705009 -515.33002 0 204700 -515.33004 -515.33004 1.5928175 3.9656593 -0.128187 0.94098017 -515.33004 0 204800 -515.33004 -515.33004 -1.1380375 -0.38971783 -1.4613963 -1.5629983 -515.33004 0 204900 -515.33004 -515.33004 1.449677 1.555255 1.0026657 1.7911101 -515.33004 0 205000 -515.33004 -515.33004 0.040163693 0.076340598 0.038944225 0.0052062572 -515.33004 0 205100 -515.33004 -515.33004 0.034626808 0.03270319 0.035825472 0.035351763 -515.33004 0 205126 -515.33004 -515.33004 -0.0052606016 -0.0055749509 -0.0051945423 -0.0050123115 -515.33004 0 Loop time of 0.718083 on 1 procs for 598 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 = -515.327747597 -515.33004007 -515.33004007 Force two-norm initial, final = 0.771829 8.2835e-06 Force max component initial, final = 0.646807 4.39982e-06 Final line search alpha, max atom move = 1 4.39982e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58842 | 0.58842 | 0.58842 | 0.0 | 81.94 Neigh | 0.045245 | 0.045245 | 0.045245 | 0.0 | 6.30 Comm | 0.021806 | 0.021806 | 0.021806 | 0.0 | 3.04 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.09 Other | | 0.06183 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20258 ave 20258 max 20258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20258 Ave neighs/atom = 174.638 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 : 205126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205126 -515.39983 -515.39983 -354.8517 331.02734 -480.09233 -915.49011 -515.39983 0 205200 -515.40253 -515.40253 -21.485164 -24.321958 -17.338377 -22.795158 -515.40253 0 205300 -515.40256 -515.40256 2.5311724 3.9320774 1.9814069 1.6800329 -515.40256 0 205400 -515.40257 -515.40257 -0.072463969 -0.4793528 0.52091302 -0.25895212 -515.40257 0 205424 -515.40257 -515.40257 -0.088106702 -0.12804131 0.0057670435 -0.14204584 -515.40257 0 Loop time of 0.402558 on 1 procs for 298 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 = -515.399832303 -515.402565463 -515.402565463 Force two-norm initial, final = 0.901435 0.000191562 Force max component initial, final = 0.722557 0.000112114 Final line search alpha, max atom move = 1 0.000112114 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29861 | 0.29861 | 0.29861 | 0.0 | 74.18 Neigh | 0.058027 | 0.058027 | 0.058027 | 0.0 | 14.41 Comm | 0.013599 | 0.013599 | 0.013599 | 0.0 | 3.38 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.08 Other | | 0.03193 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 205424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205424 -515.473 -515.473 -326.4558 528.74191 -550.33555 -957.77376 -515.473 0 205500 -515.47596 -515.47596 17.033764 21.333494 24.064282 5.7035157 -515.47596 0 205600 -515.47601 -515.47601 1.6008964 1.4546916 2.0169047 1.3310929 -515.47601 0 205700 -515.47601 -515.47601 1.3542076 0.7338946 2.45363 0.87509818 -515.47601 0 205800 -515.47601 -515.47601 -0.22546402 0.45934267 -1.9550011 0.81926636 -515.47601 0 205900 -515.47601 -515.47601 -0.021529896 -0.068546729 0.20095715 -0.19700011 -515.47601 0 206000 -515.47601 -515.47601 -4.7123019e-05 -0.00059458873 0.0005426783 -8.9458628e-05 -515.47601 0 206100 -515.47601 -515.47601 -5.2573086e-06 -7.4246574e-06 -4.443223e-05 3.6084961e-05 -515.47601 0 206195 -515.47601 -515.47601 -1.3952549e-08 1.2978684e-07 1.086483e-07 -2.8029279e-07 -515.47601 0 Loop time of 0.908507 on 1 procs for 771 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 = -515.473003632 -515.476008502 -515.476008502 Force two-norm initial, final = 1.00664 2.70469e-10 Force max component initial, final = 0.755787 2.21197e-10 Final line search alpha, max atom move = 1 2.21197e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7505 | 0.7505 | 0.7505 | 0.0 | 82.61 Neigh | 0.050264 | 0.050264 | 0.050264 | 0.0 | 5.53 Comm | 0.027334 | 0.027334 | 0.027334 | 0.0 | 3.01 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.09 Other | | 0.07944 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 Neighbor list builds = 96 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 : 206195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206195 -515.53995 -515.53995 -334.44773 556.72757 -594.52502 -965.54574 -515.53995 0 206200 -515.54215 -515.54215 -158.21497 300.23994 -357.2542 -417.63066 -515.54215 0 206300 -515.54299 -515.54299 -6.2144326 -7.4230066 5.2311347 -16.451426 -515.54299 0 206400 -515.543 -515.543 0.6320198 0.26206059 2.0609304 -0.42693157 -515.543 0 206500 -515.54301 -515.54301 0.043095065 0.092806967 0.27896002 -0.24248179 -515.54301 0 206600 -515.54301 -515.54301 0.13634291 0.0017555863 0.25363953 0.15363362 -515.54301 0 206615 -515.54301 -515.54301 -0.047241256 -0.047830518 -0.034878422 -0.059014827 -515.54301 0 Loop time of 0.533061 on 1 procs for 420 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 = -515.539948123 -515.543005386 -515.543005386 Force two-norm initial, final = 1.03353 6.72287e-05 Force max component initial, final = 0.761779 4.65644e-05 Final line search alpha, max atom move = 1 4.65644e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4186 | 0.4186 | 0.4186 | 0.0 | 78.53 Neigh | 0.051096 | 0.051096 | 0.051096 | 0.0 | 9.59 Comm | 0.017466 | 0.017466 | 0.017466 | 0.0 | 3.28 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.09 Other | | 0.04533 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20062 ave 20062 max 20062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20062 Ave neighs/atom = 172.948 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 : 206615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206615 -515.59032 -515.59032 -326.04074 482.02996 -570.69166 -889.46052 -515.59032 0 206700 -515.59295 -515.59295 8.357148 36.07032 -17.093513 6.0946365 -515.59295 0 206800 -515.593 -515.593 -0.29286647 0.84657981 -0.73419389 -0.99098534 -515.593 0 206900 -515.593 -515.593 0.36695747 0.83434413 0.1933695 0.07315878 -515.593 0 207000 -515.593 -515.593 0.034698671 0.057453134 -0.017243394 0.063886274 -515.593 0 207100 -515.593 -515.593 0.0097282074 0.050057763 0.019569843 -0.040442984 -515.593 0 207147 -515.593 -515.593 -0.00037167737 -0.0023513218 -0.007886455 0.0091227447 -515.593 0 Loop time of 0.625651 on 1 procs for 532 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 = -515.590324426 -515.592998072 -515.592998072 Force two-norm initial, final = 0.948956 1.08251e-05 Force max component initial, final = 0.701613 7.19666e-06 Final line search alpha, max atom move = 1 7.19666e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49902 | 0.49902 | 0.49902 | 0.0 | 79.76 Neigh | 0.054559 | 0.054559 | 0.054559 | 0.0 | 8.72 Comm | 0.01965 | 0.01965 | 0.01965 | 0.0 | 3.14 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.08 Other | | 0.0518 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20058 ave 20058 max 20058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20058 Ave neighs/atom = 172.914 Neighbor list builds = 114 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 : 207147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207147 -515.61125 -515.61125 -171.02821 473.34238 -464.30326 -522.12375 -515.61125 0 207200 -515.61247 -515.61247 16.014358 10.943467 -43.00908 80.108686 -515.61247 0 207300 -515.61256 -515.61256 -8.3206987 0.91323949 6.8560848 -32.731421 -515.61256 0 207400 -515.61258 -515.61258 -9.4820687 -0.84826611 -2.6330881 -24.964852 -515.61258 0 207500 -515.61258 -515.61258 0.28300425 -1.4343806 1.923998 0.35939528 -515.61258 0 207600 -515.61258 -515.61258 0.013226264 0.022644862 0.0088818279 0.0081521021 -515.61258 0 207652 -515.61258 -515.61258 0.0087726271 0.017832391 0.0038908737 0.0045946169 -515.61258 0 Loop time of 0.657018 on 1 procs for 505 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 = -515.611247694 -515.612584509 -515.612584509 Force two-norm initial, final = 0.686387 1.49158e-05 Force max component initial, final = 0.411773 1.40582e-05 Final line search alpha, max atom move = 1 1.40582e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48286 | 0.48286 | 0.48286 | 0.0 | 73.49 Neigh | 0.10065 | 0.10065 | 0.10065 | 0.0 | 15.32 Comm | 0.022471 | 0.022471 | 0.022471 | 0.0 | 3.42 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.08 Other | | 0.0504 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 Neighbor list builds = 209 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207652 -515.58668 -515.58668 208.00733 612.61572 -312.10196 323.50823 -515.58668 0 207700 -515.58799 -515.58799 1.0051136 -8.3593047 37.99542 -26.620774 -515.58799 0 207800 -515.58807 -515.58807 2.1568349 -4.035241 20.436741 -9.9309951 -515.58807 0 207900 -515.58807 -515.58807 0.15209619 0.61936203 -0.14090365 -0.022169813 -515.58807 0 208000 -515.58808 -515.58808 0.31860379 0.42318386 0.25870153 0.27392598 -515.58808 0 208100 -515.58808 -515.58808 -2.1219279e-05 -0.0002783421 -0.00026839867 0.00048308293 -515.58808 0 208200 -515.58808 -515.58808 6.6098033e-07 3.5437282e-06 -8.8690234e-07 -6.7388489e-07 -515.58808 0 208300 -515.58808 -515.58808 1.9699808e-08 2.7377436e-08 3.0042791e-08 1.6791975e-09 -515.58808 0 208319 -515.58808 -515.58808 4.7910749e-08 -6.782117e-08 1.0075692e-07 1.107965e-07 -515.58808 0 Loop time of 0.766629 on 1 procs for 667 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 = -515.586680591 -515.588075027 -515.588075027 Force two-norm initial, final = 0.628418 1.36428e-10 Force max component initial, final = 0.483089 8.73739e-11 Final line search alpha, max atom move = 1 8.73739e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63911 | 0.63911 | 0.63911 | 0.0 | 83.37 Neigh | 0.039815 | 0.039815 | 0.039815 | 0.0 | 5.19 Comm | 0.02236 | 0.02236 | 0.02236 | 0.0 | 2.92 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.08 Other | | 0.06455 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 Neighbor list builds = 78 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 : 208319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208319 -515.51183 -515.51183 636.15764 726.44816 -159.72497 1341.7497 -515.51183 0 208400 -515.51743 -515.51743 7.489203 -2.1252751 -27.949455 52.542339 -515.51743 0 208500 -515.51749 -515.51749 -6.2771501 -6.1887505 -8.3171084 -4.3255913 -515.51749 0 208600 -515.51749 -515.51749 -1.7525386 0.32768964 -4.1251334 -1.4601721 -515.51749 0 208700 -515.51749 -515.51749 -1.5766785 -6.5284067 -0.79688343 2.5952547 -515.51749 0 208800 -515.5175 -515.5175 -0.88956581 -1.4320618 -0.55011769 -0.68651797 -515.5175 0 208900 -515.5175 -515.5175 -0.15743769 -0.27975286 0.21268611 -0.40524631 -515.5175 0 209000 -515.5175 -515.5175 0.080235815 -0.00206448 0.37157004 -0.12879811 -515.5175 0 209100 -515.5175 -515.5175 -0.0013074691 -0.0046575508 -0.0029979299 0.0037330734 -515.5175 0 209200 -515.5175 -515.5175 -5.6398417e-07 2.1217672e-06 -2.6330823e-06 -1.1806374e-06 -515.5175 0 209293 -515.5175 -515.5175 3.8112174e-10 7.4335429e-09 -3.4784431e-08 2.8494253e-08 -515.5175 0 Loop time of 1.1584 on 1 procs for 974 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 = -515.51182885 -515.517495112 -515.517495112 Force two-norm initial, final = 1.2742 3.89024e-11 Force max component initial, final = 1.05817 2.74456e-11 Final line search alpha, max atom move = 1 2.74456e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95983 | 0.95983 | 0.95983 | 0.0 | 82.86 Neigh | 0.062517 | 0.062517 | 0.062517 | 0.0 | 5.40 Comm | 0.034643 | 0.034643 | 0.034643 | 0.0 | 2.99 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.08 Other | | 0.1002 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20054 ave 20054 max 20054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20054 Ave neighs/atom = 172.879 Neighbor list builds = 130 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 : 209293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209293 -515.40148 -515.40148 824.8376 638.97422 -84.850784 1920.3894 -515.40148 0 209300 -515.40909 -515.40909 -28.284124 -196.99984 -59.676501 171.82397 -515.40909 0 209400 -515.41139 -515.41139 -0.016075541 0.16011614 -0.61431587 0.4059731 -515.41139 0 209500 -515.41139 -515.41139 5.2662947 7.598716 4.2982896 3.9018785 -515.41139 0 209600 -515.41139 -515.41139 0.034326506 0.09110747 0.019857994 -0.0079859471 -515.41139 0 209700 -515.41139 -515.41139 -0.021731942 -0.10719176 0.10707809 -0.065082157 -515.41139 0 209800 -515.41139 -515.41139 -0.014989491 -0.061137193 -0.04400322 0.06017194 -515.41139 0 209821 -515.41139 -515.41139 0.0069073524 0.0047569253 -0.0018343893 0.017799521 -515.41139 0 Loop time of 0.605463 on 1 procs for 528 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 = -515.401478498 -515.411391847 -515.411391847 Force two-norm initial, final = 1.6885 1.51596e-05 Force max component initial, final = 1.515 1.40415e-05 Final line search alpha, max atom move = 1 1.40415e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51105 | 0.51105 | 0.51105 | 0.0 | 84.41 Neigh | 0.022789 | 0.022789 | 0.022789 | 0.0 | 3.76 Comm | 0.017688 | 0.017688 | 0.017688 | 0.0 | 2.92 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.09 Other | | 0.05327 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 209821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209821 -515.26813 -515.26813 772.09619 347.28059 -91.202677 2060.2107 -515.26813 0 209900 -515.27906 -515.27906 -28.998228 -13.795422 -33.186608 -40.012655 -515.27906 0 210000 -515.27918 -515.27918 0.97592267 -0.53817706 -1.4533262 4.9192713 -515.27918 0 210100 -515.27918 -515.27918 1.6295278 0.57549308 2.8644159 1.4486745 -515.27918 0 210200 -515.27919 -515.27919 0.016190501 -0.23802689 0.27877214 0.0078262555 -515.27919 0 210300 -515.27919 -515.27919 -0.01858506 0.0033736308 -0.027758984 -0.031369825 -515.27919 0 210400 -515.27919 -515.27919 8.7256787e-06 -5.3886109e-06 3.1950287e-05 -3.8463983e-07 -515.27919 0 210433 -515.27919 -515.27919 0.00014449033 0.00026255446 1.1663599e-05 0.00015925293 -515.27919 0 Loop time of 0.735573 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 = -515.268133465 -515.279185472 -515.279185472 Force two-norm initial, final = 1.75512 2.45162e-07 Force max component initial, final = 1.62595 2.07292e-07 Final line search alpha, max atom move = 1 2.07292e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59134 | 0.59134 | 0.59134 | 0.0 | 80.39 Neigh | 0.057455 | 0.057455 | 0.057455 | 0.0 | 7.81 Comm | 0.02248 | 0.02248 | 0.02248 | 0.0 | 3.06 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.09 Other | | 0.06353 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 Neighbor list builds = 111 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 : 210433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210433 -515.11583 -515.11583 635.28271 -46.494289 -115.20548 2067.5479 -515.11583 0 210500 -515.1268 -515.1268 10.261723 -9.1566239 -16.932974 56.874768 -515.1268 0 210600 -515.12688 -515.12688 -12.761508 -19.655204 -20.229551 1.6002317 -515.12688 0 210700 -515.12689 -515.12689 -9.878883 -14.281359 -14.985503 -0.36978602 -515.12689 0 210800 -515.1269 -515.1269 1.1400917 0.55964402 5.9655393 -3.1049083 -515.1269 0 210900 -515.1269 -515.1269 0.23645634 0.62372022 0.091849088 -0.0062002741 -515.1269 0 211000 -515.1269 -515.1269 0.00052438059 -0.047893237 -0.010081494 0.059547873 -515.1269 0 211100 -515.1269 -515.1269 -0.014588254 -0.023594661 -0.016457786 -0.0037123138 -515.1269 0 211200 -515.1269 -515.1269 -3.8805566e-05 -4.903568e-05 -4.5429648e-05 -2.1951369e-05 -515.1269 0 211226 -515.1269 -515.1269 -8.8665284e-05 -0.00021203396 5.6400301e-05 -0.00011036219 -515.1269 0 Loop time of 1.0746 on 1 procs for 793 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 = -515.115828624 -515.126899487 -515.126899487 Force two-norm initial, final = 1.74563 1.99084e-07 Force max component initial, final = 1.6323 1.67471e-07 Final line search alpha, max atom move = 1 1.67471e-07 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77293 | 0.77293 | 0.77293 | 0.0 | 71.93 Neigh | 0.18049 | 0.18049 | 0.18049 | 0.0 | 16.80 Comm | 0.03727 | 0.03727 | 0.03727 | 0.0 | 3.47 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.08 Other | | 0.08289 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 333 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211226 -514.9519 -514.9519 502.16915 -427.60033 -125.86438 2059.9722 -514.9519 0 211300 -514.96276 -514.96276 -16.616902 -32.61561 -11.184591 -6.0505051 -514.96276 0 211400 -514.96287 -514.96287 0.8820023 1.4731724 1.1374315 0.035402995 -514.96287 0 211500 -514.96287 -514.96287 -0.066150573 0.45480552 -0.042414815 -0.61084243 -514.96287 0 211600 -514.96287 -514.96287 6.2303567e-05 0.00082891255 -0.00021884967 -0.00042315218 -514.96287 0 211700 -514.96287 -514.96287 2.3886221e-05 1.7698366e-05 2.8020453e-05 2.5939845e-05 -514.96287 0 211800 -514.96287 -514.96287 2.2659965e-08 2.0131787e-08 1.2497934e-07 -7.7131226e-08 -514.96287 0 211849 -514.96287 -514.96287 -3.370961e-09 -1.2463937e-08 -7.4716387e-09 9.822693e-09 -514.96287 0 Loop time of 0.753797 on 1 procs for 623 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 = -514.951898807 -514.962866977 -514.962866977 Force two-norm initial, final = 1.77279 2.74521e-11 Force max component initial, final = 1.62676 9.84761e-12 Final line search alpha, max atom move = 1 9.84761e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6176 | 0.6176 | 0.6176 | 0.0 | 81.93 Neigh | 0.047299 | 0.047299 | 0.047299 | 0.0 | 6.27 Comm | 0.022943 | 0.022943 | 0.022943 | 0.0 | 3.04 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.09 Other | | 0.06517 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 211849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211849 -514.78773 -514.78773 403.51827 -703.53744 -124.00585 2038.0981 -514.78773 0 211900 -514.79816 -514.79816 -53.478731 -49.749238 -165.55876 54.871801 -514.79816 0 212000 -514.79832 -514.79832 1.2005637 11.297149 3.050805 -10.746263 -514.79832 0 212100 -514.79833 -514.79833 0.0044226799 0.016824002 0.11245509 -0.11601105 -514.79833 0 212200 -514.79833 -514.79833 -0.0030822164 -0.0033094072 -0.0033557268 -0.0025815154 -514.79833 0 212300 -514.79833 -514.79833 5.0654001e-06 1.3145432e-06 8.066514e-06 5.8151431e-06 -514.79833 0 212315 -514.79833 -514.79833 -6.7411824e-06 -7.0377711e-06 -1.315201e-05 -3.3766436e-08 -514.79833 0 Loop time of 0.578204 on 1 procs for 466 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 = -514.787732774 -514.798325571 -514.798325571 Force two-norm initial, final = 1.80716 1.19875e-08 Force max component initial, final = 1.60985 1.03899e-08 Final line search alpha, max atom move = 1 1.03899e-08 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45852 | 0.45852 | 0.45852 | 0.0 | 79.30 Neigh | 0.052185 | 0.052185 | 0.052185 | 0.0 | 9.03 Comm | 0.01835 | 0.01835 | 0.01835 | 0.0 | 3.17 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.09 Other | | 0.04853 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 94 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 : 212315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212315 -514.63468 -514.63468 307.55631 -837.39465 -150.62708 1910.6907 -514.63468 0 212400 -514.64378 -514.64378 35.70205 62.299877 -22.353416 67.15969 -514.64378 0 212500 -514.64381 -514.64381 0.095020053 -1.1640982 0.73522589 0.71393243 -514.64381 0 212600 -514.64381 -514.64381 -0.3490957 -0.79267639 -0.10726792 -0.14734279 -514.64381 0 212700 -514.64381 -514.64381 0.034945814 0.027948467 0.026542476 0.050346498 -514.64381 0 212800 -514.64381 -514.64381 0.001213032 0.0045242545 2.2817653e-05 -0.00090797607 -514.64381 0 212900 -514.64381 -514.64381 -4.3558463e-05 3.7248632e-05 -8.6560778e-05 -8.1363242e-05 -514.64381 0 213000 -514.64381 -514.64381 -8.4813834e-07 -9.3854704e-07 -1.02175e-06 -5.8411798e-07 -514.64381 0 213100 -514.64381 -514.64381 -6.875453e-09 -4.2947752e-08 -1.106101e-08 3.3382403e-08 -514.64381 0 213103 -514.64381 -514.64381 5.7285833e-09 8.61163e-09 1.8199176e-09 6.7542023e-09 -514.64381 0 Loop time of 0.898507 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 = -514.634682233 -514.643806791 -514.643806791 Force two-norm initial, final = 1.74197 1.17237e-11 Force max component initial, final = 1.50952 6.80689e-12 Final line search alpha, max atom move = 1 6.80689e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7606 | 0.7606 | 0.7606 | 0.0 | 84.65 Neigh | 0.03083 | 0.03083 | 0.03083 | 0.0 | 3.43 Comm | 0.026066 | 0.026066 | 0.026066 | 0.0 | 2.90 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.09 Other | | 0.08002 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 213103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213103 -514.49845 -514.49845 257.90319 -757.8684 -188.75223 1720.3302 -514.49845 0 213200 -514.50562 -514.50562 0.069095946 -23.04166 -1.728412 24.97736 -514.50562 0 213300 -514.50566 -514.50566 6.409639 14.653123 -5.8329248 10.408719 -514.50566 0 213400 -514.50566 -514.50566 -0.065009461 0.29050281 -0.1726674 -0.31286379 -514.50566 0 213500 -514.50566 -514.50566 -0.072906562 -0.12504308 -0.11125897 0.017582367 -514.50566 0 213600 -514.50566 -514.50566 1.0443915e-05 -5.8299175e-05 6.2252272e-05 2.7378649e-05 -514.50566 0 213657 -514.50566 -514.50566 2.3902318e-05 9.781839e-06 3.6002126e-05 2.5922989e-05 -514.50566 0 Loop time of 0.690919 on 1 procs for 554 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 = -514.498451797 -514.505657274 -514.505657274 Force two-norm initial, final = 1.57066 3.67374e-08 Force max component initial, final = 1.35936 2.84518e-08 Final line search alpha, max atom move = 1 2.84518e-08 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55762 | 0.55762 | 0.55762 | 0.0 | 80.71 Neigh | 0.051718 | 0.051718 | 0.051718 | 0.0 | 7.49 Comm | 0.021462 | 0.021462 | 0.021462 | 0.0 | 3.11 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.09 Other | | 0.05941 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 213657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213657 -514.38173 -514.38173 317.23645 -470.33798 -166.10367 1588.151 -514.38173 0 213700 -514.38764 -514.38764 13.075748 14.42663 13.045406 11.75521 -514.38764 0 213800 -514.38777 -514.38777 11.965128 20.847547 8.9329288 6.1149067 -514.38777 0 213900 -514.38777 -514.38777 -2.2777763 -5.1740615 -3.5338327 1.8745652 -514.38777 0 214000 -514.38777 -514.38777 -0.20730604 -0.62076211 0.96379462 -0.96495064 -514.38777 0 214100 -514.38777 -514.38777 0.093604477 0.20016943 0.10667008 -0.026026083 -514.38777 0 214200 -514.38777 -514.38777 0.031445386 0.014560165 0.029876984 0.049899008 -514.38777 0 214300 -514.38777 -514.38777 -0.063109409 -0.083904943 -0.04137103 -0.064052254 -514.38777 0 214400 -514.38777 -514.38777 -0.00074204479 -0.0006722035 -0.00078977314 -0.00076415772 -514.38777 0 214476 -514.38777 -514.38777 -2.546827e-08 -1.9629518e-08 -3.3277984e-09 -5.3447494e-08 -514.38777 0 Loop time of 0.972649 on 1 procs for 819 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 = -514.381733703 -514.387773118 -514.387773118 Force two-norm initial, final = 1.38823 1.57978e-09 Force max component initial, final = 1.25511 3.33315e-10 Final line search alpha, max atom move = 1 3.33315e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81936 | 0.81936 | 0.81936 | 0.0 | 84.24 Neigh | 0.037747 | 0.037747 | 0.037747 | 0.0 | 3.88 Comm | 0.028353 | 0.028353 | 0.028353 | 0.0 | 2.92 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.09 Other | | 0.08612 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 214476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214476 -514.28879 -514.28879 357.59572 -193.33421 -110.95862 1377.08 -514.28879 0 214500 -514.29332 -514.29332 -96.871273 -84.91605 -120.40665 -85.291114 -514.29332 0 214600 -514.29354 -514.29354 0.087894817 -0.9562078 -0.28481394 1.5047062 -514.29354 0 214700 -514.29355 -514.29355 -1.50285 -0.66697066 -0.97068516 -2.8708942 -514.29355 0 214800 -514.29355 -514.29355 0.0025587631 -0.018756831 0.0057585081 0.020674612 -514.29355 0 214844 -514.29355 -514.29355 -0.0057686226 -0.0049698947 -0.0055077487 -0.0068282243 -514.29355 0 Loop time of 0.445849 on 1 procs for 368 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 = -514.2887861 -514.293547665 -514.293547665 Force two-norm initial, final = 1.17133 8.92533e-06 Force max component initial, final = 1.08853 5.39714e-06 Final line search alpha, max atom move = 1 5.39714e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36143 | 0.36143 | 0.36143 | 0.0 | 81.07 Neigh | 0.03225 | 0.03225 | 0.03225 | 0.0 | 7.23 Comm | 0.013916 | 0.013916 | 0.013916 | 0.0 | 3.12 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.08 Other | | 0.03779 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 214844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214844 -514.22061 -514.22061 310.35766 -54.176606 -77.570807 1062.8204 -514.22061 0 214900 -514.22356 -514.22356 7.3562803 37.617946 -17.516156 1.967051 -514.22356 0 215000 -514.22361 -514.22361 2.8160814 4.2773026 2.7870725 1.3838692 -514.22361 0 215100 -514.22361 -514.22361 0.0040733003 -2.6969025 1.2029863 1.5061361 -514.22361 0 215200 -514.22361 -514.22361 0.018547684 0.33994812 -0.45723204 0.17292697 -514.22361 0 215300 -514.22361 -514.22361 0.0059706076 0.0026707555 0.013128822 0.0021122456 -514.22361 0 215400 -514.22361 -514.22361 0.0051075766 0.0080790125 0.0046697218 0.0025739955 -514.22361 0 215500 -514.22361 -514.22361 0.0011040083 0.0014105326 0.0017206226 0.00018086973 -514.22361 0 215600 -514.22361 -514.22361 -1.9837229e-07 -1.3810885e-07 -2.6710773e-07 -1.8990029e-07 -514.22361 0 215635 -514.22361 -514.22361 8.0565739e-08 1.4504779e-07 1.0369011e-08 8.6280412e-08 -514.22361 0 Loop time of 0.905211 on 1 procs for 791 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 = -514.220606739 -514.223607624 -514.223607624 Force two-norm initial, final = 0.900555 1.73531e-10 Force max component initial, final = 0.840309 1.14702e-10 Final line search alpha, max atom move = 1 1.14702e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76683 | 0.76683 | 0.76683 | 0.0 | 84.71 Neigh | 0.029832 | 0.029832 | 0.029832 | 0.0 | 3.30 Comm | 0.026348 | 0.026348 | 0.026348 | 0.0 | 2.91 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.09 Other | | 0.08122 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 215635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215635 -514.17413 -514.17413 166.57633 -80.714652 -77.831302 658.27495 -514.17413 0 215700 -514.17535 -514.17535 -1.582974 -0.87042047 -1.8499542 -2.0285474 -514.17535 0 215800 -514.17536 -514.17536 -0.18973881 -3.9337297 2.1211837 1.2433296 -514.17536 0 215900 -514.17536 -514.17536 -1.2646288 -0.27327282 -2.1285645 -1.3920491 -514.17536 0 216000 -514.17536 -514.17536 -0.19019939 1.1893462 -1.2218355 -0.53810889 -514.17536 0 216100 -514.17536 -514.17536 -0.021443101 -0.0054928531 -0.047049512 -0.011786938 -514.17536 0 216200 -514.17536 -514.17536 -0.00037407401 -0.00028730143 -0.00071217612 -0.00012274448 -514.17536 0 216300 -514.17536 -514.17536 -3.4001752e-06 -1.8803758e-06 -4.9625638e-06 -3.357586e-06 -514.17536 0 216400 -514.17536 -514.17536 2.2950087e-08 1.1416544e-07 1.7438454e-07 -2.1969972e-07 -514.17536 0 216451 -514.17536 -514.17536 1.9931416e-09 -7.4462906e-09 2.5656759e-09 1.0860039e-08 -514.17536 0 Loop time of 0.910965 on 1 procs for 816 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 = -514.174129308 -514.175358367 -514.175358367 Force two-norm initial, final = 0.567045 1.42626e-11 Force max component initial, final = 0.520561 8.58788e-12 Final line search alpha, max atom move = 1 8.58788e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77368 | 0.77368 | 0.77368 | 0.0 | 84.93 Neigh | 0.028826 | 0.028826 | 0.028826 | 0.0 | 3.16 Comm | 0.026404 | 0.026404 | 0.026404 | 0.0 | 2.90 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.09 Other | | 0.08105 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 216451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216451 -514.14623 -514.14623 80.825764 -93.771006 -59.213866 395.46216 -514.14623 0 216500 -514.14664 -514.14664 -1.8674585 0.17853053 -0.88311182 -4.8977943 -514.14664 0 216600 -514.14664 -514.14664 -0.28347641 -0.42947383 -0.46253789 0.041582507 -514.14664 0 216700 -514.14664 -514.14664 -0.0047806714 -0.020758746 0.013040946 -0.0066242137 -514.14664 0 216800 -514.14664 -514.14664 -0.0018557561 0.0021464657 0.0063906884 -0.014104422 -514.14664 0 216874 -514.14664 -514.14664 2.1393609e-05 -7.8719129e-05 0.00010149802 4.1401932e-05 -514.14664 0 Loop time of 0.444682 on 1 procs for 423 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 = -514.146227479 -514.146640611 -514.146640611 Force two-norm initial, final = 0.345696 1.07713e-07 Force max component initial, final = 0.312762 8.02774e-08 Final line search alpha, max atom move = 1 8.02774e-08 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38119 | 0.38119 | 0.38119 | 0.0 | 85.72 Neigh | 0.010681 | 0.010681 | 0.010681 | 0.0 | 2.40 Comm | 0.012866 | 0.012866 | 0.012866 | 0.0 | 2.89 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.09 Other | | 0.03945 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 216874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216874 -514.13687 -514.13687 57.499758 -28.086956 -5.6688175 206.25505 -514.13687 0 216900 -514.13696 -514.13696 5.4488006 -1.9392478 -15.257749 33.543399 -514.13696 0 217000 -514.13696 -514.13696 0.073042839 -0.031907838 0.28505238 -0.034016023 -514.13696 0 217050 -514.13696 -514.13696 0.089432355 -0.1639103 0.2540929 0.17811446 -514.13696 0 Loop time of 0.20314 on 1 procs for 176 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 = -514.136872549 -514.136963312 -514.136963312 Force two-norm initial, final = 0.172915 0.000299049 Force max component initial, final = 0.163131 0.000200973 Final line search alpha, max atom move = 1 0.000200973 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16921 | 0.16921 | 0.16921 | 0.0 | 83.30 Neigh | 0.0097485 | 0.0097485 | 0.0097485 | 0.0 | 4.80 Comm | 0.0062311 | 0.0062311 | 0.0062311 | 0.0 | 3.07 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.10 Other | | 0.01771 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 217050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217050 -514.14657 -514.14657 55.064609 88.971267 59.642128 16.580433 -514.14657 0 217100 -514.14663 -514.14663 3.8862448 5.3065533 7.6732147 -1.3210337 -514.14663 0 217200 -514.14663 -514.14663 -0.19147184 -0.37751636 0.1388269 -0.33572606 -514.14663 0 217300 -514.14663 -514.14663 -0.048847474 -0.07274958 -0.01529383 -0.058499014 -514.14663 0 217400 -514.14663 -514.14663 -0.0006209911 -0.0011172672 -0.00056990382 -0.00017580229 -514.14663 0 217500 -514.14663 -514.14663 -2.1069932e-07 1.633542e-07 -6.7712702e-08 -7.2773944e-07 -514.14663 0 217536 -514.14663 -514.14663 -2.9591467e-08 -4.1087808e-08 -2.3039494e-08 -2.4647099e-08 -514.14663 0 Loop time of 0.493875 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 = -514.146568281 -514.146626148 -514.146626148 Force two-norm initial, final = 0.0984597 1.03061e-10 Force max component initial, final = 0.0703712 3.24982e-11 Final line search alpha, max atom move = 1 3.24982e-11 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43192 | 0.43192 | 0.43192 | 0.0 | 87.45 Neigh | 0.0033009 | 0.0033009 | 0.0033009 | 0.0 | 0.67 Comm | 0.01388 | 0.01388 | 0.01388 | 0.0 | 2.81 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.10 Other | | 0.0442 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 217536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217536 -514.17571 -514.17571 -16.664779 108.22727 97.312088 -255.5337 -514.17571 0 217600 -514.17609 -514.17609 2.12045 -3.4860294 7.1683531 2.6790263 -514.17609 0 217700 -514.17609 -514.17609 -1.572066 -0.74696671 -3.9724677 0.0032364111 -514.17609 0 217800 -514.17609 -514.17609 -0.33636495 -0.25503889 -0.37745001 -0.37660594 -514.17609 0 217900 -514.17609 -514.17609 -0.096926377 -0.32386681 -0.48249206 0.51557974 -514.17609 0 218000 -514.17609 -514.17609 0.043283196 0.09996482 0.11247007 -0.082585306 -514.17609 0 218100 -514.17609 -514.17609 -0.00062754425 -0.0042417878 -0.0063622776 0.0087214327 -514.17609 0 218200 -514.17609 -514.17609 -0.00058727765 0.00044196001 -0.0039897601 0.0017859671 -514.17609 0 218300 -514.17609 -514.17609 2.7519443e-08 -3.2121739e-06 -7.8331746e-07 4.0780497e-06 -514.17609 0 218400 -514.17609 -514.17609 3.4228685e-08 2.7375387e-07 -2.3655642e-07 6.5488596e-08 -514.17609 0 218417 -514.17609 -514.17609 -1.5237183e-08 -2.2205295e-08 -1.554606e-08 -7.9601934e-09 -514.17609 0 Loop time of 0.94947 on 1 procs for 881 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 = -514.17571476 -514.176092051 -514.176092051 Force two-norm initial, final = 0.259199 3.24189e-11 Force max component initial, final = 0.202117 1.75628e-11 Final line search alpha, max atom move = 1 1.75628e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82261 | 0.82261 | 0.82261 | 0.0 | 86.64 Neigh | 0.013397 | 0.013397 | 0.013397 | 0.0 | 1.41 Comm | 0.026957 | 0.026957 | 0.026957 | 0.0 | 2.84 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.10 Other | | 0.08538 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 218417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218417 -514.22481 -514.22481 -149.71247 56.1557 95.818073 -601.11119 -514.22481 0 218500 -514.22608 -514.22608 -29.575068 -20.312557 -23.381908 -45.030739 -514.22608 0 218600 -514.22611 -514.22611 -2.8482787 4.1679106 4.9429259 -17.655673 -514.22611 0 218700 -514.22612 -514.22612 3.8121126 1.4141671 1.3965651 8.6256056 -514.22612 0 218800 -514.22613 -514.22613 -0.044738073 -1.9157328 1.5218084 0.25971021 -514.22613 0 218900 -514.22613 -514.22613 0.26385068 1.2819374 -0.65988159 0.16949628 -514.22613 0 219000 -514.22613 -514.22613 0.25132403 -0.33292668 0.70691155 0.37998722 -514.22613 0 219100 -514.22613 -514.22613 -0.10706455 0.46027825 -0.56189247 -0.21957942 -514.22613 0 219200 -514.22613 -514.22613 0.001097724 -0.038963814 -0.0013918981 0.043648884 -514.22613 0 219300 -514.22613 -514.22613 -0.00075412652 -0.00074587186 -0.00014070939 -0.0013757983 -514.22613 0 219400 -514.22613 -514.22613 1.3377458e-05 4.6975912e-06 3.099845e-05 4.4363321e-06 -514.22613 0 219500 -514.22613 -514.22613 -1.1802441e-08 2.7991759e-08 -2.76793e-08 -3.5719782e-08 -514.22613 0 219527 -514.22613 -514.22613 1.025187e-08 1.6900947e-08 3.6206268e-08 -2.2351606e-08 -514.22613 0 Loop time of 1.34868 on 1 procs for 1110 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 = -514.224807237 -514.226128416 -514.226128416 Force two-norm initial, final = 0.523147 5.30753e-11 Force max component initial, final = 0.475444 2.86331e-11 Final line search alpha, max atom move = 1 2.86331e-11 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0443 | 1.0443 | 1.0443 | 0.0 | 77.44 Neigh | 0.149 | 0.149 | 0.149 | 0.0 | 11.05 Comm | 0.044081 | 0.044081 | 0.044081 | 0.0 | 3.27 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.08 Other | | 0.1099 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 291 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219527 -514.29574 -514.29574 -302.86374 25.473655 85.939202 -1020.0041 -514.29574 0 219600 -514.29885 -514.29885 35.210525 38.980463 35.776301 30.874812 -514.29885 0 219700 -514.29888 -514.29888 -0.12883858 -0.73604041 -2.8333816 3.1829063 -514.29888 0 219800 -514.29889 -514.29889 -2.8531211 -1.6395422 -10.678489 3.7586676 -514.29889 0 219900 -514.29889 -514.29889 0.00074709597 0.005498617 0.00503666 -0.0082939891 -514.29889 0 219997 -514.29889 -514.29889 0.0011616811 0.0014527188 0.0012306668 0.00080165768 -514.29889 0 Loop time of 0.589688 on 1 procs for 470 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 = -514.295740564 -514.298890159 -514.298890159 Force two-norm initial, final = 0.862336 1.90487e-06 Force max component initial, final = 0.806669 1.14864e-06 Final line search alpha, max atom move = 1 1.14864e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45691 | 0.45691 | 0.45691 | 0.0 | 77.48 Neigh | 0.064118 | 0.064118 | 0.064118 | 0.0 | 10.87 Comm | 0.019227 | 0.019227 | 0.019227 | 0.0 | 3.26 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.08 Other | | 0.04883 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 120 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 : 219997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219997 -514.39109 -514.39109 -352.52293 163.31026 121.31523 -1342.1943 -514.39109 0 220000 -514.39311 -514.39311 420.81342 -454.0313 -396.08852 2112.5601 -514.39311 0 220100 -514.396 -514.396 5.5562938 11.951093 -1.7846483 6.5024363 -514.396 0 220200 -514.39601 -514.39601 2.3469966 3.4243674 1.436579 2.1800433 -514.39601 0 220300 -514.39601 -514.39601 -0.64700189 -1.7522483 0.36306846 -0.5518258 -514.39601 0 220400 -514.39601 -514.39601 0.2656961 0.34856065 0.23091702 0.21761065 -514.39601 0 220500 -514.39601 -514.39601 0.0036599859 0.0041673573 0.0010609215 0.0057516789 -514.39601 0 220600 -514.39601 -514.39601 0.00028736958 -0.00015198632 0.00024382802 0.00077026705 -514.39601 0 220700 -514.39601 -514.39601 -3.6829952e-06 -8.5046949e-06 -1.7161161e-06 -8.2817457e-07 -514.39601 0 220779 -514.39601 -514.39601 6.0984632e-09 2.5541085e-08 -9.8743953e-09 2.6286993e-09 -514.39601 0 Loop time of 0.890749 on 1 procs for 782 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 = -514.39108954 -514.39601184 -514.39601184 Force two-norm initial, final = 1.13477 3.52376e-11 Force max component initial, final = 1.06124 2.01886e-11 Final line search alpha, max atom move = 1 2.01886e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73222 | 0.73222 | 0.73222 | 0.0 | 82.20 Neigh | 0.053411 | 0.053411 | 0.053411 | 0.0 | 6.00 Comm | 0.02699 | 0.02699 | 0.02699 | 0.0 | 3.03 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.09 Other | | 0.07716 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 104 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 : 220779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220779 -514.50994 -514.50994 -284.45938 469.30179 186.06699 -1508.7469 -514.50994 0 220800 -514.51533 -514.51533 2.0100595 -77.519292 173.7909 -90.241432 -514.51533 0 220900 -514.51595 -514.51595 7.8176564 5.9872859 2.4417737 15.02391 -514.51595 0 221000 -514.51596 -514.51596 -1.5609739 -2.6619165 -2.2010457 0.18004054 -514.51596 0 221100 -514.51596 -514.51596 2.2707219 2.8205343 2.8018672 1.1897642 -514.51596 0 221200 -514.51596 -514.51596 0.69903663 0.51458679 1.2846147 0.2979084 -514.51596 0 221300 -514.51596 -514.51596 0.00020338577 0.00066530928 0.00066634655 -0.00072149852 -514.51596 0 221400 -514.51596 -514.51596 8.3405613e-05 7.3946672e-05 7.7875835e-05 9.839433e-05 -514.51596 0 221500 -514.51596 -514.51596 -2.0592171e-07 6.5466799e-06 -7.4881185e-06 3.2367342e-07 -514.51596 0 221519 -514.51596 -514.51596 6.4051805e-07 4.4082595e-06 -3.9984469e-06 1.5117415e-06 -514.51596 0 Loop time of 0.893975 on 1 procs for 740 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 = -514.509943243 -514.515959464 -514.515959464 Force two-norm initial, final = 1.32196 5.21386e-09 Force max component initial, final = 1.19261 3.48327e-09 Final line search alpha, max atom move = 1 3.48327e-09 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73727 | 0.73727 | 0.73727 | 0.0 | 82.47 Neigh | 0.049114 | 0.049114 | 0.049114 | 0.0 | 5.49 Comm | 0.027077 | 0.027077 | 0.027077 | 0.0 | 3.03 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.10 Other | | 0.07946 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 221519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221519 -514.64814 -514.64814 -233.21023 730.61791 217.24815 -1647.4967 -514.64814 0 221600 -514.65535 -514.65535 -21.386691 2.5686967 -90.298692 23.569921 -514.65535 0 221700 -514.65542 -514.65542 10.74911 10.740368 11.544238 9.9627224 -514.65542 0 221800 -514.65543 -514.65543 -0.015817416 -0.29996891 0.16412277 0.088393895 -514.65543 0 221900 -514.65543 -514.65543 0.049437043 -0.035754272 -0.11856581 0.30263121 -514.65543 0 222000 -514.65543 -514.65543 0.00011700922 3.5987105e-05 0.00018723136 0.00012780919 -514.65543 0 222080 -514.65543 -514.65543 6.2537529e-08 2.4732285e-07 -1.7728446e-07 1.1757419e-07 -514.65543 0 Loop time of 0.666302 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 = -514.648135289 -514.655425798 -514.655425798 Force two-norm initial, final = 1.5015 1.55759e-09 Force max component initial, final = 1.30202 3.51552e-10 Final line search alpha, max atom move = 1 3.51552e-10 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53078 | 0.53078 | 0.53078 | 0.0 | 79.66 Neigh | 0.057045 | 0.057045 | 0.057045 | 0.0 | 8.56 Comm | 0.021138 | 0.021138 | 0.021138 | 0.0 | 3.17 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.08 Other | | 0.05667 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 108 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 : 222080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222080 -514.80305 -514.80305 -318.58743 751.73003 173.62485 -1881.1172 -514.80305 0 222100 -514.81162 -514.81162 -38.380601 -152.21585 56.061282 -18.98723 -514.81162 0 222200 -514.81266 -514.81266 -41.726062 8.5916709 -17.482449 -116.28741 -514.81266 0 222300 -514.81271 -514.81271 5.4758132 6.7392886 4.855633 4.832518 -514.81271 0 222400 -514.81271 -514.81271 -0.23540984 -1.5029134 -1.289816 2.0864999 -514.81271 0 222500 -514.81271 -514.81271 0.073107831 0.084107654 0.074117448 0.061098391 -514.81271 0 222600 -514.81271 -514.81271 0.093626165 0.20746753 0.10311041 -0.029699443 -514.81271 0 222700 -514.81271 -514.81271 0.0074031147 0.01008529 0.014196216 -0.0020721612 -514.81271 0 222796 -514.81271 -514.81271 3.5333473e-05 1.6709642e-05 5.4691309e-05 3.4599467e-05 -514.81271 0 Loop time of 0.874099 on 1 procs for 716 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 = -514.803054484 -514.812713115 -514.812713115 Force two-norm initial, final = 1.68274 4.11646e-07 Force max component initial, final = 1.48637 9.72459e-08 Final line search alpha, max atom move = 1 9.72459e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70726 | 0.70726 | 0.70726 | 0.0 | 80.91 Neigh | 0.062439 | 0.062439 | 0.062439 | 0.0 | 7.14 Comm | 0.027141 | 0.027141 | 0.027141 | 0.0 | 3.10 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.08 Other | | 0.07633 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 112 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 : 222796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222796 -514.97253 -514.97253 -455.66085 595.18679 113.96114 -2076.1305 -514.97253 0 222800 -514.9804 -514.9804 -1235.8225 -1347.9012 -373.2163 -1986.3499 -514.9804 0 222900 -514.98393 -514.98393 60.549967 112.26028 96.952549 -27.562928 -514.98393 0 223000 -514.98405 -514.98405 14.835645 13.914584 14.017375 16.574977 -514.98405 0 223100 -514.98408 -514.98408 5.6075081 -2.3067699 -2.8743109 22.003605 -514.98408 0 223200 -514.98408 -514.98408 0.71351284 3.3782219 -3.4595988 2.2219155 -514.98408 0 223300 -514.98408 -514.98408 0.20088575 0.038966246 0.01214299 0.55154801 -514.98408 0 223400 -514.98408 -514.98408 0.17572131 0.24192969 0.11352936 0.17170488 -514.98408 0 223500 -514.98408 -514.98408 0.0040713206 -0.12304121 -0.34544901 0.48070418 -514.98408 0 223600 -514.98408 -514.98408 0.00058454928 -0.00029822988 0.00011422423 0.0019376535 -514.98408 0 223700 -514.98408 -514.98408 -2.5594316e-06 -6.5654775e-06 -1.1958996e-05 1.0846179e-05 -514.98408 0 223731 -514.98408 -514.98408 8.1259957e-07 6.6292559e-07 1.9210024e-06 -1.4612923e-07 -514.98408 0 Loop time of 1.2093 on 1 procs for 935 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 = -514.972532754 -514.984081406 -514.984081406 Force two-norm initial, final = 1.79418 1.6999e-09 Force max component initial, final = 1.64007 1.51718e-09 Final line search alpha, max atom move = 1 1.51718e-09 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88441 | 0.88441 | 0.88441 | 0.0 | 73.13 Neigh | 0.18786 | 0.18786 | 0.18786 | 0.0 | 15.53 Comm | 0.041933 | 0.041933 | 0.041933 | 0.0 | 3.47 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.08 Other | | 0.09387 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 356 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223731 -515.14883 -515.14883 -577.36479 344.96638 83.955873 -2161.0166 -515.14883 0 223800 -515.16099 -515.16099 -5.4175481 -40.646431 18.058492 6.3352943 -515.16099 0 223900 -515.16108 -515.16108 -0.319671 1.7280863 -2.2144888 -0.47261047 -515.16108 0 224000 -515.16108 -515.16108 -0.62273174 -2.3262444 1.0383276 -0.58027838 -515.16108 0 224100 -515.16108 -515.16108 0.15570103 -0.066084793 0.3371411 0.19604678 -515.16108 0 224200 -515.16108 -515.16108 -0.0067448393 0.0032751825 0.03675595 -0.06026565 -515.16108 0 224300 -515.16108 -515.16108 -0.00022173772 -0.0012022782 -0.00021060296 0.00074766805 -515.16108 0 224400 -515.16108 -515.16108 -9.6926215e-07 3.4064364e-05 -4.844234e-05 1.147019e-05 -515.16108 0 224494 -515.16108 -515.16108 -7.9945732e-08 -9.6579007e-08 -5.4144226e-08 -8.9113963e-08 -515.16108 0 Loop time of 0.862505 on 1 procs for 763 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 = -515.148831744 -515.161082806 -515.161082806 Force two-norm initial, final = 1.82073 2.39387e-10 Force max component initial, final = 1.70663 7.62265e-11 Final line search alpha, max atom move = 1 7.62265e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71827 | 0.71827 | 0.71827 | 0.0 | 83.28 Neigh | 0.042225 | 0.042225 | 0.042225 | 0.0 | 4.90 Comm | 0.025706 | 0.025706 | 0.025706 | 0.0 | 2.98 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.09 Other | | 0.07534 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 224494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224494 -515.32063 -515.32063 -673.95275 32.833667 72.031219 -2126.7231 -515.32063 0 224500 -515.32972 -515.32972 79.606891 133.30026 168.92899 -63.408577 -515.32972 0 224600 -515.33262 -515.33262 1.6748241 -33.324747 -4.9896437 43.338863 -515.33262 0 224700 -515.33266 -515.33266 0.66980106 7.810918 7.781116 -13.582631 -515.33266 0 224800 -515.33266 -515.33266 2.6901802 1.5723643 1.4130974 5.0850788 -515.33266 0 224900 -515.33267 -515.33267 -0.0024442307 -0.020150663 -0.0027644755 0.015582446 -515.33267 0 225000 -515.33267 -515.33267 0.0093117565 0.0095157218 0.0037673847 0.014652163 -515.33267 0 225100 -515.33267 -515.33267 0.00071893973 -0.0019846041 0.0011159362 0.0030254871 -515.33267 0 225200 -515.33267 -515.33267 -4.0057296e-05 2.3807461e-06 3.4305623e-05 -0.00015685826 -515.33267 0 225300 -515.33267 -515.33267 -4.2383523e-08 2.350293e-07 -1.3100083e-07 -2.3117903e-07 -515.33267 0 225334 -515.33267 -515.33267 -3.3264624e-09 6.8938061e-09 -9.5742315e-09 -7.2989617e-09 -515.33267 0 Loop time of 1.02662 on 1 procs for 840 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 = -515.320627065 -515.332666483 -515.332666483 Force two-norm initial, final = 1.77377 2.00942e-11 Force max component initial, final = 1.67901 7.55606e-12 Final line search alpha, max atom move = 1 7.55606e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80123 | 0.80123 | 0.80123 | 0.0 | 78.05 Neigh | 0.10601 | 0.10601 | 0.10601 | 0.0 | 10.33 Comm | 0.03325 | 0.03325 | 0.03325 | 0.0 | 3.24 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.08 Other | | 0.08507 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 206 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225334 -515.47693 -515.47693 -719.86013 -252.73101 70.835372 -1977.6847 -515.47693 0 225400 -515.48776 -515.48776 52.977269 53.419722 98.475537 7.0365499 -515.48776 0 225500 -515.48795 -515.48795 -3.4476734 -6.2347636 -4.8848286 0.77657199 -515.48795 0 225600 -515.48795 -515.48795 4.5547644 1.1174593 2.8538393 9.6929945 -515.48795 0 225700 -515.48795 -515.48795 -0.92935836 -0.76471813 -0.96213465 -1.0612223 -515.48795 0 225800 -515.48795 -515.48795 0.021692667 0.073306186 0.03039115 -0.038619336 -515.48795 0 225900 -515.48795 -515.48795 0.0027776189 0.0026160086 0.0023911359 0.0033257123 -515.48795 0 226000 -515.48795 -515.48795 6.7412561e-05 6.3940429e-05 6.3582538e-05 7.4714716e-05 -515.48795 0 226072 -515.48795 -515.48795 8.2552977e-08 -2.1910259e-06 4.5573852e-06 -2.1187003e-06 -515.48795 0 Loop time of 0.888866 on 1 procs for 738 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 = -515.476925448 -515.487953556 -515.487953556 Force two-norm initial, final = 1.6666 4.58838e-09 Force max component initial, final = 1.56081 3.59532e-09 Final line search alpha, max atom move = 1 3.59532e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72356 | 0.72356 | 0.72356 | 0.0 | 81.40 Neigh | 0.060164 | 0.060164 | 0.060164 | 0.0 | 6.77 Comm | 0.027251 | 0.027251 | 0.027251 | 0.0 | 3.07 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.09 Other | | 0.07696 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 Neighbor list builds = 116 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 : 226072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226072 -515.60706 -515.60706 -689.99738 -459.97899 89.123991 -1699.1371 -515.60706 0 226100 -515.61536 -515.61536 -147.43688 -74.678747 -0.705542 -366.92635 -515.61536 0 226200 -515.61578 -515.61578 18.462627 12.485084 3.3472585 39.55554 -515.61578 0 226300 -515.6158 -515.6158 -0.12412838 -2.4434251 -2.5580767 4.6291167 -515.6158 0 226400 -515.6158 -515.6158 -5.7013064 -2.2800694 -1.9990103 -12.824839 -515.6158 0 226500 -515.6158 -515.6158 0.019300583 0.13754667 -0.34257342 0.2629285 -515.6158 0 226600 -515.6158 -515.6158 -0.050756009 -0.064649171 -0.041432108 -0.046186748 -515.6158 0 226664 -515.6158 -515.6158 -0.00031691307 0.0013527001 -0.004625743 0.0023223037 -515.6158 0 Loop time of 0.811065 on 1 procs for 592 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 = -515.607061771 -515.615803023 -515.615803023 Force two-norm initial, final = 1.4742 4.74735e-06 Force max component initial, final = 1.34051 3.64794e-06 Final line search alpha, max atom move = 1 3.64794e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58718 | 0.58718 | 0.58718 | 0.0 | 72.40 Neigh | 0.13242 | 0.13242 | 0.13242 | 0.0 | 16.33 Comm | 0.027943 | 0.027943 | 0.027943 | 0.0 | 3.45 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.08 Other | | 0.06276 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20150 ave 20150 max 20150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20150 Ave neighs/atom = 173.707 Neighbor list builds = 254 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226664 -515.69682 -515.69682 -439.08331 -487.7018 192.98397 -1022.5321 -515.69682 0 226700 -515.70098 -515.70098 -2.2073472 -31.264905 -10.71051 35.353373 -515.70098 0 226800 -515.7011 -515.7011 -7.8694099 -10.035595 -8.2121341 -5.360501 -515.7011 0 226900 -515.70112 -515.70112 -3.1821755 1.3739545 1.138997 -12.059478 -515.70112 0 227000 -515.70113 -515.70113 0.47784277 0.2777356 0.36717175 0.78862097 -515.70113 0 227100 -515.70113 -515.70113 0.0050142461 -0.022096576 -0.054942107 0.092081422 -515.70113 0 227200 -515.70113 -515.70113 0.010984702 -0.0085166453 0.030793271 0.010677482 -515.70113 0 227285 -515.70113 -515.70113 1.4974741e-05 0.00096800884 -0.0021507226 0.001227638 -515.70113 0 Loop time of 0.759958 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 = -515.696817951 -515.701128278 -515.701128278 Force two-norm initial, final = 0.971382 2.85294e-06 Force max component initial, final = 0.806461 1.6957e-06 Final line search alpha, max atom move = 1 1.6957e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58265 | 0.58265 | 0.58265 | 0.0 | 76.67 Neigh | 0.089771 | 0.089771 | 0.089771 | 0.0 | 11.81 Comm | 0.025004 | 0.025004 | 0.025004 | 0.0 | 3.29 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.09 Other | | 0.06175 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20150 ave 20150 max 20150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20150 Ave neighs/atom = 173.707 Neighbor list builds = 171 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227285 -515.73042 -515.73042 -17.663271 -405.45961 373.38601 -20.916206 -515.73042 0 227300 -515.73135 -515.73135 -15.026682 -37.379259 -24.397105 16.696317 -515.73135 0 227400 -515.73144 -515.73144 3.7930038 0.23289023 6.5847865 4.5613348 -515.73144 0 227500 -515.73145 -515.73145 0.10454564 1.0876197 -0.85020497 0.076222213 -515.73145 0 227600 -515.73145 -515.73145 -0.44519288 -0.42736424 -0.40603399 -0.50218043 -515.73145 0 227700 -515.73145 -515.73145 -0.37878613 -1.0426448 -0.53635297 0.44263935 -515.73145 0 227800 -515.73145 -515.73145 -0.015992721 0.0099731891 0.039533812 -0.097485163 -515.73145 0 227900 -515.73145 -515.73145 0.05947934 0.043268852 0.048166062 0.087003106 -515.73145 0 228000 -515.73145 -515.73145 0.004932933 0.053135772 0.11585163 -0.1541886 -515.73145 0 228100 -515.73145 -515.73145 -5.6705642e-05 -0.00061332779 -0.00022006117 0.00066327203 -515.73145 0 228120 -515.73145 -515.73145 -1.3371921e-05 -8.0948832e-05 -1.1455539e-05 5.2288607e-05 -515.73145 0 Loop time of 0.92536 on 1 procs for 835 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 = -515.730419826 -515.731451884 -515.731451884 Force two-norm initial, final = 0.467513 2.71844e-07 Force max component initial, final = 0.319723 6.3844e-08 Final line search alpha, max atom move = 1 6.3844e-08 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78685 | 0.78685 | 0.78685 | 0.0 | 85.03 Neigh | 0.027099 | 0.027099 | 0.027099 | 0.0 | 2.93 Comm | 0.027048 | 0.027048 | 0.027048 | 0.0 | 2.92 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.09 Other | | 0.08332 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20150 ave 20150 max 20150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20150 Ave neighs/atom = 173.707 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 : 228120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228120 -515.70922 -515.70922 309.28086 -387.72075 542.80646 772.75688 -515.70922 0 228200 -515.71082 -515.71082 0.79500179 -0.62146753 -0.52298712 3.52946 -515.71082 0 228300 -515.71083 -515.71083 -0.53480248 -2.1291659 -0.36269196 0.88745046 -515.71083 0 228400 -515.71083 -515.71083 -0.23775991 -0.21070348 -0.35384232 -0.14873393 -515.71083 0 228500 -515.71083 -515.71083 0.00080045449 -0.00025791487 0.0017518505 0.00090742781 -515.71083 0 228600 -515.71083 -515.71083 1.0396854e-07 2.4775974e-06 5.6655457e-07 -2.7322464e-06 -515.71083 0 228659 -515.71083 -515.71083 3.9911874e-08 9.7407778e-08 2.6159083e-08 -3.8312401e-09 -515.71083 0 Loop time of 0.601014 on 1 procs for 539 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 = -515.709222274 -515.710827718 -515.710827718 Force two-norm initial, final = 0.831411 1.2681e-10 Force max component initial, final = 0.609355 7.68405e-11 Final line search alpha, max atom move = 1 7.68405e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50821 | 0.50821 | 0.50821 | 0.0 | 84.56 Neigh | 0.020254 | 0.020254 | 0.020254 | 0.0 | 3.37 Comm | 0.017733 | 0.017733 | 0.017733 | 0.0 | 2.95 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.09 Other | | 0.05417 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 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 : 228659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228659 -515.65124 -515.65124 406.52264 -522.17136 645.45803 1096.2813 -515.65124 0 228700 -515.65413 -515.65413 9.3583313 15.572714 10.323623 2.1786565 -515.65413 0 228800 -515.65426 -515.65426 0.21918584 1.3409737 1.0180278 -1.701444 -515.65426 0 228900 -515.65426 -515.65426 -1.5197069 -1.4513928 1.2703763 -4.3781042 -515.65426 0 229000 -515.65426 -515.65426 1.4951954 1.4544279 0.90389409 2.1272642 -515.65426 0 229074 -515.65426 -515.65426 -0.0093533603 -0.041761201 0.01820683 -0.0045057107 -515.65426 0 Loop time of 0.484166 on 1 procs for 415 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 = -515.651244035 -515.6542587 -515.6542587 Force two-norm initial, final = 1.12431 4.08835e-05 Force max component initial, final = 0.864583 3.29512e-05 Final line search alpha, max atom move = 1 3.29512e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40026 | 0.40026 | 0.40026 | 0.0 | 82.67 Neigh | 0.026028 | 0.026028 | 0.026028 | 0.0 | 5.38 Comm | 0.014695 | 0.014695 | 0.014695 | 0.0 | 3.04 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.08 Other | | 0.04269 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20158 ave 20158 max 20158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20158 Ave neighs/atom = 173.776 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 : 229074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229074 -515.5681 -515.5681 226.85665 -27.522473 -126.2188 834.31121 -515.5681 0 229100 -515.57039 -515.57039 48.887613 86.071077 -12.333815 72.925578 -515.57039 0 229200 -515.57046 -515.57046 0.51941082 0.84782802 0.88274265 -0.17233821 -515.57046 0 229300 -515.57046 -515.57046 0.15354498 -0.015499446 0.80213118 -0.3259968 -515.57046 0 229400 -515.57046 -515.57046 -0.0043434299 -0.0091647104 -0.026886358 0.023020779 -515.57046 0 229412 -515.57046 -515.57046 0.13121103 0.18073524 0.18374615 0.029151709 -515.57046 0 Loop time of 0.401606 on 1 procs for 338 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 = -515.568098944 -515.570462693 -515.570462693 Force two-norm initial, final = 0.726177 0.000207244 Force max component initial, final = 0.658091 0.000144959 Final line search alpha, max atom move = 1 0.000144959 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32391 | 0.32391 | 0.32391 | 0.0 | 80.65 Neigh | 0.031164 | 0.031164 | 0.031164 | 0.0 | 7.76 Comm | 0.012152 | 0.012152 | 0.012152 | 0.0 | 3.03 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.09 Other | | 0.03392 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20146 ave 20146 max 20146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20146 Ave neighs/atom = 173.672 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 : 229412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229412 -515.48029 -515.48029 372.15638 -657.19361 572.36726 1201.2955 -515.48029 0 229500 -515.48396 -515.48396 -16.992192 -8.8126307 -12.340729 -29.823216 -515.48396 0 229600 -515.48398 -515.48398 0.63241543 0.83204618 0.44812015 0.61707996 -515.48398 0 229700 -515.48398 -515.48398 0.30328735 -0.17392855 0.55217312 0.53161747 -515.48398 0 229714 -515.48398 -515.48398 0.080232323 0.025601987 0.074709584 0.1403854 -515.48398 0 Loop time of 0.373415 on 1 procs for 302 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 = -515.480286159 -515.483976207 -515.483976207 Force two-norm initial, final = 1.21977 0.000166979 Force max component initial, final = 0.947637 0.000110731 Final line search alpha, max atom move = 1 0.000110731 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29693 | 0.29693 | 0.29693 | 0.0 | 79.52 Neigh | 0.033471 | 0.033471 | 0.033471 | 0.0 | 8.96 Comm | 0.01156 | 0.01156 | 0.01156 | 0.0 | 3.10 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.09 Other | | 0.03106 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 229714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229714 -515.38513 -515.38513 316.45338 -681.73814 522.37471 1108.7236 -515.38513 0 229800 -515.3885 -515.3885 43.341338 1.6777945 98.565254 29.780964 -515.3885 0 229900 -515.38852 -515.38852 2.2485066 -0.015437954 4.5178818 2.2430761 -515.38852 0 230000 -515.38852 -515.38852 -0.57559704 -1.2347132 -0.15493558 -0.33714234 -515.38852 0 230100 -515.38852 -515.38852 0.25569901 -0.90302674 1.1956814 0.47444236 -515.38852 0 230200 -515.38852 -515.38852 0.023278391 0.2092595 -0.11233924 -0.027085086 -515.38852 0 230300 -515.38852 -515.38852 0.02194199 0.031665502 0.038017581 -0.0038571125 -515.38852 0 230400 -515.38852 -515.38852 0.00050805544 0.0020956845 -0.0013673521 0.00079583392 -515.38852 0 230500 -515.38852 -515.38852 1.5320028e-08 2.8933677e-08 2.7919428e-08 -1.0893023e-08 -515.38852 0 230570 -515.38852 -515.38852 1.1886234e-09 3.7104839e-08 1.3244563e-09 -3.4863426e-08 -515.38852 0 Loop time of 0.97394 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 = -515.385128829 -515.388517082 -515.388517082 Force two-norm initial, final = 1.15691 6.03033e-11 Force max component initial, final = 0.874741 2.92875e-11 Final line search alpha, max atom move = 1 2.92875e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82299 | 0.82299 | 0.82299 | 0.0 | 84.50 Neigh | 0.037111 | 0.037111 | 0.037111 | 0.0 | 3.81 Comm | 0.027562 | 0.027562 | 0.027562 | 0.0 | 2.83 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.09 Other | | 0.08519 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 230570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230570 -515.28987 -515.28987 310.96563 -547.42779 437.97302 1042.3517 -515.28987 0 230600 -515.2928 -515.2928 76.358951 27.786964 172.20643 29.083458 -515.2928 0 230700 -515.29292 -515.29292 -0.32710492 -0.29866469 0.49404944 -1.1766995 -515.29292 0 230800 -515.29292 -515.29292 -0.48060458 -0.4350226 -0.71847629 -0.28831486 -515.29292 0 230900 -515.29292 -515.29292 -0.70594604 -1.3197509 0.0087859843 -0.80687324 -515.29292 0 231000 -515.29292 -515.29292 -0.0017475071 0.017708725 -0.031707053 0.008755807 -515.29292 0 231100 -515.29292 -515.29292 7.4365038e-05 0.00030580596 0.00050114996 -0.00058386081 -515.29292 0 231200 -515.29292 -515.29292 2.0123068e-06 -6.2144876e-05 7.7378816e-06 6.0443915e-05 -515.29292 0 231220 -515.29292 -515.29292 -7.5406832e-06 4.6117788e-06 -1.4664802e-05 -1.2569027e-05 -515.29292 0 Loop time of 0.758063 on 1 procs for 650 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 = -515.289874391 -515.292915792 -515.292915792 Force two-norm initial, final = 1.04306 2.43197e-08 Force max component initial, final = 0.822477 1.1571e-08 Final line search alpha, max atom move = 1 1.1571e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6381 | 0.6381 | 0.6381 | 0.0 | 84.17 Neigh | 0.030975 | 0.030975 | 0.030975 | 0.0 | 4.09 Comm | 0.021694 | 0.021694 | 0.021694 | 0.0 | 2.86 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.09 Other | | 0.06645 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 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 : 231220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231220 -515.20249 -515.20249 379.66084 -263.79753 359.52161 1043.2584 -515.20249 0 231300 -515.20522 -515.20522 2.3900446 -1.3916581 -5.184502 13.746294 -515.20522 0 231400 -515.20524 -515.20524 -0.083261091 -0.30259979 1.8558108 -1.8029943 -515.20524 0 231500 -515.20524 -515.20524 0.02411956 0.027001 0.030960073 0.014397606 -515.20524 0 231600 -515.20524 -515.20524 0.00054528431 -0.01550731 0.010975824 0.006167339 -515.20524 0 231700 -515.20524 -515.20524 -4.4153853e-08 -4.5701429e-07 -4.3579804e-07 7.6035077e-07 -515.20524 0 231772 -515.20524 -515.20524 -4.934804e-08 -7.6279725e-08 7.0098499e-09 -7.8774244e-08 -515.20524 0 Loop time of 0.62626 on 1 procs for 552 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 = -515.202486884 -515.20523787 -515.20523787 Force two-norm initial, final = 0.945575 8.84373e-11 Force max component initial, final = 0.823298 6.21636e-11 Final line search alpha, max atom move = 1 6.21636e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52402 | 0.52402 | 0.52402 | 0.0 | 83.68 Neigh | 0.029474 | 0.029474 | 0.029474 | 0.0 | 4.71 Comm | 0.018044 | 0.018044 | 0.018044 | 0.0 | 2.88 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.09 Other | | 0.05403 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20306 ave 20306 max 20306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20306 Ave neighs/atom = 175.052 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 : 231772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231772 -515.12983 -515.12983 463.10514 58.078531 282.12673 1049.1102 -515.12983 0 231800 -515.13211 -515.13211 154.10955 25.136337 141.09818 296.09414 -515.13211 0 231900 -515.13224 -515.13224 -0.14630219 6.4239432 -5.2851384 -1.5777114 -515.13224 0 232000 -515.13224 -515.13224 0.032353201 0.013556895 0.034999319 0.048503389 -515.13224 0 232100 -515.13224 -515.13224 0.0043178874 0.043191792 -0.024661725 -0.0055764043 -515.13224 0 232200 -515.13224 -515.13224 8.631225e-06 0.00045868855 -0.00036290372 -6.989116e-05 -515.13224 0 232300 -515.13224 -515.13224 1.8345609e-08 2.5894272e-08 2.8308199e-08 8.3435613e-10 -515.13224 0 232353 -515.13224 -515.13224 -5.0296778e-08 -3.6119486e-08 -4.5640285e-08 -6.9130563e-08 -515.13224 0 Loop time of 0.640853 on 1 procs for 581 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 = -515.129833692 -515.132240322 -515.132240322 Force two-norm initial, final = 0.900476 9.42228e-11 Force max component initial, final = 0.828059 5.4566e-11 Final line search alpha, max atom move = 1 5.4566e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54262 | 0.54262 | 0.54262 | 0.0 | 84.67 Neigh | 0.024156 | 0.024156 | 0.024156 | 0.0 | 3.77 Comm | 0.018162 | 0.018162 | 0.018162 | 0.0 | 2.83 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.09 Other | | 0.05523 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20314 ave 20314 max 20314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20314 Ave neighs/atom = 175.121 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 : 232353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232353 -515.07772 -515.07772 480.01445 276.80764 201.16696 962.06875 -515.07772 0 232400 -515.07948 -515.07948 -57.408412 83.07624 24.040706 -279.34218 -515.07948 0 232500 -515.07954 -515.07954 -0.30985495 -0.3780995 -0.22183775 -0.32962761 -515.07954 0 232600 -515.07954 -515.07954 0.49904415 -0.47562444 0.66267714 1.3100798 -515.07954 0 232700 -515.07954 -515.07954 0.065920375 0.038593382 0.098669679 0.060498063 -515.07954 0 232742 -515.07954 -515.07954 -0.0012000196 0.0012917961 -0.010258507 0.0053666515 -515.07954 0 Loop time of 0.449445 on 1 procs for 389 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 = -515.077721682 -515.079537031 -515.079537031 Force two-norm initial, final = 0.836236 1.89379e-05 Force max component initial, final = 0.759532 8.10126e-06 Final line search alpha, max atom move = 1 8.10126e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36938 | 0.36938 | 0.36938 | 0.0 | 82.18 Neigh | 0.028368 | 0.028368 | 0.028368 | 0.0 | 6.31 Comm | 0.013297 | 0.013297 | 0.013297 | 0.0 | 2.96 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.09 Other | | 0.03791 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20274 ave 20274 max 20274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20274 Ave neighs/atom = 174.776 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 : 232742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232742 -515.05098 -515.05098 377.2894 294.24713 106.91072 730.71035 -515.05098 0 232800 -515.05194 -515.05194 -5.456011 -4.8420801 -4.531585 -6.9943678 -515.05194 0 232900 -515.05198 -515.05198 -1.4291018 -2.3159746 0.51650707 -2.4878379 -515.05198 0 233000 -515.05198 -515.05198 -1.7144285 1.7833643 -3.5439739 -3.3826759 -515.05198 0 233100 -515.05198 -515.05198 -0.27334756 -0.16778977 -0.32451234 -0.32774057 -515.05198 0 233159 -515.05198 -515.05198 -0.0046369938 -0.013325543 0.011445579 -0.012031018 -515.05198 0 Loop time of 0.494012 on 1 procs for 417 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 = -515.050980837 -515.051982792 -515.051982792 Force two-norm initial, final = 0.64588 1.78547e-05 Force max component initial, final = 0.577023 1.05237e-05 Final line search alpha, max atom move = 1 1.05237e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40403 | 0.40403 | 0.40403 | 0.0 | 81.79 Neigh | 0.032625 | 0.032625 | 0.032625 | 0.0 | 6.60 Comm | 0.014588 | 0.014588 | 0.014588 | 0.0 | 2.95 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.08 Other | | 0.04225 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 233159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233159 -515.05159 -515.05159 91.939929 31.941324 -4.4956597 248.37412 -515.05159 0 233200 -515.05192 -515.05192 -0.7713925 14.985092 2.8655759 -20.164845 -515.05192 0 233300 -515.05194 -515.05194 0.62381326 0.41297336 1.3080003 0.1504661 -515.05194 0 233400 -515.05194 -515.05194 1.0382997 -0.10669533 0.057619482 3.1639751 -515.05194 0 233500 -515.05194 -515.05194 0.19862514 0.065220275 0.42470114 0.105954 -515.05194 0 233600 -515.05194 -515.05194 0.0066582656 0.0022704949 0.0024410118 0.01526329 -515.05194 0 233700 -515.05194 -515.05194 -7.8874621e-09 -5.0130021e-07 3.14515e-07 1.6312282e-07 -515.05194 0 233793 -515.05194 -515.05194 1.7550571e-08 2.1219614e-08 2.3855967e-08 7.5761315e-09 -515.05194 0 Loop time of 0.723088 on 1 procs for 634 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 = -515.051587643 -515.051941473 -515.051941473 Force two-norm initial, final = 0.218171 3.83224e-11 Force max component initial, final = 0.196174 1.88437e-11 Final line search alpha, max atom move = 1 1.88437e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61702 | 0.61702 | 0.61702 | 0.0 | 85.33 Neigh | 0.021218 | 0.021218 | 0.021218 | 0.0 | 2.93 Comm | 0.020222 | 0.020222 | 0.020222 | 0.0 | 2.80 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.09 Other | | 0.06386 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 233793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233793 -515.07615 -515.07615 -203.84568 -245.35746 -111.1255 -255.05408 -515.07615 0 233800 -515.0766 -515.0766 -20.195071 -2.8157926 -16.045063 -41.724358 -515.0766 0 233900 -515.07666 -515.07666 -9.3958554 -9.6397057 -2.8430259 -15.704835 -515.07666 0 234000 -515.07667 -515.07667 5.7370044 10.662776 8.3275812 -1.7793439 -515.07667 0 234100 -515.07667 -515.07667 4.4863118 4.9682464 5.2570081 3.2336809 -515.07667 0 234200 -515.07667 -515.07667 -1.2590137 0.89663809 -1.4469157 -3.2267635 -515.07667 0 234300 -515.07667 -515.07667 0.046883954 0.054236662 -0.15310147 0.23951667 -515.07667 0 234400 -515.07667 -515.07667 0.013685626 0.034681141 0.0082739898 -0.0018982535 -515.07667 0 234500 -515.07667 -515.07667 0.00027503229 0.00026214787 0.00026497529 0.0002979737 -515.07667 0 234600 -515.07667 -515.07667 -6.4714222e-08 -2.4324995e-08 8.8063213e-08 -2.5788088e-07 -515.07667 0 234641 -515.07667 -515.07667 -3.1073107e-09 -1.228256e-08 1.0670637e-09 1.8935644e-09 -515.07667 0 Loop time of 0.957073 on 1 procs for 848 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 = -515.07615462 -515.076672411 -515.076672411 Force two-norm initial, final = 0.322076 1.59601e-11 Force max component initial, final = 0.20146 9.70158e-12 Final line search alpha, max atom move = 1 9.70158e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81076 | 0.81076 | 0.81076 | 0.0 | 84.71 Neigh | 0.034673 | 0.034673 | 0.034673 | 0.0 | 3.62 Comm | 0.02726 | 0.02726 | 0.02726 | 0.0 | 2.85 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.09 Other | | 0.08329 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 234641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234641 -515.11975 -515.11975 -329.51509 -260.54281 -197.54502 -530.45744 -515.11975 0 234700 -515.12088 -515.12088 23.12638 25.377457 17.388515 26.613167 -515.12088 0 234800 -515.12089 -515.12089 7.9904285 7.979862 8.8819251 7.1094984 -515.12089 0 234900 -515.1209 -515.1209 -2.0037872 -2.3138289 -2.3573354 -1.3401972 -515.1209 0 235000 -515.1209 -515.1209 0.42469887 0.34401541 0.36157743 0.56850378 -515.1209 0 235100 -515.1209 -515.1209 -0.050230849 -0.35150061 0.06906454 0.13174352 -515.1209 0 235200 -515.1209 -515.1209 0.0024356597 -0.0050687607 -0.03920551 0.05158125 -515.1209 0 235300 -515.1209 -515.1209 -0.0033823338 -0.027412053 -0.0016394837 0.018904535 -515.1209 0 235400 -515.1209 -515.1209 4.694881e-07 7.8650062e-05 -2.3251152e-05 -5.3990446e-05 -515.1209 0 235500 -515.1209 -515.1209 2.1134183e-07 4.1106569e-07 -1.3022861e-07 3.5318842e-07 -515.1209 0 235517 -515.1209 -515.1209 6.5212602e-08 6.3630751e-08 6.4206436e-08 6.780062e-08 -515.1209 0 Loop time of 1.02769 on 1 procs for 876 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 = -515.119750069 -515.120898067 -515.120898067 Force two-norm initial, final = 0.530002 9.77503e-11 Force max component initial, final = 0.418949 5.35431e-11 Final line search alpha, max atom move = 1 5.35431e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85236 | 0.85236 | 0.85236 | 0.0 | 82.94 Neigh | 0.057303 | 0.057303 | 0.057303 | 0.0 | 5.58 Comm | 0.029932 | 0.029932 | 0.029932 | 0.0 | 2.91 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.09 Other | | 0.08703 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20294 ave 20294 max 20294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20294 Ave neighs/atom = 174.948 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 : 235517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235517 -515.17815 -515.17815 -355.42492 -92.533035 -269.27548 -704.46624 -515.17815 0 235600 -515.17989 -515.17989 -1.6398612 -15.910293 -17.377739 28.368448 -515.17989 0 235700 -515.17991 -515.17991 4.3862314 6.7113112 7.0703617 -0.62297862 -515.17991 0 235800 -515.17991 -515.17991 4.4110917 4.1833523 4.5354214 4.5145014 -515.17991 0 235900 -515.17991 -515.17991 0.087788492 0.32442784 0.43738306 -0.49844542 -515.17991 0 236000 -515.17991 -515.17991 -0.00016701143 -0.0015784877 -0.0033735449 0.0044509983 -515.17991 0 236100 -515.17991 -515.17991 -2.0340705e-05 0.00012178954 -0.0001132588 -6.9552853e-05 -515.17991 0 236200 -515.17991 -515.17991 4.0441995e-08 -5.7140696e-08 -3.4315003e-08 2.1278168e-07 -515.17991 0 236286 -515.17991 -515.17991 -5.2505927e-08 -4.9856637e-08 -6.4257195e-08 -4.3403949e-08 -515.17991 0 Loop time of 0.904657 on 1 procs for 769 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 = -515.178154944 -515.179911049 -515.179911049 Force two-norm initial, final = 0.646168 9.17571e-11 Force max component initial, final = 0.556285 5.07337e-11 Final line search alpha, max atom move = 1 5.07337e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72639 | 0.72639 | 0.72639 | 0.0 | 80.29 Neigh | 0.076725 | 0.076725 | 0.076725 | 0.0 | 8.48 Comm | 0.027374 | 0.027374 | 0.027374 | 0.0 | 3.03 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.09 Other | | 0.07325 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 Neighbor list builds = 152 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236286 -515.24805 -515.24805 -355.24474 128.78087 -339.52722 -854.98787 -515.24805 0 236300 -515.25023 -515.25023 149.85065 126.40427 148.53526 174.61241 -515.25023 0 236400 -515.25042 -515.25042 -14.591045 -19.313215 -17.047284 -7.4126356 -515.25042 0 236500 -515.25044 -515.25044 -1.9764138 -0.17132176 -0.48387366 -5.2740459 -515.25044 0 236600 -515.25044 -515.25044 4.6103673 4.4194856 4.4359388 4.9756776 -515.25044 0 236700 -515.25044 -515.25044 0.079783813 0.10388022 0.015406479 0.12006474 -515.25044 0 236800 -515.25044 -515.25044 0.015440904 0.0055910665 0.022460919 0.018270727 -515.25044 0 236900 -515.25044 -515.25044 0.00045669836 -0.00065209995 -4.4015832e-05 0.0020662109 -515.25044 0 237000 -515.25044 -515.25044 0.00013797373 0.0022647065 0.0021307613 -0.0039815467 -515.25044 0 237100 -515.25044 -515.25044 -1.2977109e-07 -9.4886785e-08 -3.5421674e-08 -2.5900481e-07 -515.25044 0 237113 -515.25044 -515.25044 2.1413214e-07 1.0050342e-07 1.9678655e-07 3.4510645e-07 -515.25044 0 Loop time of 1.02839 on 1 procs for 827 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 = -515.248051299 -515.250439667 -515.250439667 Force two-norm initial, final = 0.782757 3.38123e-10 Force max component initial, final = 0.675024 2.72464e-10 Final line search alpha, max atom move = 1 2.72464e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79592 | 0.79592 | 0.79592 | 0.0 | 77.39 Neigh | 0.11597 | 0.11597 | 0.11597 | 0.0 | 11.28 Comm | 0.03269 | 0.03269 | 0.03269 | 0.0 | 3.18 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0014324 | 0.0014324 | 0.0014324 | 0.0 | 0.14 Other | | 0.0822 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20258 ave 20258 max 20258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20258 Ave neighs/atom = 174.638 Neighbor list builds = 235 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237113 -515.32573 -515.32573 -343.85483 340.84561 -407.83118 -964.57892 -515.32573 0 237200 -515.32863 -515.32863 51.242115 28.64099 57.252306 67.83305 -515.32863 0 237300 -515.32864 -515.32864 -0.068415272 -0.19625394 0.10270998 -0.11170185 -515.32864 0 237400 -515.32864 -515.32864 -0.10400464 -0.11663257 -0.27235794 0.076976593 -515.32864 0 237500 -515.32864 -515.32864 -0.027995944 -0.061710509 0.025806395 -0.048083718 -515.32864 0 237600 -515.32864 -515.32864 -0.00018049359 0.0022253032 0.00012289617 -0.0028896802 -515.32864 0 237700 -515.32864 -515.32864 9.8434485e-05 0.00026338136 -3.088499e-05 6.2807083e-05 -515.32864 0 237756 -515.32864 -515.32864 -5.3830702e-05 -0.00039224421 -0.00017195017 0.00040270227 -515.32864 0 Loop time of 0.74668 on 1 procs for 643 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 = -515.325733633 -515.328644846 -515.328644846 Force two-norm initial, final = 0.917476 4.69908e-07 Force max component initial, final = 0.761411 3.17895e-07 Final line search alpha, max atom move = 1 3.17895e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62309 | 0.62309 | 0.62309 | 0.0 | 83.45 Neigh | 0.037645 | 0.037645 | 0.037645 | 0.0 | 5.04 Comm | 0.021543 | 0.021543 | 0.021543 | 0.0 | 2.89 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.09 Other | | 0.06358 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 70 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 : 237756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237756 -515.40562 -515.40562 -329.38765 500.49382 -470.49115 -1018.1656 -515.40562 0 237800 -515.40878 -515.40878 29.098085 22.107493 20.421924 44.764837 -515.40878 0 237900 -515.40884 -515.40884 -3.2059545 5.5829713 -6.7223233 -8.4785115 -515.40884 0 238000 -515.40884 -515.40884 -7.3346142 -6.7616105 -5.5613133 -9.6809187 -515.40884 0 238100 -515.40884 -515.40884 -1.2118075 -1.5631686 -1.9574199 -0.11483411 -515.40884 0 238200 -515.40884 -515.40884 -0.00023501839 0.00067830371 -0.0028322775 0.0014489186 -515.40884 0 238300 -515.40884 -515.40884 -3.6600829e-05 -0.00016710706 -0.00023022115 0.00028752573 -515.40884 0 238384 -515.40884 -515.40884 1.3133314e-06 3.6185899e-07 1.2253098e-06 2.3528253e-06 -515.40884 0 Loop time of 0.72654 on 1 procs for 628 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 = -515.405615458 -515.408841714 -515.408841714 Force two-norm initial, final = 1.01409 2.28087e-09 Force max component initial, final = 0.803568 1.85707e-09 Final line search alpha, max atom move = 1 1.85707e-09 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60697 | 0.60697 | 0.60697 | 0.0 | 83.54 Neigh | 0.034882 | 0.034882 | 0.034882 | 0.0 | 4.80 Comm | 0.021043 | 0.021043 | 0.021043 | 0.0 | 2.90 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.09 Other | | 0.06281 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20062 ave 20062 max 20062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20062 Ave neighs/atom = 172.948 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 : 238384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238384 -515.47987 -515.47987 -331.17913 534.41563 -494.21132 -1033.7417 -515.47987 0 238400 -515.48286 -515.48286 -77.487674 -104.42828 -37.189013 -90.845733 -515.48286 0 238500 -515.48315 -515.48315 23.93035 23.409169 22.077095 26.304786 -515.48315 0 238600 -515.48317 -515.48317 14.791213 19.957632 20.766395 3.6496116 -515.48317 0 238700 -515.48317 -515.48317 0.77127612 0.065629361 0.26481642 1.9833826 -515.48317 0 238800 -515.48317 -515.48317 0.0095116841 0.0079603402 -0.026771711 0.047346423 -515.48317 0 238900 -515.48317 -515.48317 4.0493951e-05 -0.00024147253 5.592542e-05 0.00030702896 -515.48317 0 239000 -515.48317 -515.48317 1.337157e-06 1.3223259e-06 1.1218306e-06 1.5673146e-06 -515.48317 0 239032 -515.48317 -515.48317 4.9715817e-06 3.3270996e-06 7.1718937e-06 4.4157518e-06 -515.48317 0 Loop time of 0.783835 on 1 procs for 648 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.479866318 -515.483171328 -515.483171328 Force two-norm initial, final = 1.03919 7.26275e-09 Force max component initial, final = 0.815717 5.65936e-09 Final line search alpha, max atom move = 1 5.65936e-09 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61926 | 0.61926 | 0.61926 | 0.0 | 79.00 Neigh | 0.075953 | 0.075953 | 0.075953 | 0.0 | 9.69 Comm | 0.024188 | 0.024188 | 0.024188 | 0.0 | 3.09 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.08 Other | | 0.06364 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20058 ave 20058 max 20058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20058 Ave neighs/atom = 172.914 Neighbor list builds = 144 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239032 -515.53804 -515.53804 -309.33074 489.89097 -456.37736 -961.50582 -515.53804 0 239100 -515.54091 -515.54091 1.6667608 -8.3142229 -2.8076865 16.122192 -515.54091 0 239200 -515.54097 -515.54097 2.1120538 1.7574655 3.5571073 1.0215886 -515.54097 0 239300 -515.54097 -515.54097 1.6968137 1.6782278 2.5545282 0.85768518 -515.54097 0 239400 -515.54097 -515.54097 0.0090210509 -0.061742264 -0.0831376 0.17194302 -515.54097 0 239500 -515.54097 -515.54097 0.0036293253 0.017898079 -0.011467804 0.0044577015 -515.54097 0 239600 -515.54097 -515.54097 0.00077955306 0.004504941 -0.0016008111 -0.00056547079 -515.54097 0 239650 -515.54097 -515.54097 0.00021392452 0.00071585123 -9.155117e-06 -6.4922559e-05 -515.54097 0 Loop time of 0.732208 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 = -515.538037847 -515.540973772 -515.540973772 Force two-norm initial, final = 0.961448 1.1044e-06 Force max component initial, final = 0.758578 5.64502e-07 Final line search alpha, max atom move = 1 5.64502e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59919 | 0.59919 | 0.59919 | 0.0 | 81.83 Neigh | 0.049819 | 0.049819 | 0.049819 | 0.0 | 6.80 Comm | 0.021723 | 0.021723 | 0.021723 | 0.0 | 2.97 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.08 Other | | 0.06073 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20058 ave 20058 max 20058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20058 Ave neighs/atom = 172.914 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 : 239650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239650 -515.5683 -515.5683 -195.57491 454.09695 -354.34751 -686.47417 -515.5683 0 239700 -515.56985 -515.56985 12.173807 65.599582 33.361906 -62.440065 -515.56985 0 239800 -515.56995 -515.56995 16.167441 0.79713812 0.369975 47.33521 -515.56995 0 239900 -515.56997 -515.56997 14.453586 20.620513 14.619203 8.1210435 -515.56997 0 240000 -515.56997 -515.56997 -5.1860455 -9.2206748 -10.186266 3.8488046 -515.56997 0 240100 -515.56998 -515.56998 -1.5763741 -3.4996074 -0.52945162 -0.70006339 -515.56998 0 240200 -515.56998 -515.56998 -0.52608655 -0.35808623 -0.90267148 -0.31750194 -515.56998 0 240300 -515.56998 -515.56998 -0.14729219 -0.14794729 -0.094238116 -0.19969117 -515.56998 0 240400 -515.56998 -515.56998 0.13994982 0.37528045 -0.16558419 0.21015319 -515.56998 0 240500 -515.56998 -515.56998 -0.0087794851 -0.010530512 0.0026228704 -0.018430813 -515.56998 0 240534 -515.56998 -515.56998 -3.2397515e-05 -7.4822035e-05 9.4194352e-05 -0.00011656486 -515.56998 0 Loop time of 1.0519 on 1 procs for 884 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 = -515.568297918 -515.569977432 -515.569977432 Force two-norm initial, final = 0.733236 4.33471e-07 Force max component initial, final = 0.541496 9.38684e-08 Final line search alpha, max atom move = 1 9.38684e-08 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82013 | 0.82013 | 0.82013 | 0.0 | 77.97 Neigh | 0.11565 | 0.11565 | 0.11565 | 0.0 | 10.99 Comm | 0.032783 | 0.032783 | 0.032783 | 0.0 | 3.12 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.08 Other | | 0.08228 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 Neighbor list builds = 250 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240534 -515.55622 -515.55622 127.91994 545.31562 -221.6172 60.061394 -515.55622 0 240600 -515.55722 -515.55722 -3.8748438 18.317143 -13.47384 -16.467835 -515.55722 0 240700 -515.55726 -515.55726 5.4593273 7.148764 2.6712852 6.5579325 -515.55726 0 240800 -515.55727 -515.55727 -1.7534172 -0.9056316 -2.4775575 -1.8770626 -515.55727 0 240900 -515.55727 -515.55727 -0.091115354 -0.1774283 -0.11478609 0.018868328 -515.55727 0 240995 -515.55727 -515.55727 -0.0006444777 -0.0021776776 -0.0039284592 0.0041727037 -515.55727 0 Loop time of 0.547802 on 1 procs for 461 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.556220376 -515.557267258 -515.557267258 Force two-norm initial, final = 0.49415 4.85204e-06 Force max component initial, final = 0.430101 3.29135e-06 Final line search alpha, max atom move = 1 3.29135e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44352 | 0.44352 | 0.44352 | 0.0 | 80.96 Neigh | 0.042581 | 0.042581 | 0.042581 | 0.0 | 7.77 Comm | 0.016244 | 0.016244 | 0.016244 | 0.0 | 2.97 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.09 Other | | 0.04492 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20058 ave 20058 max 20058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20058 Ave neighs/atom = 172.914 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 : 240995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240995 -515.49483 -515.49483 554.02695 660.23544 -84.090684 1085.9361 -515.49483 0 241000 -515.4979 -515.4979 -318.74991 -2.0916114 -526.90637 -427.25175 -515.4979 0 241100 -515.499 -515.499 -7.4648996 9.5799972 -6.4407717 -25.533924 -515.499 0 241200 -515.49901 -515.49901 -5.3249671 -9.5251067 -11.092595 4.6428008 -515.49901 0 241300 -515.49902 -515.49902 -0.07237078 -1.2260118 0.42730584 0.58159364 -515.49902 0 241400 -515.49902 -515.49902 0.00097311503 -0.001889811 0.0010125321 0.003796624 -515.49902 0 241500 -515.49902 -515.49902 5.1648643e-05 4.344969e-05 -3.4402309e-05 0.00014589855 -515.49902 0 241600 -515.49902 -515.49902 1.6090696e-06 5.6942534e-06 1.9062846e-06 -2.7733293e-06 -515.49902 0 241700 -515.49902 -515.49902 1.4563212e-08 8.1590366e-10 1.5938032e-08 2.6935699e-08 -515.49902 0 241728 -515.49902 -515.49902 7.2683e-11 -1.1960809e-09 -1.68288e-09 3.0970099e-09 -515.49902 0 Loop time of 0.876445 on 1 procs for 733 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 = -515.494825503 -515.499021534 -515.499021534 Force two-norm initial, final = 1.06155 6.45185e-12 Force max component initial, final = 0.856553 2.44291e-12 Final line search alpha, max atom move = 1 2.44291e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69783 | 0.69783 | 0.69783 | 0.0 | 79.62 Neigh | 0.081273 | 0.081273 | 0.081273 | 0.0 | 9.27 Comm | 0.026573 | 0.026573 | 0.026573 | 0.0 | 3.03 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.08 Other | | 0.06993 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20062 ave 20062 max 20062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20062 Ave neighs/atom = 172.948 Neighbor list builds = 160 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241728 -515.39572 -515.39572 764.92636 586.07342 -21.52305 1730.2287 -515.39572 0 241800 -515.404 -515.404 -10.633665 -11.831678 -1.2902186 -18.779097 -515.404 0 241900 -515.40406 -515.40406 -0.10371789 -1.3176251 1.5323362 -0.5258648 -515.40406 0 242000 -515.40406 -515.40406 -0.31273903 -0.37287641 -0.3178978 -0.24744289 -515.40406 0 242100 -515.40406 -515.40406 -7.2849173e-05 -0.0015371997 0.000417427 0.00090122513 -515.40406 0 242200 -515.40406 -515.40406 4.1118217e-08 -2.2930732e-07 4.7024542e-08 3.0563743e-07 -515.40406 0 242265 -515.40406 -515.40406 -2.096966e-08 -3.4633838e-08 7.80646e-08 -1.0633974e-07 -515.40406 0 Loop time of 0.615985 on 1 procs for 537 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 = -515.395717308 -515.404063793 -515.404063793 Force two-norm initial, final = 1.5249 1.15967e-10 Force max component initial, final = 1.36513 8.38999e-11 Final line search alpha, max atom move = 1 8.38999e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51571 | 0.51571 | 0.51571 | 0.0 | 83.72 Neigh | 0.029624 | 0.029624 | 0.029624 | 0.0 | 4.81 Comm | 0.01771 | 0.01771 | 0.01771 | 0.0 | 2.88 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.09 Other | | 0.05226 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20062 ave 20062 max 20062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20062 Ave neighs/atom = 172.948 Neighbor list builds = 59 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 : 242265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242265 -515.2721 -515.2721 725.54219 300.6983 -49.434027 1925.3623 -515.2721 0 242300 -515.28166 -515.28166 -21.162635 -40.067772 3.7731353 -27.193267 -515.28166 0 242400 -515.28204 -515.28204 -1.0410686 -3.6838837 0.56858742 -0.0079095889 -515.28204 0 242500 -515.28205 -515.28205 -4.6918149 -4.0641218 -7.8660387 -2.1452842 -515.28205 0 242600 -515.28205 -515.28205 -0.33696998 -0.32055412 -0.30809853 -0.38225728 -515.28205 0 242700 -515.28205 -515.28205 0.021423016 0.0068841864 -0.0039136492 0.06129851 -515.28205 0 242800 -515.28205 -515.28205 5.9976482e-05 0.00044298884 -0.00043356654 0.00017050714 -515.28205 0 242900 -515.28205 -515.28205 -3.979301e-07 -8.7455851e-07 -2.2756097e-06 1.9563779e-06 -515.28205 0 242932 -515.28205 -515.28205 2.0919038e-07 8.1385023e-08 2.8575311e-07 2.6043301e-07 -515.28205 0 Loop time of 0.778704 on 1 procs for 667 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 = -515.272101001 -515.282050462 -515.282050462 Force two-norm initial, final = 1.63798 4.06336e-10 Force max component initial, final = 1.51966 2.25621e-10 Final line search alpha, max atom move = 1 2.25621e-10 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64701 | 0.64701 | 0.64701 | 0.0 | 83.09 Neigh | 0.042022 | 0.042022 | 0.042022 | 0.0 | 5.40 Comm | 0.022702 | 0.022702 | 0.022702 | 0.0 | 2.92 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.09 Other | | 0.06611 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 242932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242932 -515.1288 -515.1288 589.38548 -81.703097 -97.623389 1947.4829 -515.1288 0 243000 -515.13887 -515.13887 -1.4369138 2.8100657 -4.4743323 -2.6464747 -515.13887 0 243100 -515.13893 -515.13893 0.56033675 -5.3336638 0.48654319 6.5281309 -515.13893 0 243200 -515.13893 -515.13893 -1.153197 -2.3867376 -0.83990871 -0.23294463 -515.13893 0 243300 -515.13893 -515.13893 -0.04986994 -0.14611791 -0.058934682 0.055442767 -515.13893 0 243400 -515.13893 -515.13893 -0.083929974 -0.052127091 -0.12129879 -0.078364045 -515.13893 0 243500 -515.13893 -515.13893 -4.6672723e-05 -0.00019831309 0.00021783151 -0.00015953659 -515.13893 0 243600 -515.13893 -515.13893 -5.577739e-07 -1.8684635e-06 3.7049589e-06 -3.5098171e-06 -515.13893 0 243693 -515.13893 -515.13893 3.8043789e-07 3.224216e-07 4.2863069e-07 3.9026138e-07 -515.13893 0 Loop time of 0.83789 on 1 procs for 761 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 = -515.128799203 -515.138934639 -515.138934639 Force two-norm initial, final = 1.64577 5.27579e-10 Force max component initial, final = 1.53763 3.38508e-10 Final line search alpha, max atom move = 1 3.38508e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71306 | 0.71306 | 0.71306 | 0.0 | 85.10 Neigh | 0.028372 | 0.028372 | 0.028372 | 0.0 | 3.39 Comm | 0.023696 | 0.023696 | 0.023696 | 0.0 | 2.83 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.09 Other | | 0.07191 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 243693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243693 -514.97297 -514.97297 459.6271 -449.75098 -128.24409 1956.8764 -514.97297 0 243700 -514.98108 -514.98108 -25.907649 -174.48893 -89.700139 186.46612 -514.98108 0 243800 -514.98311 -514.98311 -11.069881 -39.580715 -32.510092 38.881163 -514.98311 0 243900 -514.98314 -514.98314 -28.415374 -17.727221 -17.785853 -49.733049 -514.98314 0 244000 -514.98315 -514.98315 1.8861745 -0.38353321 3.6429359 2.3991207 -514.98315 0 244100 -514.98315 -514.98315 0.51879348 1.8843508 -2.4265774 2.098607 -514.98315 0 244200 -514.98315 -514.98315 -0.10666914 -0.11122705 0.058835231 -0.2676156 -514.98315 0 244300 -514.98315 -514.98315 -0.00013329126 -0.0015497928 0.0001600844 0.00098983457 -514.98315 0 244400 -514.98315 -514.98315 -2.7315992e-06 1.4665483e-06 4.1030623e-06 -1.3764408e-05 -514.98315 0 244441 -514.98315 -514.98315 2.3259443e-06 8.4766013e-05 -1.1565927e-05 -6.6222254e-05 -514.98315 0 Loop time of 0.935414 on 1 procs for 748 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 = -514.972967111 -514.983145978 -514.983145978 Force two-norm initial, final = 1.69155 8.58081e-08 Force max component initial, final = 1.54545 6.69766e-08 Final line search alpha, max atom move = 1 6.69766e-08 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71389 | 0.71389 | 0.71389 | 0.0 | 76.32 Neigh | 0.11764 | 0.11764 | 0.11764 | 0.0 | 12.58 Comm | 0.029987 | 0.029987 | 0.029987 | 0.0 | 3.21 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.08 Other | | 0.07297 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 237 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244441 -514.81579 -514.81579 334.35943 -733.41678 -165.32053 1901.8156 -514.81579 0 244500 -514.82518 -514.82518 72.814664 35.734468 141.43469 41.274832 -514.82518 0 244600 -514.82529 -514.82529 1.3337297 -2.109923 -2.8619118 8.9730238 -514.82529 0 244700 -514.8253 -514.8253 -5.7131261 -8.0382324 -8.2978505 -0.80329548 -514.8253 0 244800 -514.8253 -514.8253 2.9416908 4.9594355 5.3455506 -1.4799138 -514.8253 0 244900 -514.8253 -514.8253 0.20547787 0.27345866 0.3157589 0.027216061 -514.8253 0 245000 -514.8253 -514.8253 0.24703259 0.59766724 0.099225178 0.044205348 -514.8253 0 245100 -514.8253 -514.8253 0.26363053 -0.49184739 0.44785541 0.83488357 -514.8253 0 245200 -514.8253 -514.8253 -0.00071619704 0.0055971708 0.0062068546 -0.013952616 -514.8253 0 245286 -514.8253 -514.8253 2.0018795e-06 8.8570164e-05 0.000161698 -0.00024426253 -514.8253 0 Loop time of 1.04596 on 1 procs for 845 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 = -514.815794329 -514.825298172 -514.825298172 Force two-norm initial, final = 1.70926 1.17689e-06 Force max component initial, final = 1.50229 3.733e-07 Final line search alpha, max atom move = 1 3.733e-07 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83115 | 0.83115 | 0.83115 | 0.0 | 79.46 Neigh | 0.096215 | 0.096215 | 0.096215 | 0.0 | 9.20 Comm | 0.032364 | 0.032364 | 0.032364 | 0.0 | 3.09 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.09 Other | | 0.08515 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 186 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245286 -514.66709 -514.66709 215.2185 -865.12388 -228.07854 1738.8579 -514.66709 0 245300 -514.67432 -514.67432 -7.7436889 -86.489351 97.711534 -34.45325 -514.67432 0 245400 -514.67492 -514.67492 21.520544 27.899912 17.467849 19.193871 -514.67492 0 245500 -514.67492 -514.67492 -0.24586953 -0.63898067 -0.57788477 0.47925684 -514.67492 0 245598 -514.67492 -514.67492 -0.022427027 -0.03229971 -0.016962635 -0.018018737 -514.67492 0 Loop time of 0.366601 on 1 procs for 312 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 = -514.667092847 -514.674924826 -514.674924826 Force two-norm initial, final = 1.62646 3.52064e-05 Force max component initial, final = 1.37381 2.55303e-05 Final line search alpha, max atom move = 1 2.55303e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29065 | 0.29065 | 0.29065 | 0.0 | 79.28 Neigh | 0.035284 | 0.035284 | 0.035284 | 0.0 | 9.62 Comm | 0.011232 | 0.011232 | 0.011232 | 0.0 | 3.06 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.08 Other | | 0.02908 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 245598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245598 -514.53203 -514.53203 191.90812 -751.94895 -261.14716 1588.8205 -514.53203 0 245600 -514.53267 -514.53267 374.23055 559.53713 473.92622 89.2283 -514.53267 0 245700 -514.53838 -514.53838 -6.1625339 -5.3887053 4.5004145 -17.599311 -514.53838 0 245800 -514.53839 -514.53839 0.40173475 1.0825039 0.9425657 -0.81986538 -514.53839 0 245900 -514.53839 -514.53839 0.24771236 0.42249797 0.12759765 0.19304145 -514.53839 0 246000 -514.53839 -514.53839 -0.00043238417 -0.0081351874 0.0052187414 0.0016192935 -514.53839 0 246100 -514.53839 -514.53839 -6.9862955e-07 -2.2758636e-06 8.4548372e-07 -6.6550881e-07 -514.53839 0 246174 -514.53839 -514.53839 4.4227911e-08 -7.3239538e-09 -2.1744514e-09 1.4218214e-07 -514.53839 0 Loop time of 0.673302 on 1 procs for 576 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 = -514.532032307 -514.538388307 -514.538388307 Force two-norm initial, final = 1.47669 1.96991e-10 Force max component initial, final = 1.25543 1.12319e-10 Final line search alpha, max atom move = 1 1.12319e-10 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5677 | 0.5677 | 0.5677 | 0.0 | 84.32 Neigh | 0.028027 | 0.028027 | 0.028027 | 0.0 | 4.16 Comm | 0.019057 | 0.019057 | 0.019057 | 0.0 | 2.83 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.09 Other | | 0.05781 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 246174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246174 -514.41518 -514.41518 278.1006 -444.22205 -223.42711 1501.9509 -514.41518 0 246200 -514.42034 -514.42034 18.564843 12.200043 6.9010586 36.593427 -514.42034 0 246300 -514.42071 -514.42071 11.081761 8.9412784 10.931815 13.372188 -514.42071 0 246400 -514.42071 -514.42071 0.070712835 0.015704683 0.14267321 0.053760612 -514.42071 0 246500 -514.42071 -514.42071 0.055162502 -0.31392529 0.39822813 0.081184672 -514.42071 0 246600 -514.42071 -514.42071 0.023983062 0.030335289 0.037751464 0.0038624329 -514.42071 0 246700 -514.42071 -514.42071 4.1309149e-05 5.1155567e-05 3.9773105e-05 3.2998776e-05 -514.42071 0 246782 -514.42071 -514.42071 -1.5895222e-07 -6.1329691e-08 -2.5173681e-07 -1.6379017e-07 -514.42071 0 Loop time of 0.708516 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 = -514.415182233 -514.420713294 -514.420713294 Force two-norm initial, final = 1.31982 2.62621e-10 Force max component initial, final = 1.18694 1.98981e-10 Final line search alpha, max atom move = 1 1.98981e-10 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59075 | 0.59075 | 0.59075 | 0.0 | 83.38 Neigh | 0.036526 | 0.036526 | 0.036526 | 0.0 | 5.16 Comm | 0.020627 | 0.020627 | 0.020627 | 0.0 | 2.91 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.10 Other | | 0.05979 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 246782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246782 -514.32203 -514.32203 340.44693 -163.82157 -160.06303 1345.2254 -514.32203 0 246800 -514.32626 -514.32626 31.572356 21.684139 42.303381 30.729547 -514.32626 0 246900 -514.32657 -514.32657 -4.3205664 -7.8340395 -0.38645965 -4.7412001 -514.32657 0 247000 -514.32657 -514.32657 -0.28770808 0.17912531 -0.93494996 -0.1072996 -514.32657 0 247100 -514.32657 -514.32657 -0.029739657 -0.1645476 -0.034619042 0.10994767 -514.32657 0 247200 -514.32657 -514.32657 -6.9584443e-05 3.7714769e-06 -0.0001638919 -4.863291e-05 -514.32657 0 247300 -514.32657 -514.32657 -9.1422604e-06 -1.1962578e-05 -6.7830522e-06 -8.6811511e-06 -514.32657 0 247385 -514.32657 -514.32657 2.9522172e-08 2.7277365e-08 2.9319619e-08 3.1969533e-08 -514.32657 0 Loop time of 0.662654 on 1 procs for 603 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 = -514.322026989 -514.326571472 -514.326571472 Force two-norm initial, final = 1.14433 4.68243e-11 Force max component initial, final = 1.06328 2.52675e-11 Final line search alpha, max atom move = 1 2.52675e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55935 | 0.55935 | 0.55935 | 0.0 | 84.41 Neigh | 0.027978 | 0.027978 | 0.027978 | 0.0 | 4.22 Comm | 0.018706 | 0.018706 | 0.018706 | 0.0 | 2.82 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.09 Other | | 0.05588 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 247385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247385 -514.25506 -514.25506 305.65305 -38.821513 -121.41254 1077.1932 -514.25506 0 247400 -514.25778 -514.25778 36.353436 45.949973 26.719676 36.390657 -514.25778 0 247500 -514.25804 -514.25804 0.45442317 -3.8704249 -13.119576 18.35327 -514.25804 0 247600 -514.25805 -514.25805 -3.4031238 0.17161094 1.6834136 -12.064396 -514.25805 0 247700 -514.25805 -514.25805 0.56972872 -0.67899772 -0.99970815 3.387892 -514.25805 0 247800 -514.25806 -514.25806 0.50481731 -1.0487882 2.1030753 0.46016482 -514.25806 0 247900 -514.25806 -514.25806 0.027897989 -0.005329334 0.10354858 -0.01452528 -514.25806 0 248000 -514.25806 -514.25806 0.0018565088 0.0011705529 0.024208711 -0.019809738 -514.25806 0 248016 -514.25806 -514.25806 0.0013245241 0.0022760942 0.0016739633 2.3514807e-05 -514.25806 0 Loop time of 0.784817 on 1 procs for 631 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 = -514.255057957 -514.258055877 -514.258055877 Force two-norm initial, final = 0.911567 8.13164e-06 Force max component initial, final = 0.851618 2.04143e-06 Final line search alpha, max atom move = 1 2.04143e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61942 | 0.61942 | 0.61942 | 0.0 | 78.93 Neigh | 0.076689 | 0.076689 | 0.076689 | 0.0 | 9.77 Comm | 0.024283 | 0.024283 | 0.024283 | 0.0 | 3.09 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.08 Other | | 0.06363 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 146 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248016 -514.21163 -514.21163 156.35148 -101.97449 -114.64082 685.66975 -514.21163 0 248100 -514.21287 -514.21287 -13.646989 -14.049993 -18.319609 -8.5713643 -514.21287 0 248200 -514.21287 -514.21287 -1.614418 -1.7634829 -2.4124566 -0.66731452 -514.21287 0 248300 -514.21287 -514.21287 0.010583264 0.073774003 -0.1079742 0.065949994 -514.21287 0 248400 -514.21287 -514.21287 -8.8360636e-05 0.00091628799 0.00012577536 -0.0013071453 -514.21287 0 248500 -514.21287 -514.21287 8.6296029e-06 4.3161623e-05 -5.2363943e-05 3.5091128e-05 -514.21287 0 248560 -514.21287 -514.21287 -1.5474918e-07 -1.7758978e-07 -8.7362332e-08 -1.9929542e-07 -514.21287 0 Loop time of 0.6396 on 1 procs for 544 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 = -514.211632961 -514.212872761 -514.212872761 Force two-norm initial, final = 0.590979 2.23671e-10 Force max component initial, final = 0.542192 1.57586e-10 Final line search alpha, max atom move = 1 1.57586e-10 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54014 | 0.54014 | 0.54014 | 0.0 | 84.45 Neigh | 0.02403 | 0.02403 | 0.02403 | 0.0 | 3.76 Comm | 0.018375 | 0.018375 | 0.018375 | 0.0 | 2.87 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.09 Other | | 0.05634 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 248560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248560 -514.18705 -514.18705 56.983268 -137.62836 -83.010435 391.5886 -514.18705 0 248600 -514.18741 -514.18741 -33.457872 -39.505614 -11.837994 -49.030007 -514.18741 0 248700 -514.18742 -514.18742 -0.98530494 -0.59104969 0.25526704 -2.6201322 -514.18742 0 248786 -514.18742 -514.18742 -0.093458184 -0.13345056 -0.039656965 -0.10726703 -514.18742 0 Loop time of 0.258454 on 1 procs for 226 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 = -514.18704822 -514.187418499 -514.187418499 Force two-norm initial, final = 0.351785 0.000179357 Force max component initial, final = 0.309679 0.000105544 Final line search alpha, max atom move = 1 0.000105544 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21304 | 0.21304 | 0.21304 | 0.0 | 82.43 Neigh | 0.015183 | 0.015183 | 0.015183 | 0.0 | 5.87 Comm | 0.0077474 | 0.0077474 | 0.0077474 | 0.0 | 3.00 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.09 Other | | 0.02221 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 Neighbor list builds = 27 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 : 248786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248786 -514.17999 -514.17999 54.826745 -30.345728 -5.4662385 200.2922 -514.17999 0 248800 -514.18006 -514.18006 -11.103826 0.48706304 -17.485028 -16.313513 -514.18006 0 248900 -514.18007 -514.18007 0.17071375 -2.5244148 1.6371338 1.3994222 -514.18007 0 249000 -514.18007 -514.18007 0.01135289 0.0044725992 -0.0066077266 0.036193797 -514.18007 0 249100 -514.18007 -514.18007 -8.8956139e-05 -4.5015145e-05 0.00022774749 -0.00044960076 -514.18007 0 249200 -514.18007 -514.18007 1.1034808e-07 -5.7309832e-06 5.5539261e-06 5.0810136e-07 -514.18007 0 249228 -514.18007 -514.18007 6.8243339e-07 7.4571936e-07 7.5589044e-07 5.4569038e-07 -514.18007 0 Loop time of 0.487304 on 1 procs for 442 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 = -514.179991057 -514.180071415 -514.180071415 Force two-norm initial, final = 0.167035 1.03558e-09 Force max component initial, final = 0.158403 5.97823e-10 Final line search alpha, max atom move = 1 5.97823e-10 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41908 | 0.41908 | 0.41908 | 0.0 | 86.00 Neigh | 0.010625 | 0.010625 | 0.010625 | 0.0 | 2.18 Comm | 0.013725 | 0.013725 | 0.013725 | 0.0 | 2.82 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.09 Other | | 0.04334 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 Neighbor list builds = 20 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 : 249228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249228 -514.19077 -514.19077 65.475678 118.50153 77.977842 -0.052340775 -514.19077 0 249300 -514.19084 -514.19084 -0.83374866 -1.983947 -0.32656148 -0.19073754 -514.19084 0 249400 -514.19084 -514.19084 1.0098034 0.084978078 1.2153378 1.7290944 -514.19084 0 249500 -514.19084 -514.19084 0.85513432 0.82310624 0.81319892 0.9290978 -514.19084 0 249600 -514.19084 -514.19084 0.11330161 0.17955191 0.094114867 0.066238067 -514.19084 0 249700 -514.19084 -514.19084 -5.6357186e-05 0.00011018962 -0.00022314588 -5.6115308e-05 -514.19084 0 249800 -514.19084 -514.19084 -2.6000254e-06 -2.3154628e-06 -2.6145871e-06 -2.8700262e-06 -514.19084 0 249887 -514.19084 -514.19084 -1.1887455e-08 -1.7301407e-08 1.2345626e-09 -1.9595519e-08 -514.19084 0 Loop time of 0.675608 on 1 procs for 659 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 = -514.190774362 -514.19084045 -514.19084045 Force two-norm initial, final = 0.122943 4.64906e-11 Force max component initial, final = 0.0937209 1.54983e-11 Final line search alpha, max atom move = 1 1.54983e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59379 | 0.59379 | 0.59379 | 0.0 | 87.89 Neigh | 0.0034468 | 0.0034468 | 0.0034468 | 0.0 | 0.51 Comm | 0.018328 | 0.018328 | 0.018328 | 0.0 | 2.71 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.10 Other | | 0.05924 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 249887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249887 -514.22038 -514.22038 -5.5100857 152.40477 127.05713 -295.99216 -514.22038 0 249900 -514.22079 -514.22079 -6.2138217 -2.5289661 -37.680102 21.567603 -514.22079 0 250000 -514.22082 -514.22082 1.0814265 -0.66640535 4.438959 -0.52827429 -514.22082 0 250100 -514.22082 -514.22082 -0.69201107 0.37472835 -1.0298263 -1.4209352 -514.22082 0 250200 -514.22082 -514.22082 -0.027328854 -0.031222597 -0.036300961 -0.014463003 -514.22082 0 250300 -514.22082 -514.22082 0.0072998843 0.025708235 -0.0027119819 -0.0010966005 -514.22082 0 250400 -514.22082 -514.22082 -0.0099163551 -0.014764407 -0.011416794 -0.0035678646 -514.22082 0 250500 -514.22082 -514.22082 1.0288964e-05 7.324883e-06 8.732718e-06 1.4809291e-05 -514.22082 0 250584 -514.22082 -514.22082 4.7958487e-08 -2.2408564e-07 -2.8136766e-07 6.4932875e-07 -514.22082 0 Loop time of 0.811197 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 = -514.220383815 -514.220822231 -514.220822231 Force two-norm initial, final = 0.305642 1.31696e-09 Force max component initial, final = 0.234102 5.13585e-10 Final line search alpha, max atom move = 1 5.13585e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69281 | 0.69281 | 0.69281 | 0.0 | 85.41 Neigh | 0.022135 | 0.022135 | 0.022135 | 0.0 | 2.73 Comm | 0.022873 | 0.022873 | 0.022873 | 0.0 | 2.82 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.09 Other | | 0.07248 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 250584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250584 -514.27084 -514.27084 -161.53832 72.378554 126.68616 -683.67969 -514.27084 0 250600 -514.27216 -514.27216 57.331593 144.78599 -55.237997 82.446783 -514.27216 0 250700 -514.2724 -514.2724 16.171157 29.031341 26.21784 -6.7357085 -514.2724 0 250800 -514.27243 -514.27243 9.0241462 12.262316 12.454773 2.3553502 -514.27243 0 250900 -514.27244 -514.27244 4.9060208 6.5201236 6.3037731 1.8941657 -514.27244 0 251000 -514.27244 -514.27244 -0.71196498 1.0324859 -3.5610346 0.39265376 -514.27244 0 251100 -514.27244 -514.27244 1.3335469 1.7994219 0.278525 1.9226937 -514.27244 0 251200 -514.27244 -514.27244 -0.18599256 0.083414695 0.25012921 -0.89152159 -514.27244 0 251300 -514.27244 -514.27244 -0.43561254 -0.89325217 0.24727799 -0.66086346 -514.27244 0 251378 -514.27244 -514.27244 0.0043270649 0.0062093389 0.0030647411 0.0037071146 -514.27244 0 Loop time of 1.14566 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 = -514.27083659 -514.272444812 -514.272444812 Force two-norm initial, final = 0.592269 6.72412e-06 Force max component initial, final = 0.540714 4.91026e-06 Final line search alpha, max atom move = 1 4.91026e-06 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79702 | 0.79702 | 0.79702 | 0.0 | 69.57 Neigh | 0.22236 | 0.22236 | 0.22236 | 0.0 | 19.41 Comm | 0.040627 | 0.040627 | 0.040627 | 0.0 | 3.55 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.08 Other | | 0.08459 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 416 Dangerous builds = 350 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251378 -514.34557 -514.34557 -324.98658 14.801611 117.1834 -1106.9448 -514.34557 0 251400 -514.34877 -514.34877 -20.157454 -22.688796 -62.095174 24.311608 -514.34877 0 251500 -514.34906 -514.34906 18.990431 22.823867 34.253653 -0.10622757 -514.34906 0 251600 -514.34907 -514.34907 7.2221616 10.795557 8.5056096 2.3653183 -514.34907 0 251700 -514.34907 -514.34907 -2.2049266 0.96497353 3.4734229 -11.053176 -514.34907 0 251800 -514.34907 -514.34907 3.0717648 5.4568243 4.615564 -0.85709383 -514.34907 0 251900 -514.34907 -514.34907 0.058330195 0.16262368 0.03989464 -0.027527731 -514.34907 0 252000 -514.34907 -514.34907 0.16608691 -0.047512151 0.40371633 0.14205657 -514.34907 0 252100 -514.34907 -514.34907 -0.12792618 0.88854046 -1.0271325 -0.24518646 -514.34907 0 252200 -514.34907 -514.34907 -0.0038920061 -0.0074957329 -0.011137499 0.0069572133 -514.34907 0 252220 -514.34907 -514.34907 -0.014315532 -0.012323959 -0.0016807642 -0.028941873 -514.34907 0 Loop time of 0.947349 on 1 procs for 842 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 = -514.345571695 -514.349072749 -514.349072749 Force two-norm initial, final = 0.932907 2.82791e-05 Force max component initial, final = 0.875353 2.28871e-05 Final line search alpha, max atom move = 1 2.28871e-05 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78684 | 0.78684 | 0.78684 | 0.0 | 83.06 Neigh | 0.051564 | 0.051564 | 0.051564 | 0.0 | 5.44 Comm | 0.027559 | 0.027559 | 0.027559 | 0.0 | 2.91 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.09 Other | | 0.08035 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 98 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 : 252220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252220 -514.44627 -514.44627 -348.71665 171.18162 159.30483 -1376.6364 -514.44627 0 252300 -514.45123 -514.45123 -11.283235 -31.372795 18.597249 -21.074158 -514.45123 0 252400 -514.45127 -514.45127 0.83965123 2.1636627 2.6755937 -2.3203027 -514.45127 0 252500 -514.45127 -514.45127 0.3178974 1.339819 0.25764307 -0.64376983 -514.45127 0 252600 -514.45127 -514.45127 -0.0062620018 -0.012003757 -0.003297512 -0.003484736 -514.45127 0 252700 -514.45127 -514.45127 -3.4797205e-05 0.0002682964 -0.00037858419 5.8961705e-06 -514.45127 0 252746 -514.45127 -514.45127 -2.1230309e-06 -1.4550354e-06 -2.4773434e-06 -2.4367139e-06 -514.45127 0 Loop time of 0.614309 on 1 procs for 526 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 = -514.44626916 -514.45127242 -514.45127242 Force two-norm initial, final = 1.16415 3.52487e-09 Force max component initial, final = 1.08836 1.958e-09 Final line search alpha, max atom move = 1 1.958e-09 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49348 | 0.49348 | 0.49348 | 0.0 | 80.33 Neigh | 0.050041 | 0.050041 | 0.050041 | 0.0 | 8.15 Comm | 0.019347 | 0.019347 | 0.019347 | 0.0 | 3.15 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.08 Other | | 0.05081 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 252746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252746 -514.56944 -514.56944 -244.9875 498.00476 235.32811 -1468.2954 -514.56944 0 252800 -514.57491 -514.57491 5.6132539 12.099016 13.436696 -8.6959506 -514.57491 0 252900 -514.57512 -514.57512 -7.361479 -4.7145096 -3.6582771 -13.71165 -514.57512 0 253000 -514.57512 -514.57512 1.0023933 1.0601241 0.015154173 1.9319018 -514.57512 0 253100 -514.57512 -514.57512 -0.090520963 -0.048047602 -0.12663666 -0.096878628 -514.57512 0 253200 -514.57512 -514.57512 0.21552176 0.37728447 0.086116689 0.18316413 -514.57512 0 253300 -514.57512 -514.57512 -0.00020798455 0.038516114 -0.023242099 -0.015897968 -514.57512 0 253400 -514.57512 -514.57512 0.0028365964 -0.00097490431 0.0047210242 0.0047636693 -514.57512 0 253500 -514.57512 -514.57512 -1.9666987e-06 -3.1147147e-06 -8.9636616e-07 -1.8890153e-06 -514.57512 0 253587 -514.57512 -514.57512 -7.9474875e-09 1.1375063e-07 5.8196154e-08 -1.9578924e-07 -514.57512 0 Loop time of 0.966215 on 1 procs for 841 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 = -514.569439535 -514.575122762 -514.575122762 Force two-norm initial, final = 1.30153 1.86466e-10 Force max component initial, final = 1.16052 1.54779e-10 Final line search alpha, max atom move = 1 1.54779e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8117 | 0.8117 | 0.8117 | 0.0 | 84.01 Neigh | 0.041032 | 0.041032 | 0.041032 | 0.0 | 4.25 Comm | 0.027891 | 0.027891 | 0.027891 | 0.0 | 2.89 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.09 Other | | 0.0845 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 253587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253587 -514.70908 -514.70908 -186.32497 752.26315 265.37989 -1576.618 -514.70908 0 253600 -514.7147 -514.7147 103.49316 190.81906 136.28122 -16.620793 -514.7147 0 253700 -514.71575 -514.71575 10.765794 32.236114 -32.479904 32.541172 -514.71575 0 253800 -514.71577 -514.71577 0.3267177 -1.9148001 2.0118318 0.8831214 -514.71577 0 253900 -514.71577 -514.71577 0.27016799 0.47614689 0.055822889 0.27853417 -514.71577 0 254000 -514.71577 -514.71577 -0.0078583146 0.043985229 -0.041644975 -0.025915198 -514.71577 0 254100 -514.71577 -514.71577 -0.00036163307 -0.00065769486 -0.00015974409 -0.00026746024 -514.71577 0 254117 -514.71577 -514.71577 0.0027078314 0.0023720305 0.002702059 0.0030494047 -514.71577 0 Loop time of 0.62827 on 1 procs for 530 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 = -514.709076811 -514.71576858 -514.71576858 Force two-norm initial, final = 1.46009 4.86187e-06 Force max component initial, final = 1.24591 2.41045e-06 Final line search alpha, max atom move = 1 2.41045e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51285 | 0.51285 | 0.51285 | 0.0 | 81.63 Neigh | 0.042577 | 0.042577 | 0.042577 | 0.0 | 6.78 Comm | 0.018862 | 0.018862 | 0.018862 | 0.0 | 3.00 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.09 Other | | 0.05328 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 254117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254117 -514.86137 -514.86137 -268.53225 764.2976 209.93226 -1779.8266 -514.86137 0 254200 -514.86982 -514.86982 -75.237682 -122.78725 -0.92630063 -101.9995 -514.86982 0 254300 -514.86999 -514.86999 -2.0155066 -11.944058 -10.79075 16.688289 -514.86999 0 254400 -514.87001 -514.87001 6.4556878 2.7372561 8.8417299 7.7880775 -514.87001 0 254500 -514.87002 -514.87002 -0.70954493 -1.0401392 0.28434205 -1.3728376 -514.87002 0 254600 -514.87002 -514.87002 -0.2716667 -0.48825306 -0.025941564 -0.30080547 -514.87002 0 254694 -514.87002 -514.87002 -0.11714232 -0.20616492 0.013606 -0.15886805 -514.87002 0 Loop time of 0.785902 on 1 procs for 577 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 = -514.861374752 -514.870016201 -514.870016201 Force two-norm initial, final = 1.61117 0.000209273 Force max component initial, final = 1.4063 0.000162812 Final line search alpha, max atom move = 1 0.000162812 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57027 | 0.57027 | 0.57027 | 0.0 | 72.56 Neigh | 0.12758 | 0.12758 | 0.12758 | 0.0 | 16.23 Comm | 0.026716 | 0.026716 | 0.026716 | 0.0 | 3.40 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.08 Other | | 0.06063 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 Neighbor list builds = 240 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254694 -515.02287 -515.02287 -439.24134 570.67853 106.29641 -1994.699 -515.02287 0 254700 -515.03077 -515.03077 49.84205 40.451328 35.463158 73.611663 -515.03077 0 254800 -515.03346 -515.03346 -3.2278183 16.441997 -27.650024 1.5245719 -515.03346 0 254900 -515.03349 -515.03349 -0.96106061 -2.6933119 0.36821654 -0.55808643 -515.03349 0 255000 -515.03349 -515.03349 -0.98216039 -1.592841 0.80046235 -2.1541025 -515.03349 0 255100 -515.03349 -515.03349 -0.013725512 -0.46766354 -0.057675648 0.48416265 -515.03349 0 255200 -515.03349 -515.03349 0.0098186551 -0.038303986 -0.0082324874 0.075992439 -515.03349 0 255248 -515.03349 -515.03349 0.0070255537 0.0083742057 0.0069942427 0.0057082126 -515.03349 0 Loop time of 0.672512 on 1 procs for 554 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 = -515.022869792 -515.033491638 -515.033491638 Force two-norm initial, final = 1.72242 1.41088e-05 Force max component initial, final = 1.57578 6.6116e-06 Final line search alpha, max atom move = 1 6.6116e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54766 | 0.54766 | 0.54766 | 0.0 | 81.43 Neigh | 0.046515 | 0.046515 | 0.046515 | 0.0 | 6.92 Comm | 0.020166 | 0.020166 | 0.020166 | 0.0 | 3.00 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.09 Other | | 0.05747 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 255248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255248 -515.18693 -515.18693 -583.98385 300.29289 41.658622 -2093.9031 -515.18693 0 255300 -515.19811 -515.19811 -21.534225 -85.16359 -77.68816 98.249074 -515.19811 0 255400 -515.1984 -515.1984 -1.8644721 0.27681079 -0.76996743 -5.1002596 -515.1984 0 255500 -515.1984 -515.1984 -0.55389106 -0.53608395 -0.51881106 -0.60677817 -515.1984 0 255600 -515.1984 -515.1984 0.36046369 0.46997976 0.16983345 0.44157788 -515.1984 0 255700 -515.1984 -515.1984 0.00014871756 0.00049187306 0.0012391464 -0.0012848668 -515.1984 0 255724 -515.1984 -515.1984 0.00030392865 0.00097637319 -0.00050046024 0.00043587301 -515.1984 0 Loop time of 0.562695 on 1 procs for 476 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 = -515.186933445 -515.198398848 -515.198398848 Force two-norm initial, final = 1.75721 9.36386e-07 Force max component initial, final = 1.6537 7.70665e-07 Final line search alpha, max atom move = 1 7.70665e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45394 | 0.45394 | 0.45394 | 0.0 | 80.67 Neigh | 0.044281 | 0.044281 | 0.044281 | 0.0 | 7.87 Comm | 0.016836 | 0.016836 | 0.016836 | 0.0 | 2.99 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.09 Other | | 0.04704 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 Neighbor list builds = 80 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 : 255724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255724 -515.34358 -515.34358 -694.71053 -14.219492 1.3277445 -2071.2398 -515.34358 0 255800 -515.35474 -515.35474 47.356521 33.268211 53.885914 54.915437 -515.35474 0 255900 -515.35486 -515.35486 2.0075613 12.425997 5.91566 -12.318973 -515.35486 0 256000 -515.35486 -515.35486 -0.41322483 -0.7905295 1.0384924 -1.4876374 -515.35486 0 256100 -515.35486 -515.35486 0.0020804738 -0.010379707 -0.011117751 0.02773888 -515.35486 0 256200 -515.35486 -515.35486 -0.00032220086 -0.0003001337 -0.00029335813 -0.00037311076 -515.35486 0 256300 -515.35486 -515.35486 -3.7422621e-06 2.0304057e-05 -7.8971183e-07 -3.0741131e-05 -515.35486 0 256400 -515.35486 -515.35486 3.3196229e-07 -1.5997138e-07 6.9056101e-07 4.6529722e-07 -515.35486 0 256456 -515.35486 -515.35486 -1.8565342e-08 1.3391071e-09 2.8507343e-08 -8.5542476e-08 -515.35486 0 Loop time of 0.823209 on 1 procs for 732 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 = -515.343577012 -515.35486073 -515.35486073 Force two-norm initial, final = 1.72214 7.31847e-11 Force max component initial, final = 1.63528 6.7548e-11 Final line search alpha, max atom move = 1 6.7548e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67682 | 0.67682 | 0.67682 | 0.0 | 82.22 Neigh | 0.052724 | 0.052724 | 0.052724 | 0.0 | 6.40 Comm | 0.024289 | 0.024289 | 0.024289 | 0.0 | 2.95 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.08 Other | | 0.06854 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 102 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 : 256456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256456 -515.48259 -515.48259 -743.53786 -286.76525 -27.047723 -1916.8006 -515.48259 0 256500 -515.49236 -515.49236 -270.94135 -345.71155 -117.35357 -349.75893 -515.49236 0 256600 -515.49282 -515.49282 0.35315681 3.5015841 -2.9235469 0.48143318 -515.49282 0 256700 -515.49282 -515.49282 -5.8565171 -7.8969619 -3.6192355 -6.053354 -515.49282 0 256800 -515.49282 -515.49282 -2.0297019 -2.182703 -1.2410033 -2.6653994 -515.49282 0 256872 -515.49282 -515.49282 0.040091942 0.017189042 0.020168043 0.08291874 -515.49282 0 Loop time of 0.519083 on 1 procs for 416 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 = -515.482589925 -515.492823211 -515.492823211 Force two-norm initial, final = 1.61374 0.000131288 Force max component initial, final = 1.51281 6.54487e-05 Final line search alpha, max atom move = 1 6.54487e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41509 | 0.41509 | 0.41509 | 0.0 | 79.97 Neigh | 0.043987 | 0.043987 | 0.043987 | 0.0 | 8.47 Comm | 0.015868 | 0.015868 | 0.015868 | 0.0 | 3.06 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.08 Other | | 0.04363 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 256872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256872 -515.59362 -515.59362 -667.12482 -460.07913 -6.4019962 -1534.8933 -515.59362 0 256900 -515.60024 -515.60024 -19.05868 27.274318 -31.360096 -53.090262 -515.60024 0 257000 -515.60063 -515.60063 -4.9140183 -3.3775994 -28.342518 16.978062 -515.60063 0 257100 -515.60064 -515.60064 -1.066049 0.72491962 -1.6477398 -2.275327 -515.60064 0 257200 -515.60064 -515.60064 0.072164136 -0.026557923 0.18661997 0.056430362 -515.60064 0 257300 -515.60064 -515.60064 -0.10257077 -0.15582554 -0.041392956 -0.1104938 -515.60064 0 257400 -515.60064 -515.60064 -0.007573453 -0.011648831 -0.0023567004 -0.0087148271 -515.60064 0 257500 -515.60064 -515.60064 -0.00036616553 -0.00030390662 -0.00015757775 -0.00063701223 -515.60064 0 257556 -515.60064 -515.60064 -1.0668443e-05 -1.4079855e-05 -2.3622933e-05 5.6974591e-06 -515.60064 0 Loop time of 0.813982 on 1 procs for 684 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 = -515.593618536 -515.600637733 -515.600637733 Force two-norm initial, final = 1.33565 4.36489e-08 Force max component initial, final = 1.21095 1.86304e-08 Final line search alpha, max atom move = 1 1.86304e-08 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67697 | 0.67697 | 0.67697 | 0.0 | 83.17 Neigh | 0.042025 | 0.042025 | 0.042025 | 0.0 | 5.16 Comm | 0.023622 | 0.023622 | 0.023622 | 0.0 | 2.90 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.09 Other | | 0.07046 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20138 ave 20138 max 20138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20138 Ave neighs/atom = 173.603 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 : 257556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257556 -515.66002 -515.66002 -351.27852 -452.94058 115.70788 -716.60286 -515.66002 0 257600 -515.66254 -515.66254 -12.871598 -5.057523 9.5421357 -43.099408 -515.66254 0 257700 -515.6626 -515.6626 -32.008693 -32.798794 -25.920944 -37.306341 -515.6626 0 257800 -515.66261 -515.66261 -0.35631073 -12.976599 1.316038 10.591629 -515.66261 0 257900 -515.66262 -515.66262 2.0214233 -0.4080428 1.6274697 4.8448431 -515.66262 0 258000 -515.66262 -515.66262 -0.081514716 0.11269241 -0.23613311 -0.12110345 -515.66262 0 258100 -515.66262 -515.66262 -0.065633129 -0.021902465 -0.0800635 -0.094933422 -515.66262 0 258200 -515.66262 -515.66262 -0.038722472 -0.030880586 -0.061725691 -0.023561138 -515.66262 0 258300 -515.66262 -515.66262 -0.021387047 -0.053719987 0.0049343895 -0.015375544 -515.66262 0 258400 -515.66262 -515.66262 -2.8345849e-06 1.2271843e-05 -1.6784018e-05 -3.9915799e-06 -515.66262 0 258494 -515.66262 -515.66262 3.0448219e-08 4.8873035e-08 -9.5668736e-09 5.2038495e-08 -515.66262 0 Loop time of 1.07929 on 1 procs for 938 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 = -515.660015146 -515.662617676 -515.662617676 Force two-norm initial, final = 0.727785 6.64976e-11 Force max component initial, final = 0.565188 4.10426e-11 Final line search alpha, max atom move = 1 4.10426e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89795 | 0.89795 | 0.89795 | 0.0 | 83.20 Neigh | 0.055442 | 0.055442 | 0.055442 | 0.0 | 5.14 Comm | 0.031749 | 0.031749 | 0.031749 | 0.0 | 2.94 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.09 Other | | 0.09297 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 Neighbor list builds = 109 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 : 258494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258494 -515.66919 -515.66919 94.39364 -369.01118 303.72048 348.47162 -515.66919 0 258500 -515.67 -515.67 -64.486148 -50.109004 -67.664624 -75.684817 -515.67 0 258600 -515.67029 -515.67029 -15.412324 -24.090349 -16.107618 -6.0390049 -515.67029 0 258700 -515.6703 -515.6703 0.26470744 3.3529413 0.65074019 -3.2095591 -515.6703 0 258800 -515.6703 -515.6703 0.1757665 0.19052028 0.1801821 0.15659712 -515.6703 0 258900 -515.6703 -515.6703 -0.00086616733 -0.00061019599 -0.00066121431 -0.0013270917 -515.6703 0 259000 -515.6703 -515.6703 -7.0863716e-08 -1.4440404e-07 -4.3206176e-07 3.6387465e-07 -515.6703 0 259048 -515.6703 -515.6703 -9.3365808e-09 -1.8632933e-08 -6.6267974e-09 -2.7500124e-09 -515.6703 0 Loop time of 0.635164 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 = -515.669187486 -515.670296776 -515.670296776 Force two-norm initial, final = 0.497411 2.48572e-11 Force max component initial, final = 0.290997 1.46971e-11 Final line search alpha, max atom move = 1 1.46971e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53038 | 0.53038 | 0.53038 | 0.0 | 83.50 Neigh | 0.030489 | 0.030489 | 0.030489 | 0.0 | 4.80 Comm | 0.018409 | 0.018409 | 0.018409 | 0.0 | 2.90 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.09 Other | | 0.05519 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20150 ave 20150 max 20150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20150 Ave neighs/atom = 173.707 Neighbor list builds = 63 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 : 259048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259048 -515.62966 -515.62966 360.71184 -399.05339 460.58096 1020.608 -515.62966 0 259100 -515.63208 -515.63208 2.0968884 9.9166147 -6.422224 2.7962745 -515.63208 0 259200 -515.63213 -515.63213 0.51031805 0.91591711 0.77097301 -0.15593597 -515.63213 0 259300 -515.63213 -515.63213 0.27712957 0.30448799 0.32097342 0.20592731 -515.63213 0 259400 -515.63213 -515.63213 -0.010876198 -0.0070895853 -0.0046955615 -0.020843447 -515.63213 0 259500 -515.63213 -515.63213 -0.00038616724 0.00030552675 -0.0010893076 -0.00037472085 -515.63213 0 259600 -515.63213 -515.63213 8.8054319e-09 3.6931285e-09 1.6249405e-08 6.473762e-09 -515.63213 0 259620 -515.63213 -515.63213 -2.4909352e-08 -1.2740654e-08 -3.3808645e-08 -2.8178757e-08 -515.63213 0 Loop time of 0.658482 on 1 procs for 572 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 = -515.629663574 -515.632132433 -515.632132433 Force two-norm initial, final = 0.974215 4.11719e-11 Force max component initial, final = 0.804868 2.66611e-11 Final line search alpha, max atom move = 1 2.66611e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55293 | 0.55293 | 0.55293 | 0.0 | 83.97 Neigh | 0.02831 | 0.02831 | 0.02831 | 0.0 | 4.30 Comm | 0.019004 | 0.019004 | 0.019004 | 0.0 | 2.89 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.08 Other | | 0.05758 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 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 : 259620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259620 -515.55934 -515.55934 401.04521 -553.40041 550.78289 1205.7532 -515.55934 0 259700 -515.56285 -515.56285 9.8943231 20.964366 1.558487 7.1601164 -515.56285 0 259800 -515.56287 -515.56287 0.3617565 4.8288285 -2.3903708 -1.3531881 -515.56287 0 259900 -515.56287 -515.56287 0.058162032 0.094473831 0.054385558 0.025626706 -515.56287 0 260000 -515.56287 -515.56287 0.0047626441 0.0039023403 0.0037746522 0.0066109399 -515.56287 0 260100 -515.56287 -515.56287 0.00055847472 0.0004986183 0.00064287051 0.00053393536 -515.56287 0 260200 -515.56287 -515.56287 1.990472e-07 -1.8087363e-07 5.9647996e-07 1.8153526e-07 -515.56287 0 260231 -515.56287 -515.56287 -8.4481908e-08 1.3137403e-08 -3.6791368e-09 -2.6290399e-07 -515.56287 0 Loop time of 0.666788 on 1 procs for 611 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 = -515.559339637 -515.562870644 -515.562870644 Force two-norm initial, final = 1.17951 2.36354e-10 Force max component initial, final = 0.951015 2.0734e-10 Final line search alpha, max atom move = 1 2.0734e-10 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56707 | 0.56707 | 0.56707 | 0.0 | 85.04 Neigh | 0.022251 | 0.022251 | 0.022251 | 0.0 | 3.34 Comm | 0.018955 | 0.018955 | 0.018955 | 0.0 | 2.84 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.09 Other | | 0.05783 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20146 ave 20146 max 20146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20146 Ave neighs/atom = 173.672 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 : 260231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260231 -515.47068 -515.47068 275.38243 -20.251013 -86.63588 933.03417 -515.47068 0 260300 -515.47336 -515.47336 -6.953771 -4.3484038 -10.028228 -6.4846815 -515.47336 0 260400 -515.47337 -515.47337 0.11686125 0.31679357 0.25340973 -0.21961955 -515.47337 0 260500 -515.47337 -515.47337 0.53506379 0.95939389 0.57625136 0.069546139 -515.47337 0 260600 -515.47337 -515.47337 0.049580919 -0.27974392 0.84682169 -0.41833501 -515.47337 0 260700 -515.47337 -515.47337 0.00057770966 0.0012169486 0.00071396399 -0.0001977836 -515.47337 0 260800 -515.47337 -515.47337 9.88729e-06 -8.3401436e-05 3.2200313e-05 8.0862993e-05 -515.47337 0 260900 -515.47337 -515.47337 -2.7041209e-06 -3.7984126e-06 -1.1158728e-06 -3.1980771e-06 -515.47337 0 261000 -515.47337 -515.47337 -7.0352915e-10 3.4813525e-08 -3.677884e-08 -1.4527305e-10 -515.47337 0 261011 -515.47337 -515.47337 1.0406123e-09 3.6625227e-09 -2.2833522e-09 1.7426664e-09 -515.47337 0 Loop time of 0.868709 on 1 procs for 780 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 = -515.470679382 -515.473370416 -515.473370416 Force two-norm initial, final = 0.801643 1.15138e-11 Force max component initial, final = 0.736031 3.20152e-12 Final line search alpha, max atom move = 1 3.20152e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74527 | 0.74527 | 0.74527 | 0.0 | 85.79 Neigh | 0.021441 | 0.021441 | 0.021441 | 0.0 | 2.47 Comm | 0.024232 | 0.024232 | 0.024232 | 0.0 | 2.79 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.09 Other | | 0.07685 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 261011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261011 -515.37402 -515.37402 372.91632 -634.33414 467.05391 1286.0292 -515.37402 0 261100 -515.37806 -515.37806 -23.473582 3.9706098 -39.71003 -34.681327 -515.37806 0 261200 -515.37808 -515.37808 0.6870688 0.64735573 2.0424397 -0.62858903 -515.37808 0 261300 -515.37808 -515.37808 -0.079123123 -0.60455345 0.14973533 0.21744875 -515.37808 0 261400 -515.37808 -515.37808 -0.00088360609 -0.00081483207 -0.00098703081 -0.0008489554 -515.37808 0 261500 -515.37808 -515.37808 -1.9234259e-05 -1.9553942e-05 -1.9297665e-05 -1.8851168e-05 -515.37808 0 261566 -515.37808 -515.37808 -1.5170316e-09 1.4044699e-08 7.758068e-09 -2.6353862e-08 -515.37808 0 Loop time of 0.626399 on 1 procs for 555 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 = -515.374022213 -515.378076353 -515.378076353 Force two-norm initial, final = 1.24419 3.82273e-11 Force max component initial, final = 1.0146 2.0789e-11 Final line search alpha, max atom move = 1 2.0789e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52552 | 0.52552 | 0.52552 | 0.0 | 83.90 Neigh | 0.028473 | 0.028473 | 0.028473 | 0.0 | 4.55 Comm | 0.018052 | 0.018052 | 0.018052 | 0.0 | 2.88 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.09 Other | | 0.05369 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 261566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261566 -515.2731 -515.2731 336.0035 -610.30716 421.36449 1196.9532 -515.2731 0 261600 -515.27671 -515.27671 52.521003 93.703564 15.333985 48.525459 -515.27671 0 261700 -515.2768 -515.2768 -0.52544454 -3.0286892 2.8239628 -1.3716073 -515.2768 0 261800 -515.2768 -515.2768 -1.0100244 -1.2307406 -1.0588851 -0.74044737 -515.2768 0 261900 -515.2768 -515.2768 0.39556799 0.3305223 0.17590756 0.6802741 -515.2768 0 262000 -515.2768 -515.2768 0.26844077 0.28428629 0.30158777 0.21944826 -515.2768 0 262100 -515.2768 -515.2768 -0.0015759755 -0.0034148281 -0.0010387064 -0.00027439197 -515.2768 0 262199 -515.2768 -515.2768 0.00064319389 0.00040467045 0.00025641334 0.0012684979 -515.2768 0 Loop time of 0.701629 on 1 procs for 633 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 = -515.273101441 -515.276804442 -515.276804442 Force two-norm initial, final = 1.16675 1.07296e-06 Force max component initial, final = 0.94446 1.0008e-06 Final line search alpha, max atom move = 1 1.0008e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59711 | 0.59711 | 0.59711 | 0.0 | 85.10 Neigh | 0.023039 | 0.023039 | 0.023039 | 0.0 | 3.28 Comm | 0.019817 | 0.019817 | 0.019817 | 0.0 | 2.82 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.09 Other | | 0.06093 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 262199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262199 -515.17515 -515.17515 332.62118 -481.00946 340.69727 1138.1757 -515.17515 0 262200 -515.17539 -515.17539 -351.71186 -476.76967 -244.73183 -333.63408 -515.17539 0 262300 -515.17845 -515.17845 14.742767 31.922375 -18.00919 30.315115 -515.17845 0 262400 -515.17846 -515.17846 -0.080469346 -1.0562882 0.7438388 0.071041364 -515.17846 0 262500 -515.17846 -515.17846 0.0031358627 -0.022695204 0.033217577 -0.0011147852 -515.17846 0 262600 -515.17846 -515.17846 -0.012657405 0.013266782 -0.034486938 -0.016752058 -515.17846 0 262645 -515.17846 -515.17846 0.00016054835 -0.0011427685 0.0014292889 0.00019512464 -515.17846 0 Loop time of 0.522114 on 1 procs for 446 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 = -515.175145712 -515.17845608 -515.17845608 Force two-norm initial, final = 1.06634 1.50151e-06 Force max component initial, final = 0.898202 1.12796e-06 Final line search alpha, max atom move = 1 1.12796e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43098 | 0.43098 | 0.43098 | 0.0 | 82.55 Neigh | 0.031113 | 0.031113 | 0.031113 | 0.0 | 5.96 Comm | 0.015284 | 0.015284 | 0.015284 | 0.0 | 2.93 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.09 Other | | 0.04418 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 262645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262645 -515.0881 -515.0881 370.42356 -254.96584 258.96111 1107.2754 -515.0881 0 262700 -515.09094 -515.09094 -30.040572 -39.363726 3.337711 -54.095701 -515.09094 0 262800 -515.09097 -515.09097 0.023400709 -0.7724285 3.0693024 -2.2266718 -515.09097 0 262900 -515.09097 -515.09097 -0.73712801 -0.22019036 -1.3105709 -0.68062274 -515.09097 0 263000 -515.09097 -515.09097 0.15637893 0.1335957 -0.051381386 0.38692247 -515.09097 0 263100 -515.09097 -515.09097 0.00075540941 -0.0039003489 0.010581667 -0.0044150895 -515.09097 0 263200 -515.09097 -515.09097 -0.0012577482 -0.0015920163 -0.00031691103 -0.0018643174 -515.09097 0 263300 -515.09097 -515.09097 -4.9752384e-06 -1.0001214e-05 -5.1926326e-05 4.7001826e-05 -515.09097 0 263304 -515.09097 -515.09097 0.00010222777 0.00015863449 6.2522151e-05 8.5526661e-05 -515.09097 0 Loop time of 0.724478 on 1 procs for 659 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 = -515.088096235 -515.090971757 -515.090971757 Force two-norm initial, final = 0.969799 1.51163e-07 Force max component initial, final = 0.873942 1.25241e-07 Final line search alpha, max atom move = 1 1.25241e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61171 | 0.61171 | 0.61171 | 0.0 | 84.44 Neigh | 0.029069 | 0.029069 | 0.029069 | 0.0 | 4.01 Comm | 0.020759 | 0.020759 | 0.020759 | 0.0 | 2.87 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.09 Other | | 0.06211 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20310 ave 20310 max 20310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20310 Ave neighs/atom = 175.086 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 : 263304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263304 -515.01829 -515.01829 439.12758 38.607662 193.26558 1085.5095 -515.01829 0 263400 -515.02071 -515.02071 -2.8132289 -4.7950789 -2.809432 -0.83517591 -515.02071 0 263500 -515.02072 -515.02072 -2.6030981 -4.7385568 -0.78609259 -2.284645 -515.02072 0 263600 -515.02072 -515.02072 -1.4536575 -2.3549025 -0.37338714 -1.6326827 -515.02072 0 263700 -515.02072 -515.02072 0.69686761 -0.41198144 0.88146373 1.6211205 -515.02072 0 263800 -515.02072 -515.02072 0.2500932 0.37115875 0.22522522 0.15389562 -515.02072 0 263900 -515.02072 -515.02072 0.015263736 -0.018267084 -0.031627673 0.095685966 -515.02072 0 264000 -515.02072 -515.02072 0.0046950981 0.005822977 0.0034672436 0.0047950736 -515.02072 0 264090 -515.02072 -515.02072 -0.00013925985 -0.00030186169 5.8839466e-05 -0.00017475734 -515.02072 0 Loop time of 0.898788 on 1 procs for 786 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 = -515.01828751 -515.020717563 -515.020717563 Force two-norm initial, final = 0.911537 2.79907e-07 Force max component initial, final = 0.856914 2.38343e-07 Final line search alpha, max atom move = 1 2.38343e-07 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76229 | 0.76229 | 0.76229 | 0.0 | 84.81 Neigh | 0.030788 | 0.030788 | 0.030788 | 0.0 | 3.43 Comm | 0.025488 | 0.025488 | 0.025488 | 0.0 | 2.84 Output | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.04 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.09 Other | | 0.07904 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20318 ave 20318 max 20318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20318 Ave neighs/atom = 175.155 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 : 264090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264090 -514.97077 -514.97077 454.51819 256.91305 136.07826 970.56326 -514.97077 0 264100 -514.97224 -514.97224 -4.8432104 105.5058 -119.45472 -0.58071003 -514.97224 0 264200 -514.97259 -514.97259 -3.9216036 -11.08811 -0.65898862 -0.017712461 -514.97259 0 264300 -514.97259 -514.97259 -3.0463345 -1.1560361 -5.8173648 -2.1656024 -514.97259 0 264400 -514.97259 -514.97259 -0.84306503 -1.0884954 1.5571119 -2.9978116 -514.97259 0 264500 -514.97259 -514.97259 0.32159011 0.31974683 0.40888784 0.23613568 -514.97259 0 264600 -514.97259 -514.97259 -0.00050822352 0.0020551455 5.5147573e-05 -0.0036349636 -514.97259 0 264700 -514.97259 -514.97259 -1.8318418e-06 -1.3193249e-05 2.6887479e-06 5.0089759e-06 -514.97259 0 264800 -514.97259 -514.97259 1.681866e-07 1.7632613e-07 1.4893649e-07 1.7929717e-07 -514.97259 0 264879 -514.97259 -514.97259 2.3449121e-09 4.4148186e-09 1.5383045e-09 1.0816133e-09 -514.97259 0 Loop time of 0.831103 on 1 procs for 789 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 = -514.970772317 -514.972591882 -514.972591882 Force two-norm initial, final = 0.829908 2.0349e-11 Force max component initial, final = 0.766347 4.33587e-12 Final line search alpha, max atom move = 1 4.33587e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71402 | 0.71402 | 0.71402 | 0.0 | 85.91 Neigh | 0.02056 | 0.02056 | 0.02056 | 0.0 | 2.47 Comm | 0.023174 | 0.023174 | 0.023174 | 0.0 | 2.79 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.09 Other | | 0.07244 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 264879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264879 -514.94929 -514.94929 341.1619 262.1599 72.756982 688.56882 -514.94929 0 264900 -514.95011 -514.95011 -98.998269 -198.96794 -52.837577 -45.189289 -514.95011 0 265000 -514.95024 -514.95024 1.8591374 3.4211469 -5.9278906 8.0841558 -514.95024 0 265100 -514.95024 -514.95024 -0.27240886 -0.55173168 -0.38745193 0.12195701 -514.95024 0 265200 -514.95024 -514.95024 -0.02920235 -0.018703308 -0.043794958 -0.025108784 -514.95024 0 265300 -514.95024 -514.95024 1.0416801e-07 -6.9635368e-07 -2.2480668e-07 1.2336644e-06 -514.95024 0 265364 -514.95024 -514.95024 1.3101676e-08 1.1964011e-08 1.7859639e-08 9.4813786e-09 -514.95024 0 Loop time of 0.53175 on 1 procs for 485 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 = -514.949288599 -514.950241158 -514.950241158 Force two-norm initial, final = 0.603254 6.92304e-11 Force max component initial, final = 0.54382 1.92211e-11 Final line search alpha, max atom move = 1 1.92211e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45109 | 0.45109 | 0.45109 | 0.0 | 84.83 Neigh | 0.018986 | 0.018986 | 0.018986 | 0.0 | 3.57 Comm | 0.015193 | 0.015193 | 0.015193 | 0.0 | 2.86 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.09 Other | | 0.04592 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 265364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265364 -514.95372 -514.95372 30.041113 -32.741693 -6.6432213 129.50825 -514.95372 0 265400 -514.95404 -514.95404 10.94928 31.478801 -0.15495558 1.5239958 -514.95404 0 265500 -514.95407 -514.95407 -4.4144406 0.09495813 -1.9970926 -11.341187 -514.95407 0 265600 -514.95407 -514.95407 2.1260478 0.81738058 2.4238576 3.1369051 -514.95407 0 265700 -514.95407 -514.95407 0.00056196684 -0.0056984729 0.0054344478 0.0019499257 -514.95407 0 265800 -514.95407 -514.95407 6.4369299e-08 -7.6579542e-08 1.9247203e-07 7.7215408e-08 -514.95407 0 265826 -514.95407 -514.95407 3.5865629e-09 1.214971e-08 -1.1693917e-08 1.0303896e-08 -514.95407 0 Loop time of 0.519608 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 = -514.953723945 -514.954068674 -514.954068674 Force two-norm initial, final = 0.142878 5.9196e-10 Force max component initial, final = 0.102303 1.33324e-10 Final line search alpha, max atom move = 1 1.33324e-10 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44209 | 0.44209 | 0.44209 | 0.0 | 85.08 Neigh | 0.016864 | 0.016864 | 0.016864 | 0.0 | 3.25 Comm | 0.014678 | 0.014678 | 0.014678 | 0.0 | 2.82 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.09 Other | | 0.04538 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20142 ave 20142 max 20142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20142 Ave neighs/atom = 173.638 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 : 265826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265826 -514.98074 -514.98074 -229.66204 -263.80097 -76.018022 -349.16712 -514.98074 0 265900 -514.98135 -514.98135 -6.9808617 -12.168791 -1.6912089 -7.082585 -514.98135 0 266000 -514.98136 -514.98136 -1.9811273 1.3728018 -1.7898609 -5.5263227 -514.98136 0 266100 -514.98136 -514.98136 0.001317254 0.27931369 -1.0987223 0.82336039 -514.98136 0 266200 -514.98136 -514.98136 0.036545276 0.078668773 0.041720125 -0.010753071 -514.98136 0 266291 -514.98136 -514.98136 -0.0086200781 -0.0029175481 -0.0037355717 -0.019207115 -514.98136 0 Loop time of 0.557339 on 1 procs for 465 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 = -514.980742469 -514.981362941 -514.981362941 Force two-norm initial, final = 0.379793 2.66512e-05 Force max component initial, final = 0.275823 1.51714e-05 Final line search alpha, max atom move = 1 1.51714e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45666 | 0.45666 | 0.45666 | 0.0 | 81.94 Neigh | 0.036679 | 0.036679 | 0.036679 | 0.0 | 6.58 Comm | 0.016407 | 0.016407 | 0.016407 | 0.0 | 2.94 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.09 Other | | 0.04701 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20150 ave 20150 max 20150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20150 Ave neighs/atom = 173.707 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 : 266291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266291 -515.02723 -515.02723 -305.77079 -203.92946 -126.7499 -586.633 -515.02723 0 266300 -515.0283 -515.0283 -288.36744 -97.57712 -360.86646 -406.65874 -515.0283 0 266400 -515.02846 -515.02846 -7.5254566 -4.3244694 6.9319628 -25.183863 -515.02846 0 266500 -515.02846 -515.02846 1.5350832 0.18258265 1.7972215 2.6254455 -515.02846 0 266600 -515.02846 -515.02846 0.1261057 0.069964502 0.1394079 0.16894469 -515.02846 0 266700 -515.02846 -515.02846 0.20742046 0.21226579 0.23353639 0.17645922 -515.02846 0 266800 -515.02846 -515.02846 0.00042866115 9.1995496e-05 0.0007354878 0.00045850015 -515.02846 0 266900 -515.02846 -515.02846 8.7099051e-06 8.2724695e-06 1.0232766e-05 7.6244797e-06 -515.02846 0 267000 -515.02846 -515.02846 1.4244672e-08 -3.0713394e-08 -1.0374126e-06 1.11086e-06 -515.02846 0 267076 -515.02846 -515.02846 -1.0294384e-08 -1.8720913e-08 8.4904351e-09 -2.0652674e-08 -515.02846 0 Loop time of 0.899555 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 = -515.027229652 -515.028461903 -515.028461903 Force two-norm initial, final = 0.540429 5.57133e-11 Force max component initial, final = 0.463352 1.63115e-11 Final line search alpha, max atom move = 1 1.63115e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77354 | 0.77354 | 0.77354 | 0.0 | 85.99 Neigh | 0.020195 | 0.020195 | 0.020195 | 0.0 | 2.24 Comm | 0.025032 | 0.025032 | 0.025032 | 0.0 | 2.78 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.09 Other | | 0.07976 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 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 : 267076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267076 -515.08965 -515.08965 -302.09901 2.1262256 -177.85475 -730.56852 -515.08965 0 267100 -515.09137 -515.09137 15.139263 21.391001 -12.427407 36.454195 -515.09137 0 267200 -515.09144 -515.09144 -9.5985547 -19.220741 -1.8448737 -7.7300489 -515.09144 0 267300 -515.09144 -515.09144 -0.081847977 -0.1412267 -0.084923856 -0.019393372 -515.09144 0 267400 -515.09144 -515.09144 -0.044366713 -0.050160978 -0.060635244 -0.022303917 -515.09144 0 267500 -515.09144 -515.09144 -0.0045863524 -0.0022047582 -0.0074721681 -0.004082131 -515.09144 0 267600 -515.09144 -515.09144 -1.6682991e-06 -1.6308504e-06 -7.4501958e-07 -2.6290274e-06 -515.09144 0 267654 -515.09144 -515.09144 -7.874339e-09 4.7466728e-08 -7.1464459e-08 3.7471401e-10 -515.09144 0 Loop time of 0.67378 on 1 procs for 578 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 = -515.089652549 -515.091443073 -515.091443073 Force two-norm initial, final = 0.641736 2.48346e-10 Force max component initial, final = 0.576948 7.31442e-11 Final line search alpha, max atom move = 1 7.31442e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56492 | 0.56492 | 0.56492 | 0.0 | 83.84 Neigh | 0.030456 | 0.030456 | 0.030456 | 0.0 | 4.52 Comm | 0.019383 | 0.019383 | 0.019383 | 0.0 | 2.88 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.09 Other | | 0.05829 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20274 ave 20274 max 20274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20274 Ave neighs/atom = 174.776 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 : 267654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267654 -515.16468 -515.16468 -314.76118 187.27088 -243.97757 -887.57684 -515.16468 0 267700 -515.16713 -515.16713 -3.390012 -11.484363 -5.9288429 7.2431695 -515.16713 0 267800 -515.16717 -515.16717 0.097196992 2.4936218 0.10783767 -2.3098685 -515.16717 0 267900 -515.16717 -515.16717 0.2829528 0.75416819 -0.028630447 0.12332066 -515.16717 0 268000 -515.16717 -515.16717 0.26546241 0.29328715 0.35048067 0.1526194 -515.16717 0 268100 -515.16717 -515.16717 -0.0298394 -0.035318755 -0.025088017 -0.029111427 -515.16717 0 268106 -515.16717 -515.16717 -0.0010281382 0.002197073 -0.004157331 -0.0011241565 -515.16717 0 Loop time of 0.534452 on 1 procs for 452 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 = -515.164683719 -515.167166703 -515.167166703 Force two-norm initial, final = 0.792899 4.2942e-06 Force max component initial, final = 0.700835 3.28233e-06 Final line search alpha, max atom move = 1 3.28233e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44831 | 0.44831 | 0.44831 | 0.0 | 83.88 Neigh | 0.023697 | 0.023697 | 0.023697 | 0.0 | 4.43 Comm | 0.015417 | 0.015417 | 0.015417 | 0.0 | 2.88 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.09 Other | | 0.04646 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20162 ave 20162 max 20162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20162 Ave neighs/atom = 173.81 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 : 268106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268106 -515.24865 -515.24865 -330.87329 338.57554 -319.95355 -1011.2419 -515.24865 0 268200 -515.25174 -515.25174 1.2398648 3.1065844 -0.25988025 0.87289035 -515.25174 0 268300 -515.25175 -515.25175 -0.23093502 1.3505441 -0.51472304 -1.5286261 -515.25175 0 268400 -515.25175 -515.25175 -0.24881745 -0.34149051 -0.35566733 -0.049294499 -515.25175 0 268500 -515.25175 -515.25175 0.094568847 -0.33170302 0.69482684 -0.079417273 -515.25175 0 268600 -515.25175 -515.25175 0.0050930109 0.0050470801 0.0044269074 0.0058050451 -515.25175 0 268680 -515.25175 -515.25175 2.5532692e-05 4.4870239e-05 6.0215644e-06 2.5706272e-05 -515.25175 0 Loop time of 0.6487 on 1 procs for 574 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 = -515.248652883 -515.251753907 -515.251753907 Force two-norm initial, final = 0.930456 2.69722e-07 Force max component initial, final = 0.798357 7.25417e-08 Final line search alpha, max atom move = 1 7.25417e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53367 | 0.53367 | 0.53367 | 0.0 | 82.27 Neigh | 0.041017 | 0.041017 | 0.041017 | 0.0 | 6.32 Comm | 0.019132 | 0.019132 | 0.019132 | 0.0 | 2.95 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.09 Other | | 0.05419 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 268680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268680 -515.33584 -515.33584 -323.9501 473.64991 -372.69832 -1072.8019 -515.33584 0 268700 -515.33906 -515.33906 -80.945406 -60.608161 -107.55768 -74.670376 -515.33906 0 268800 -515.33928 -515.33928 0.32161517 0.53597374 0.63166682 -0.20279505 -515.33928 0 268900 -515.33928 -515.33928 0.65624317 1.1577975 0.46753391 0.34339812 -515.33928 0 269000 -515.33928 -515.33928 0.092448966 0.38383247 -0.28329889 0.17681332 -515.33928 0 269100 -515.33928 -515.33928 -5.1655567e-05 0.0073793365 -0.010550857 0.0030165541 -515.33928 0 269200 -515.33928 -515.33928 0.00015474587 0.00015306522 0.00016745328 0.00014371912 -515.33928 0 269300 -515.33928 -515.33928 2.0588861e-06 2.589989e-06 1.2901454e-06 2.2965238e-06 -515.33928 0 269336 -515.33928 -515.33928 9.4865128e-10 -2.0177155e-08 -4.0808163e-09 2.7103925e-08 -515.33928 0 Loop time of 0.758913 on 1 procs for 656 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 = -515.335843228 -515.339281391 -515.339281391 Force two-norm initial, final = 1.02026 3.76678e-11 Force max component initial, final = 0.846816 2.13966e-11 Final line search alpha, max atom move = 1 2.13966e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64681 | 0.64681 | 0.64681 | 0.0 | 85.23 Neigh | 0.023688 | 0.023688 | 0.023688 | 0.0 | 3.12 Comm | 0.021257 | 0.021257 | 0.021257 | 0.0 | 2.80 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.09 Other | | 0.06633 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 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 : 269336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269336 -515.41782 -515.41782 -310.61126 535.34035 -377.05166 -1090.1225 -515.41782 0 269400 -515.42127 -515.42127 -42.985214 -38.084327 -34.032523 -56.838791 -515.42127 0 269500 -515.42132 -515.42132 11.19015 12.628693 12.826213 8.1155441 -515.42132 0 269600 -515.42132 -515.42132 -0.59751288 0.73104819 0.51670863 -3.0402954 -515.42132 0 269700 -515.42132 -515.42132 0.080289554 0.76274125 0.10526836 -0.62714095 -515.42132 0 269800 -515.42132 -515.42132 2.9705743e-05 0.0012361407 0.00061052962 -0.0017575531 -515.42132 0 269900 -515.42132 -515.42132 -4.0678186e-06 0.00018154078 -4.1388977e-05 -0.00015235526 -515.42132 0 270000 -515.42132 -515.42132 -1.8742688e-06 -3.5519941e-06 -6.6324605e-08 -2.0044877e-06 -515.42132 0 270059 -515.42132 -515.42132 1.0974169e-07 1.1021934e-07 1.0696566e-07 1.1204008e-07 -515.42132 0 Loop time of 0.863911 on 1 procs for 723 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 = -515.41782195 -515.421323668 -515.421323668 Force two-norm initial, final = 1.04876 2.07671e-10 Force max component initial, final = 0.860346 8.84357e-11 Final line search alpha, max atom move = 1 8.84357e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66585 | 0.66585 | 0.66585 | 0.0 | 77.07 Neigh | 0.10176 | 0.10176 | 0.10176 | 0.0 | 11.78 Comm | 0.02762 | 0.02762 | 0.02762 | 0.0 | 3.20 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.08 Other | | 0.06783 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 Neighbor list builds = 200 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270059 -515.48393 -515.48393 -276.04034 517.85658 -328.23573 -1017.7419 -515.48393 0 270100 -515.48695 -515.48695 -40.683451 -41.37228 -25.016653 -55.66142 -515.48695 0 270200 -515.48704 -515.48704 -10.299522 6.079618 4.0245488 -41.002734 -515.48704 0 270300 -515.48707 -515.48707 4.8910969 5.3728612 5.3115853 3.9888443 -515.48707 0 270400 -515.48707 -515.48707 -0.91824937 -0.44353335 -0.48010654 -1.8311082 -515.48707 0 270500 -515.48707 -515.48707 -0.24198885 -0.062159316 -0.12082671 -0.54298053 -515.48707 0 270600 -515.48707 -515.48707 0.21064436 0.20773142 0.20722095 0.21698071 -515.48707 0 270700 -515.48707 -515.48707 3.52705e-05 0.059688613 0.048293723 -0.10787652 -515.48707 0 270800 -515.48707 -515.48707 -0.00041927123 -0.0037248078 -0.0014630894 0.0039300835 -515.48707 0 270900 -515.48707 -515.48707 -1.4259381e-06 4.6739733e-06 -3.0679863e-06 -5.8838012e-06 -515.48707 0 270944 -515.48707 -515.48707 -6.6261784e-06 7.3360584e-06 -1.8668136e-05 -8.5464578e-06 -515.48707 0 Loop time of 1.10707 on 1 procs for 885 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 = -515.483929837 -515.487069984 -515.487069984 Force two-norm initial, final = 0.977867 2.14461e-08 Force max component initial, final = 0.803093 1.47309e-08 Final line search alpha, max atom move = 1 1.47309e-08 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85629 | 0.85629 | 0.85629 | 0.0 | 77.35 Neigh | 0.12653 | 0.12653 | 0.12653 | 0.0 | 11.43 Comm | 0.035029 | 0.035029 | 0.035029 | 0.0 | 3.16 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.08 Other | | 0.08811 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20058 ave 20058 max 20058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20058 Ave neighs/atom = 172.914 Neighbor list builds = 260 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270944 -515.5234 -515.5234 -211.41038 444.52368 -250.21138 -828.54345 -515.5234 0 271000 -515.52542 -515.52542 -51.451921 -1.6294397 -35.1759 -117.55042 -515.52542 0 271100 -515.52552 -515.52552 9.2875775 12.402633 12.311079 3.1490202 -515.52552 0 271200 -515.52554 -515.52554 -1.2376056 -5.7366843 -0.69489692 2.7187645 -515.52554 0 271300 -515.52554 -515.52554 -0.15565027 -1.7782952 -0.36372882 1.6750732 -515.52554 0 271400 -515.52554 -515.52554 -0.00053781462 4.9086772e-05 -0.001306105 -0.00035642565 -515.52554 0 271500 -515.52554 -515.52554 -1.4304876e-05 -2.0566451e-05 -1.8279015e-05 -4.0691603e-06 -515.52554 0 271516 -515.52554 -515.52554 -2.9739487e-05 -3.4744822e-05 1.9743389e-05 -7.4217028e-05 -515.52554 0 Loop time of 0.753997 on 1 procs for 572 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 = -515.52339916 -515.52554171 -515.52554171 Force two-norm initial, final = 0.799512 7.27185e-08 Force max component initial, final = 0.6537 5.85636e-08 Final line search alpha, max atom move = 1 5.85636e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56353 | 0.56353 | 0.56353 | 0.0 | 74.74 Neigh | 0.10685 | 0.10685 | 0.10685 | 0.0 | 14.17 Comm | 0.024728 | 0.024728 | 0.024728 | 0.0 | 3.28 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.08 Other | | 0.05816 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 222 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271516 -515.52436 -515.52436 42.821133 473.08223 -148.84902 -195.76981 -515.52436 0 271600 -515.52527 -515.52527 4.8093556 -4.8891537 -9.2229142 28.540135 -515.52527 0 271700 -515.5253 -515.5253 4.9479164 0.20833387 0.28665025 14.348765 -515.5253 0 271800 -515.52531 -515.52531 9.3645036 2.2538613 1.9676106 23.872039 -515.52531 0 271900 -515.52533 -515.52533 -1.6225155 -0.84306652 -1.8708175 -2.1536626 -515.52533 0 272000 -515.52534 -515.52534 0.7272982 0.76090243 0.88860186 0.53239031 -515.52534 0 272100 -515.52534 -515.52534 0.22009159 0.27334616 0.13665174 0.25027688 -515.52534 0 272200 -515.52534 -515.52534 0.24676379 0.25172269 0.19137478 0.29719389 -515.52534 0 272300 -515.52534 -515.52534 0.0091571695 0.0097672587 0.003960642 0.013743608 -515.52534 0 272400 -515.52534 -515.52534 3.0868888e-05 -4.3393661e-06 0.00025532034 -0.00015837431 -515.52534 0 272500 -515.52534 -515.52534 3.1632482e-05 1.4353079e-05 4.6486611e-05 3.4057757e-05 -515.52534 0 272600 -515.52534 -515.52534 6.6564098e-08 1.0315734e-07 9.4680858e-08 1.8540941e-09 -515.52534 0 272602 -515.52534 -515.52534 7.1604552e-08 -1.4823711e-07 -3.0545947e-08 3.9359671e-07 -515.52534 0 Loop time of 1.46892 on 1 procs for 1086 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 = -515.524360291 -515.525335821 -515.525335821 Force two-norm initial, final = 0.447364 3.48278e-10 Force max component initial, final = 0.373207 3.10535e-10 Final line search alpha, max atom move = 1 3.10535e-10 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0666 | 1.0666 | 1.0666 | 0.0 | 72.61 Neigh | 0.24198 | 0.24198 | 0.24198 | 0.0 | 16.47 Comm | 0.04888 | 0.04888 | 0.04888 | 0.0 | 3.33 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.08 Other | | 0.1101 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20062 ave 20062 max 20062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20062 Ave neighs/atom = 172.948 Neighbor list builds = 466 Dangerous builds = 396 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272602 -515.47821 -515.47821 425.51614 559.84245 -48.53874 765.24471 -515.47821 0 272700 -515.48088 -515.48088 18.133095 6.8904449 14.284646 33.224195 -515.48088 0 272800 -515.4809 -515.4809 -1.7018643 0.1653749 -6.2293556 0.95838785 -515.4809 0 272900 -515.4809 -515.4809 -0.13457295 -0.32480549 -0.0034666004 -0.07544675 -515.4809 0 273000 -515.4809 -515.4809 -0.16011807 -0.034042864 0.039869556 -0.48618089 -515.4809 0 273100 -515.4809 -515.4809 -0.034254256 -0.031550483 -0.025697546 -0.04551474 -515.4809 0 273200 -515.4809 -515.4809 -0.0055310594 -0.0081495397 -0.013425702 0.0049820634 -515.4809 0 273286 -515.4809 -515.4809 -0.0023327097 -0.0041749411 -0.00073169611 -0.0020914919 -515.4809 0 Loop time of 0.814573 on 1 procs for 684 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 = -515.478211039 -515.480900609 -515.480900609 Force two-norm initial, final = 0.796737 3.82873e-06 Force max component initial, final = 0.6037 3.29389e-06 Final line search alpha, max atom move = 1 3.29389e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68583 | 0.68583 | 0.68583 | 0.0 | 84.20 Neigh | 0.034366 | 0.034366 | 0.034366 | 0.0 | 4.22 Comm | 0.023227 | 0.023227 | 0.023227 | 0.0 | 2.85 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.08 Other | | 0.07034 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20054 ave 20054 max 20054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20054 Ave neighs/atom = 172.879 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 : 273286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273286 -515.39212 -515.39212 654.59123 503.40951 -9.4953603 1469.8596 -515.39212 0 273300 -515.39788 -515.39788 -259.06796 -408.77875 -129.24144 -239.1837 -515.39788 0 273400 -515.39856 -515.39856 6.6335993 6.7603516 10.224313 2.9161332 -515.39856 0 273500 -515.39858 -515.39858 -0.83323542 -2.7741453 -0.23525702 0.50969609 -515.39858 0 273600 -515.39858 -515.39858 -0.096807885 -0.039266105 -0.17524497 -0.075912579 -515.39858 0 273700 -515.39858 -515.39858 0.082167004 0.08025608 -0.42829147 0.5945364 -515.39858 0 273800 -515.39858 -515.39858 -0.0015679314 -0.0088791137 0.0016883169 0.0024870028 -515.39858 0 273900 -515.39858 -515.39858 -0.0006850466 -0.00046712452 -0.0008360363 -0.00075197898 -515.39858 0 274000 -515.39858 -515.39858 -8.7078166e-06 -1.1718717e-05 -4.7986149e-06 -9.6061181e-06 -515.39858 0 274100 -515.39858 -515.39858 7.6226939e-09 1.0148409e-08 5.889953e-09 6.8297196e-09 -515.39858 0 274120 -515.39858 -515.39858 2.7893161e-09 4.5856962e-09 7.6457005e-10 3.017682e-09 -515.39858 0 Loop time of 0.934968 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 = -515.39212042 -515.398579389 -515.398579389 Force two-norm initial, final = 1.30046 5.90623e-12 Force max component initial, final = 1.15983 3.6195e-12 Final line search alpha, max atom move = 1 3.6195e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79173 | 0.79173 | 0.79173 | 0.0 | 84.68 Neigh | 0.035769 | 0.035769 | 0.035769 | 0.0 | 3.83 Comm | 0.026278 | 0.026278 | 0.026278 | 0.0 | 2.81 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.09 Other | | 0.08018 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20058 ave 20058 max 20058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20058 Ave neighs/atom = 172.914 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 : 274120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274120 -515.27942 -515.27942 649.77948 246.4477 -45.77509 1748.6658 -515.27942 0 274200 -515.28798 -515.28798 18.833704 50.45496 19.040288 -12.994137 -515.28798 0 274300 -515.28805 -515.28805 5.2113972 3.6110121 3.9642872 8.0588923 -515.28805 0 274400 -515.28805 -515.28805 -1.4502687 -0.058484358 0.51391297 -4.8062346 -515.28805 0 274500 -515.28805 -515.28805 -2.451067 -2.387504 -1.9677171 -2.99798 -515.28805 0 274600 -515.28805 -515.28805 0.11165216 0.20470369 0.44940789 -0.31915511 -515.28805 0 274700 -515.28805 -515.28805 0.3665629 0.46895052 0.26995458 0.36078359 -515.28805 0 274800 -515.28805 -515.28805 -0.0050079623 0.041325445 0.20924969 -0.26559902 -515.28805 0 274900 -515.28805 -515.28805 0.0020322695 -0.00074754767 0.014671007 -0.0078266505 -515.28805 0 275000 -515.28805 -515.28805 5.3658709e-07 -7.7534239e-06 7.9857351e-06 1.37745e-06 -515.28805 0 275069 -515.28805 -515.28805 -3.3545605e-08 -7.324268e-08 -3.4192874e-08 6.7987382e-09 -515.28805 0 Loop time of 1.12348 on 1 procs for 949 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 = -515.279420873 -515.288051402 -515.288051402 Force two-norm initial, final = 1.48689 9.71119e-11 Force max component initial, final = 1.38028 5.78346e-11 Final line search alpha, max atom move = 1 5.78346e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92856 | 0.92856 | 0.92856 | 0.0 | 82.65 Neigh | 0.065568 | 0.065568 | 0.065568 | 0.0 | 5.84 Comm | 0.033027 | 0.033027 | 0.033027 | 0.0 | 2.94 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.09 Other | | 0.09515 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 132 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 : 275069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275069 -515.14658 -515.14658 524.37203 -117.92686 -104.27815 1795.3211 -515.14658 0 275100 -515.15524 -515.15524 -20.142431 -55.656263 -32.150562 27.379531 -515.15524 0 275200 -515.1556 -515.1556 -2.4343736 -3.0901176 -3.5077409 -0.70526229 -515.1556 0 275300 -515.1556 -515.1556 -1.1848242 0.98165346 -3.3996087 -1.1365174 -515.1556 0 275400 -515.1556 -515.1556 -0.90075757 -1.7055681 1.0527914 -2.049496 -515.1556 0 275500 -515.1556 -515.1556 0.026009424 0.0017821388 0.0093537417 0.066892391 -515.1556 0 275600 -515.1556 -515.1556 0.012474455 0.0093995744 0.01446225 0.013561541 -515.1556 0 275700 -515.1556 -515.1556 0.003306989 0.0047336264 -5.220644e-05 0.0052395471 -515.1556 0 275721 -515.1556 -515.1556 -0.0032573661 4.7789933e-05 -0.0063530609 -0.0034668274 -515.1556 0 Loop time of 0.742265 on 1 procs for 652 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 = -515.146582241 -515.155600425 -515.155600425 Force two-norm initial, final = 1.52112 6.9241e-06 Force max component initial, final = 1.41755 5.0174e-06 Final line search alpha, max atom move = 1 5.0174e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61768 | 0.61768 | 0.61768 | 0.0 | 83.22 Neigh | 0.039632 | 0.039632 | 0.039632 | 0.0 | 5.34 Comm | 0.021363 | 0.021363 | 0.021363 | 0.0 | 2.88 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.09 Other | | 0.06281 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 275721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275721 -515.00029 -515.00029 397.68956 -475.02653 -146.55211 1814.6473 -515.00029 0 275800 -515.00934 -515.00934 -16.188602 -13.658123 -54.714703 19.807021 -515.00934 0 275900 -515.00934 -515.00934 0.086474295 0.1345726 0.15060826 -0.025757971 -515.00934 0 276000 -515.00934 -515.00934 0.5852838 0.59644376 0.35636134 0.80304632 -515.00934 0 276100 -515.00934 -515.00934 -0.0078762751 -0.048323091 -0.0056703695 0.030364635 -515.00934 0 276200 -515.00934 -515.00934 0.0085723553 0.047984583 -0.011387318 -0.010880199 -515.00934 0 276208 -515.00934 -515.00934 0.00048896982 -0.069872585 0.030547464 0.04079203 -515.00934 0 Loop time of 0.580351 on 1 procs for 487 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 = -515.000293681 -515.00934382 -515.00934382 Force two-norm initial, final = 1.58128 6.87017e-05 Force max component initial, final = 1.43316 5.52093e-05 Final line search alpha, max atom move = 1 5.52093e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48674 | 0.48674 | 0.48674 | 0.0 | 83.87 Neigh | 0.025488 | 0.025488 | 0.025488 | 0.0 | 4.39 Comm | 0.016855 | 0.016855 | 0.016855 | 0.0 | 2.90 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.09 Other | | 0.05065 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 276208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276208 -514.85038 -514.85038 252.93819 -766.23032 -209.9423 1734.9872 -514.85038 0 276300 -514.85856 -514.85856 10.717427 9.8770346 5.7242332 16.551014 -514.85856 0 276400 -514.85857 -514.85857 -0.69655603 -2.5095253 -1.245406 1.6652632 -514.85857 0 276500 -514.85857 -514.85857 1.7002401 0.17940092 2.9960175 1.9253018 -514.85857 0 276600 -514.85857 -514.85857 -0.29830435 -0.62283995 -0.3482357 0.076162602 -514.85857 0 276700 -514.85857 -514.85857 0.00041969504 0.0067505539 -0.00044429323 -0.0050471755 -514.85857 0 276800 -514.85857 -514.85857 -0.0003804543 0.002076814 -0.0010987058 -0.0021194711 -514.85857 0 276881 -514.85857 -514.85857 3.3934679e-05 4.5003661e-05 1.2988454e-05 4.3811923e-05 -514.85857 0 Loop time of 0.766622 on 1 procs for 673 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 = -514.850379781 -514.858568005 -514.858568005 Force two-norm initial, final = 1.59292 5.5476e-08 Force max component initial, final = 1.37052 3.55663e-08 Final line search alpha, max atom move = 1 3.55663e-08 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64685 | 0.64685 | 0.64685 | 0.0 | 84.38 Neigh | 0.031259 | 0.031259 | 0.031259 | 0.0 | 4.08 Comm | 0.021744 | 0.021744 | 0.021744 | 0.0 | 2.84 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.09 Other | | 0.06595 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 276881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276881 -514.7054 -514.7054 133.65883 -879.76118 -291.75352 1572.4912 -514.7054 0 276900 -514.71164 -514.71164 51.847185 18.788774 -83.151563 219.90434 -514.71164 0 277000 -514.71209 -514.71209 -8.1590098 -6.4356463 -0.44052748 -17.600855 -514.71209 0 277100 -514.7121 -514.7121 -1.0332276 -1.0013805 -0.90366978 -1.1946324 -514.7121 0 277200 -514.7121 -514.7121 -0.46362655 -0.62873024 -0.020105053 -0.74204435 -514.7121 0 277300 -514.7121 -514.7121 0.0030921532 -0.032275227 0.02616956 0.015382127 -514.7121 0 277400 -514.7121 -514.7121 0.00050803621 0.0037455741 -0.0020288158 -0.00019264964 -514.7121 0 277500 -514.7121 -514.7121 4.835441e-06 -3.5553127e-05 -8.4993554e-06 5.8558806e-05 -514.7121 0 277600 -514.7121 -514.7121 8.4964338e-07 2.5151334e-06 2.2001955e-06 -2.1663987e-06 -514.7121 0 277676 -514.7121 -514.7121 -5.1224967e-08 -6.7221072e-08 -3.0283899e-08 -5.6169929e-08 -514.7121 0 Loop time of 0.916525 on 1 procs for 795 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 = -514.705395743 -514.712098168 -514.712098168 Force two-norm initial, final = 1.51601 7.40327e-11 Force max component initial, final = 1.24233 5.31292e-11 Final line search alpha, max atom move = 1 5.31292e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77024 | 0.77024 | 0.77024 | 0.0 | 84.04 Neigh | 0.040823 | 0.040823 | 0.040823 | 0.0 | 4.45 Comm | 0.026389 | 0.026389 | 0.026389 | 0.0 | 2.88 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.09 Other | | 0.07808 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 277676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277676 -514.57155 -514.57155 145.30998 -723.62284 -317.34586 1476.8987 -514.57155 0 277700 -514.57692 -514.57692 1.1222815 24.836058 -8.6220126 -12.847201 -514.57692 0 277800 -514.57724 -514.57724 0.84314967 -0.70591029 3.0608906 0.17446866 -514.57724 0 277900 -514.57724 -514.57724 0.10843948 -0.083865253 -0.026335353 0.43551903 -514.57724 0 278000 -514.57724 -514.57724 -0.0030992401 0.00034848987 -0.0051212573 -0.0045249529 -514.57724 0 278100 -514.57724 -514.57724 -9.4854947e-06 -9.5502202e-06 -1.2990971e-05 -5.9152925e-06 -514.57724 0 278186 -514.57724 -514.57724 -4.0694868e-08 -1.1583961e-07 -1.9876679e-07 1.9252179e-07 -514.57724 0 Loop time of 0.626495 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 = -514.571545744 -514.577239413 -514.577239413 Force two-norm initial, final = 1.39152 2.49652e-10 Force max component initial, final = 1.16691 1.57068e-10 Final line search alpha, max atom move = 1 1.57068e-10 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51098 | 0.51098 | 0.51098 | 0.0 | 81.56 Neigh | 0.043645 | 0.043645 | 0.043645 | 0.0 | 6.97 Comm | 0.018645 | 0.018645 | 0.018645 | 0.0 | 2.98 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.08 Other | | 0.05261 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 87 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 : 278186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278186 -514.45504 -514.45504 238.55461 -419.3951 -278.10454 1413.1635 -514.45504 0 278200 -514.45954 -514.45954 -237.12861 -167.98486 -387.9188 -155.48217 -514.45954 0 278300 -514.46008 -514.46008 1.5895805 3.1245768 0.26163725 1.3825275 -514.46008 0 278400 -514.46009 -514.46009 0.38997208 0.36158691 1.1257211 -0.31739175 -514.46009 0 278500 -514.46009 -514.46009 0.27181788 0.027852351 0.60990342 0.17769789 -514.46009 0 278600 -514.46009 -514.46009 -0.00094602965 -0.036567426 -0.0058897709 0.039619108 -514.46009 0 278646 -514.46009 -514.46009 0.0094661155 0.057701824 0.0014632937 -0.030766772 -514.46009 0 Loop time of 0.538962 on 1 procs for 460 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 = -514.455041294 -514.460088799 -514.460088799 Force two-norm initial, final = 1.25148 5.21527e-05 Force max component initial, final = 1.11668 4.56089e-05 Final line search alpha, max atom move = 1 4.56089e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4485 | 0.4485 | 0.4485 | 0.0 | 83.22 Neigh | 0.028914 | 0.028914 | 0.028914 | 0.0 | 5.36 Comm | 0.015618 | 0.015618 | 0.015618 | 0.0 | 2.90 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.09 Other | | 0.04536 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 278646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278646 -514.36199 -514.36199 312.57505 -149.48808 -213.99078 1301.204 -514.36199 0 278700 -514.36614 -514.36614 -14.078527 -40.627988 19.135473 -20.743067 -514.36614 0 278800 -514.36627 -514.36627 -6.1882729 -7.0748913 -5.1862655 -6.303662 -514.36627 0 278900 -514.36627 -514.36627 0.35736347 0.65690616 -0.73836928 1.1535535 -514.36627 0 279000 -514.36627 -514.36627 -0.0010009344 -0.00070959398 -0.00064136064 -0.0016518485 -514.36627 0 279100 -514.36627 -514.36627 -2.4950753e-06 -6.0995898e-06 -5.0979948e-06 3.7123586e-06 -514.36627 0 279177 -514.36627 -514.36627 8.9357072e-08 9.651911e-08 1.0824407e-07 6.3308038e-08 -514.36627 0 Loop time of 0.596627 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 = -514.361992441 -514.366272524 -514.366272524 Force two-norm initial, final = 1.11084 1.2972e-10 Force max component initial, final = 1.02838 8.55727e-11 Final line search alpha, max atom move = 1 8.55727e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4997 | 0.4997 | 0.4997 | 0.0 | 83.75 Neigh | 0.028977 | 0.028977 | 0.028977 | 0.0 | 4.86 Comm | 0.017103 | 0.017103 | 0.017103 | 0.0 | 2.87 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.09 Other | | 0.05023 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 279177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279177 -514.29607 -514.29607 291.78049 -40.878358 -169.04635 1085.2662 -514.29607 0 279200 -514.29881 -514.29881 -181.96553 -220.19553 -189.09969 -136.60138 -514.29881 0 279300 -514.29903 -514.29903 -3.2700242 -1.6899964 -11.131519 3.0114428 -514.29903 0 279400 -514.29903 -514.29903 -3.3061912 -5.5664868 -2.7861749 -1.5659118 -514.29903 0 279500 -514.29903 -514.29903 1.0292562 1.6463638 0.43642959 1.0049752 -514.29903 0 279600 -514.29903 -514.29903 -0.060340388 0.25379246 0.017037971 -0.45185159 -514.29903 0 279700 -514.29903 -514.29903 -0.0033296421 0.0035439584 -0.0027254011 -0.010807484 -514.29903 0 279800 -514.29903 -514.29903 -0.00035099043 0.0010768827 -0.0011424916 -0.00098736244 -514.29903 0 279900 -514.29903 -514.29903 -6.8310088e-06 -6.7926535e-06 -6.568985e-06 -7.1313877e-06 -514.29903 0 280000 -514.29903 -514.29903 -2.7370954e-08 -8.7058566e-08 -1.6232748e-08 2.1178452e-08 -514.29903 0 280010 -514.29903 -514.29903 -4.5095964e-09 -7.0135166e-09 1.0332007e-08 -1.6847279e-08 -514.29903 0 Loop time of 0.926538 on 1 procs for 833 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 = -514.296073121 -514.299031486 -514.299031486 Force two-norm initial, final = 0.919042 1.66949e-11 Force max component initial, final = 0.857913 1.33175e-11 Final line search alpha, max atom move = 1 1.33175e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78816 | 0.78816 | 0.78816 | 0.0 | 85.07 Neigh | 0.031651 | 0.031651 | 0.031651 | 0.0 | 3.42 Comm | 0.02609 | 0.02609 | 0.02609 | 0.0 | 2.82 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.09 Other | | 0.07957 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 280010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280010 -514.25527 -514.25527 152.35089 -111.20954 -150.31347 718.57569 -514.25527 0 280100 -514.25656 -514.25656 -0.95866594 0.87080978 1.4583286 -5.2051362 -514.25656 0 280200 -514.25656 -514.25656 0.63131195 0.55994184 0.61185308 0.72214093 -514.25656 0 280300 -514.25656 -514.25656 0.24027724 0.52524584 0.15395021 0.041635673 -514.25656 0 280400 -514.25656 -514.25656 -0.24321103 -0.32198108 -0.28967041 -0.11798162 -514.25656 0 280500 -514.25656 -514.25656 -0.48798719 -0.44858824 -0.72362122 -0.29175211 -514.25656 0 280600 -514.25656 -514.25656 -0.39852562 -0.62169083 -0.34842123 -0.2254648 -514.25656 0 280700 -514.25656 -514.25656 -0.33503327 -0.31375247 -0.1822952 -0.50905214 -514.25656 0 280800 -514.25656 -514.25656 -0.028595916 -0.016349359 0.0019249571 -0.071363347 -514.25656 0 280900 -514.25656 -514.25656 -2.6927536e-05 -5.7949476e-05 -4.9144413e-05 2.6311282e-05 -514.25656 0 281000 -514.25656 -514.25656 -6.479589e-07 -6.9748355e-07 -5.830393e-07 -6.6335384e-07 -514.25656 0 281029 -514.25656 -514.25656 -1.1952134e-08 6.1918192e-08 8.1308326e-08 -1.7908292e-07 -514.25656 0 Loop time of 1.15109 on 1 procs for 1019 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 = -514.255272005 -514.25655988 -514.25655988 Force two-norm initial, final = 0.619529 1.73207e-10 Force max component initial, final = 0.568157 1.41588e-10 Final line search alpha, max atom move = 1 1.41588e-10 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99166 | 0.99166 | 0.99166 | 0.0 | 86.15 Neigh | 0.023375 | 0.023375 | 0.023375 | 0.0 | 2.03 Comm | 0.032011 | 0.032011 | 0.032011 | 0.0 | 2.78 Output | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.04 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.09 Other | | 0.1025 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 281029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281029 -514.23374 -514.23374 44.478638 -151.56157 -104.22202 389.2195 -514.23374 0 281100 -514.23409 -514.23409 -2.0830958 -0.69624819 -0.79029835 -4.762741 -514.23409 0 281200 -514.2341 -514.2341 0.025047012 -0.71378867 -0.35339175 1.1423215 -514.2341 0 281300 -514.2341 -514.2341 0.075688036 0.14731162 0.05535937 0.02439312 -514.2341 0 281400 -514.2341 -514.2341 0.054289922 0.052517718 0.051677384 0.058674664 -514.2341 0 281500 -514.2341 -514.2341 2.7796031e-06 3.5318369e-06 3.3923736e-06 1.4145988e-06 -514.2341 0 281600 -514.2341 -514.2341 1.2521201e-08 -5.7520595e-08 6.1726032e-08 3.3358166e-08 -514.2341 0 281631 -514.2341 -514.2341 -1.5030999e-08 -4.1460429e-08 -1.5384994e-08 1.1752426e-08 -514.2341 0 Loop time of 0.65995 on 1 procs for 602 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 = -514.233744886 -514.234095479 -514.234095479 Force two-norm initial, final = 0.355093 3.80835e-11 Force max component initial, final = 0.307777 3.27875e-11 Final line search alpha, max atom move = 1 3.27875e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57024 | 0.57024 | 0.57024 | 0.0 | 86.41 Neigh | 0.012072 | 0.012072 | 0.012072 | 0.0 | 1.83 Comm | 0.018205 | 0.018205 | 0.018205 | 0.0 | 2.76 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.09 Other | | 0.05872 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 281631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281631 -514.22885 -514.22885 51.234026 -23.384767 -5.6102403 182.69709 -514.22885 0 281700 -514.22892 -514.22892 -3.9658519 6.6954913 -13.090851 -5.5021963 -514.22892 0 281800 -514.22892 -514.22892 0.6981864 1.0012946 -1.2503916 2.3436562 -514.22892 0 281900 -514.22892 -514.22892 -0.059821574 -0.11785961 -0.19014131 0.12853621 -514.22892 0 282000 -514.22892 -514.22892 5.5190682e-05 -0.00025543331 0.00032789571 9.3109647e-05 -514.22892 0 282100 -514.22892 -514.22892 8.3446409e-07 8.2673341e-07 7.5987278e-07 9.1678609e-07 -514.22892 0 282152 -514.22892 -514.22892 2.2218918e-08 2.8148116e-08 4.667993e-08 -8.1712938e-09 -514.22892 0 Loop time of 0.518063 on 1 procs for 521 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 = -514.228845601 -514.22891846 -514.22891846 Force two-norm initial, final = 0.151832 4.56154e-11 Force max component initial, final = 0.144473 3.69148e-11 Final line search alpha, max atom move = 1 3.69148e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45136 | 0.45136 | 0.45136 | 0.0 | 87.12 Neigh | 0.0072491 | 0.0072491 | 0.0072491 | 0.0 | 1.40 Comm | 0.0142 | 0.0142 | 0.0142 | 0.0 | 2.74 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.09 Other | | 0.0447 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 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 : 282152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282152 -514.24077 -514.24077 66.080945 137.71518 95.696704 -35.169054 -514.24077 0 282200 -514.24085 -514.24085 0.014948505 -1.1128638 1.2260622 -0.06835286 -514.24085 0 282300 -514.24085 -514.24085 -0.065862057 -0.33659081 -0.13538469 0.27438933 -514.24085 0 282400 -514.24085 -514.24085 0.035692103 -0.049928096 0.18426597 -0.02726157 -514.24085 0 282500 -514.24085 -514.24085 0.099027027 -0.073552406 0.14915458 0.2214789 -514.24085 0 282600 -514.24085 -514.24085 -0.057701798 -0.061904318 -0.064318424 -0.046882653 -514.24085 0 282700 -514.24085 -514.24085 -0.016856407 -0.063783391 -0.026865339 0.040079509 -514.24085 0 282800 -514.24085 -514.24085 -0.0096311588 -0.01154809 -0.0050330815 -0.012312305 -514.24085 0 282848 -514.24085 -514.24085 -0.0043203043 -0.0051032436 -0.0025020074 -0.0053556621 -514.24085 0 Loop time of 0.731502 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 = -514.240769399 -514.240850127 -514.240850127 Force two-norm initial, final = 0.145501 7.94607e-06 Force max component initial, final = 0.108906 4.23547e-06 Final line search alpha, max atom move = 1 4.23547e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63908 | 0.63908 | 0.63908 | 0.0 | 87.37 Neigh | 0.0072591 | 0.0072591 | 0.0072591 | 0.0 | 0.99 Comm | 0.019897 | 0.019897 | 0.019897 | 0.0 | 2.72 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.09 Other | | 0.06448 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 282848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282848 -514.27141 -514.27141 -17.743205 166.72838 151.36265 -371.32064 -514.27141 0 282900 -514.27197 -514.27197 -4.7743912 -5.6932718 -8.5443502 -0.085551522 -514.27197 0 283000 -514.27199 -514.27199 1.9604712 6.5211065 7.2477784 -7.8874713 -514.27199 0 283100 -514.27199 -514.27199 1.0165201 4.7980712 -1.7553319 0.0068208323 -514.27199 0 283200 -514.27199 -514.27199 0.076166767 0.86449235 -0.38159164 -0.2544004 -514.27199 0 283266 -514.27199 -514.27199 -0.02195354 -0.0096055798 -0.035209327 -0.021045712 -514.27199 0 Loop time of 0.483988 on 1 procs for 418 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 = -514.271408085 -514.271988844 -514.271988844 Force two-norm initial, final = 0.366593 4.79117e-05 Force max component initial, final = 0.29365 2.78426e-05 Final line search alpha, max atom move = 1 2.78426e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39365 | 0.39365 | 0.39365 | 0.0 | 81.34 Neigh | 0.035163 | 0.035163 | 0.035163 | 0.0 | 7.27 Comm | 0.014425 | 0.014425 | 0.014425 | 0.0 | 2.98 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.09 Other | | 0.04022 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 66 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 : 283266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283266 -514.32435 -514.32435 -185.50845 69.489783 156.45874 -782.47388 -514.32435 0 283300 -514.32618 -514.32618 56.155893 42.230461 82.495339 43.74188 -514.32618 0 283400 -514.32631 -514.32631 18.772411 8.7557774 11.052438 36.509017 -514.32631 0 283500 -514.32632 -514.32632 -0.17203248 -3.4624247 -0.95253794 3.8988652 -514.32632 0 283600 -514.32633 -514.32633 -0.082921746 -0.54341971 -0.0091367344 0.3037912 -514.32633 0 283700 -514.32633 -514.32633 -0.0075818844 0.074697514 -0.064369696 -0.033073471 -514.32633 0 283747 -514.32633 -514.32633 0.0013463188 0.0014424665 0.0013755686 0.0012209213 -514.32633 0 Loop time of 0.572513 on 1 procs for 481 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 = -514.324345996 -514.326325153 -514.326325153 Force two-norm initial, final = 0.673106 2.10796e-06 Force max component initial, final = 0.618777 1.14052e-06 Final line search alpha, max atom move = 1 1.14052e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45283 | 0.45283 | 0.45283 | 0.0 | 79.09 Neigh | 0.054915 | 0.054915 | 0.054915 | 0.0 | 9.59 Comm | 0.017838 | 0.017838 | 0.017838 | 0.0 | 3.12 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.08 Other | | 0.04634 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 104 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 : 283747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283747 -514.40382 -514.40382 -321.12902 28.974795 161.69429 -1154.0562 -514.40382 0 283800 -514.40732 -514.40732 -17.834159 17.844369 -79.619504 8.2726594 -514.40732 0 283900 -514.40747 -514.40747 -2.5548617 -12.241681 -3.1061906 7.6832869 -514.40747 0 284000 -514.40748 -514.40748 1.5147491 2.3923514 0.35358613 1.7983098 -514.40748 0 284100 -514.40748 -514.40748 0.026525731 0.79652611 -1.69135 0.97440107 -514.40748 0 284200 -514.40748 -514.40748 -0.10713359 0.14221253 -0.31721233 -0.14640096 -514.40748 0 284300 -514.40748 -514.40748 -0.0011044613 -0.00093864318 -0.0024815308 0.00010679015 -514.40748 0 284333 -514.40748 -514.40748 0.00030700124 0.00080991133 0.00020070439 -8.9612009e-05 -514.40748 0 Loop time of 0.676886 on 1 procs for 586 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 = -514.403822078 -514.407477589 -514.407477589 Force two-norm initial, final = 0.972725 6.69964e-07 Force max component initial, final = 0.912476 6.40222e-07 Final line search alpha, max atom move = 1 6.40222e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5555 | 0.5555 | 0.5555 | 0.0 | 82.07 Neigh | 0.044192 | 0.044192 | 0.044192 | 0.0 | 6.53 Comm | 0.019823 | 0.019823 | 0.019823 | 0.0 | 2.93 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.09 Other | | 0.05666 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 284333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284333 -514.50955 -514.50955 -304.76202 208.13724 217.96247 -1340.3858 -514.50955 0 284400 -514.51421 -514.51421 5.4612211 54.816022 -104.21243 65.780068 -514.51421 0 284500 -514.5143 -514.5143 -12.969521 -9.9746595 -16.978024 -11.95588 -514.5143 0 284600 -514.5143 -514.5143 3.4637505 3.044845 2.5255959 4.8208106 -514.5143 0 284700 -514.5143 -514.5143 -0.42656518 1.0559288 -1.5231487 -0.8124757 -514.5143 0 284800 -514.5143 -514.5143 0.67802399 0.40496945 0.91776719 0.71133532 -514.5143 0 284900 -514.5143 -514.5143 -0.1013432 -0.10266499 -0.021375991 -0.17998863 -514.5143 0 284933 -514.5143 -514.5143 0.0016610832 -0.0055994364 0.00056201114 0.010020675 -514.5143 0 Loop time of 0.753792 on 1 procs for 600 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 = -514.509551814 -514.514303723 -514.514303723 Force two-norm initial, final = 1.14385 1.20847e-05 Force max component initial, final = 1.05954 7.92185e-06 Final line search alpha, max atom move = 1 7.92185e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58616 | 0.58616 | 0.58616 | 0.0 | 77.76 Neigh | 0.082048 | 0.082048 | 0.082048 | 0.0 | 10.88 Comm | 0.024208 | 0.024208 | 0.024208 | 0.0 | 3.21 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.08 Other | | 0.06064 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 156 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284933 -514.63568 -514.63568 -195.99106 521.05165 288.60925 -1397.6341 -514.63568 0 285000 -514.64083 -514.64083 -31.471994 -1.4008402 -37.285174 -55.729968 -514.64083 0 285100 -514.64092 -514.64092 0.81592763 14.029829 17.288136 -28.870182 -514.64092 0 285200 -514.64093 -514.64093 6.9518338 6.3864949 6.8693705 7.5996362 -514.64093 0 285300 -514.64093 -514.64093 0.46353404 0.52261315 0.29153431 0.57645468 -514.64093 0 285400 -514.64093 -514.64093 0.018062148 0.22296374 -0.031307892 -0.1374694 -514.64093 0 285473 -514.64093 -514.64093 -0.00071466678 0.0088842559 0.0009880817 -0.012016338 -514.64093 0 Loop time of 0.695452 on 1 procs for 540 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 = -514.635681887 -514.640930547 -514.640930547 Force two-norm initial, final = 1.26003 1.18707e-05 Force max component initial, final = 1.10453 9.49841e-06 Final line search alpha, max atom move = 1 9.49841e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52411 | 0.52411 | 0.52411 | 0.0 | 75.36 Neigh | 0.09279 | 0.09279 | 0.09279 | 0.0 | 13.34 Comm | 0.022789 | 0.022789 | 0.022789 | 0.0 | 3.28 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.03 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.09 Other | | 0.05497 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 186 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285473 -514.7755 -514.7755 -143.95466 755.3101 305.75217 -1492.9263 -514.7755 0 285500 -514.78106 -514.78106 -68.502678 -17.839961 -101.76278 -85.905295 -514.78106 0 285600 -514.78157 -514.78157 2.4366908 18.17519 -12.22023 1.3551115 -514.78157 0 285700 -514.78158 -514.78158 -0.64872513 4.8337062 -4.2457129 -2.5341687 -514.78158 0 285800 -514.78158 -514.78158 -0.0088707243 0.032032194 -0.003242564 -0.055401803 -514.78158 0 285900 -514.78158 -514.78158 0.00014875195 0.0003788949 -1.391694e-05 8.12779e-05 -514.78158 0 286000 -514.78158 -514.78158 2.0188168e-05 3.1216396e-05 9.232091e-07 2.8424898e-05 -514.78158 0 286022 -514.78158 -514.78158 2.629073e-05 -5.1810014e-05 0.00010819539 2.2486811e-05 -514.78158 0 Loop time of 0.609235 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 = -514.775495163 -514.781582006 -514.781582006 Force two-norm initial, final = 1.40436 9.80528e-08 Force max component initial, final = 1.17967 8.54824e-08 Final line search alpha, max atom move = 1 8.54824e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49733 | 0.49733 | 0.49733 | 0.0 | 81.63 Neigh | 0.042069 | 0.042069 | 0.042069 | 0.0 | 6.91 Comm | 0.018431 | 0.018431 | 0.018431 | 0.0 | 3.03 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.09 Other | | 0.05074 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 286022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286022 -514.92386 -514.92386 -217.52053 765.6437 240.48099 -1658.6863 -514.92386 0 286100 -514.9313 -514.9313 -14.705042 13.238842 -63.232324 5.878355 -514.9313 0 286200 -514.9314 -514.9314 -24.078347 -29.448668 -25.916044 -16.870328 -514.9314 0 286300 -514.93141 -514.93141 8.8418799 11.022953 10.612372 4.8903152 -514.93141 0 286400 -514.93141 -514.93141 3.9003492 3.2478474 3.5533701 4.89983 -514.93141 0 286500 -514.93141 -514.93141 0.0090065271 0.0082227254 -0.010517381 0.029314237 -514.93141 0 286600 -514.93141 -514.93141 0.0056040383 0.0068892973 0.0045058145 0.0054170032 -514.93141 0 286700 -514.93141 -514.93141 -5.5434806e-06 6.0354717e-06 -5.393504e-06 -1.7272409e-05 -514.93141 0 286791 -514.93141 -514.93141 9.9253998e-08 1.1891902e-07 9.7878358e-08 8.0964612e-08 -514.93141 0 Loop time of 0.852114 on 1 procs for 769 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 = -514.923858356 -514.931410059 -514.931410059 Force two-norm initial, final = 1.5222 1.72975e-10 Force max component initial, final = 1.3105 9.39115e-11 Final line search alpha, max atom move = 1 9.39115e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69264 | 0.69264 | 0.69264 | 0.0 | 81.28 Neigh | 0.062595 | 0.062595 | 0.062595 | 0.0 | 7.35 Comm | 0.025686 | 0.025686 | 0.025686 | 0.0 | 3.01 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.09 Other | | 0.07029 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 130 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286791 -515.07558 -515.07558 -396.56254 555.29178 118.08702 -1863.0664 -515.07558 0 286800 -515.08363 -515.08363 236.52893 107.28436 358.57658 243.72586 -515.08363 0 286900 -515.08493 -515.08493 1.3079478 -10.15091 -21.430048 35.504801 -515.08493 0 287000 -515.08496 -515.08496 -0.0042376849 2.0617966 -1.4541521 -0.62035748 -515.08496 0 287100 -515.08496 -515.08496 -0.17451255 -0.30015631 -0.23781967 0.014438316 -515.08496 0 287200 -515.08496 -515.08496 0.0016987928 0.003550565 0.0021486588 -0.00060284519 -515.08496 0 287252 -515.08496 -515.08496 -0.00013967695 -0.00014278783 -0.00013782193 -0.00013842109 -515.08496 0 Loop time of 0.540733 on 1 procs for 461 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 = -515.075575548 -515.084961663 -515.084961663 Force two-norm initial, final = 1.61376 2.4632e-07 Force max component initial, final = 1.47177 1.12737e-07 Final line search alpha, max atom move = 1 1.12737e-07 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42264 | 0.42264 | 0.42264 | 0.0 | 78.16 Neigh | 0.057436 | 0.057436 | 0.057436 | 0.0 | 10.62 Comm | 0.017025 | 0.017025 | 0.017025 | 0.0 | 3.15 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.08 Other | | 0.0431 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 114 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 : 287252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287252 -515.22505 -515.22505 -563.57981 263.83328 22.981909 -1977.5546 -515.22505 0 287300 -515.23516 -515.23516 -41.616424 13.559796 -22.762901 -115.64617 -515.23516 0 287400 -515.23539 -515.23539 -0.77959546 -0.73281865 -1.1629672 -0.44300048 -515.23539 0 287500 -515.23539 -515.23539 -0.55788192 0.19461722 -1.3151375 -0.55312552 -515.23539 0 287600 -515.23539 -515.23539 0.59312933 0.89960645 0.25296013 0.62682142 -515.23539 0 287700 -515.23539 -515.23539 -0.0071473373 -0.0028659638 -0.010259363 -0.0083166854 -515.23539 0 287701 -515.23539 -515.23539 0.0069266492 0.028030714 0.0045442495 -0.011795016 -515.23539 0 Loop time of 0.503118 on 1 procs for 449 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 = -515.225049447 -515.235390846 -515.235390846 Force two-norm initial, final = 1.65523 2.46007e-05 Force max component initial, final = 1.56184 2.21259e-05 Final line search alpha, max atom move = 1 2.21259e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41279 | 0.41279 | 0.41279 | 0.0 | 82.05 Neigh | 0.032955 | 0.032955 | 0.032955 | 0.0 | 6.55 Comm | 0.015038 | 0.015038 | 0.015038 | 0.0 | 2.99 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.09 Other | | 0.04179 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 287701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287701 -515.36427 -515.36427 -684.49148 -46.941064 -44.089897 -1962.4435 -515.36427 0 287800 -515.37439 -515.37439 17.169841 11.873919 4.9672379 34.668366 -515.37439 0 287900 -515.37444 -515.37444 2.8331894 3.7925848 2.3123392 2.3946442 -515.37444 0 288000 -515.37444 -515.37444 -1.1257618 -1.2498166 -0.59766725 -1.5298017 -515.37444 0 288100 -515.37444 -515.37444 -0.17417292 0.073787698 -0.49132259 -0.10498387 -515.37444 0 288200 -515.37444 -515.37444 -0.00020430506 0.0040726767 -0.004156453 -0.00052913895 -515.37444 0 288300 -515.37444 -515.37444 -0.00029763233 -0.00016439173 -0.00040411387 -0.0003243914 -515.37444 0 288347 -515.37444 -515.37444 0.00057529789 2.3908708e-05 0.0010206454 0.0006813395 -515.37444 0 Loop time of 0.766432 on 1 procs for 646 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 = -515.364270943 -515.374440532 -515.374440532 Force two-norm initial, final = 1.62881 9.78323e-07 Force max component initial, final = 1.54943 8.05569e-07 Final line search alpha, max atom move = 1 8.05569e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61798 | 0.61798 | 0.61798 | 0.0 | 80.63 Neigh | 0.061007 | 0.061007 | 0.061007 | 0.0 | 7.96 Comm | 0.02322 | 0.02322 | 0.02322 | 0.0 | 3.03 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.08 Other | | 0.06344 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 125 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 : 288347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288347 -515.48391 -515.48391 -732.62872 -299.58954 -94.211357 -1804.0853 -515.48391 0 288400 -515.49263 -515.49263 -0.075625517 -20.15936 25.552864 -5.62038 -515.49263 0 288500 -515.49278 -515.49278 0.67393175 -6.6310088 7.2610077 1.3917963 -515.49278 0 288600 -515.49279 -515.49279 0.083898878 0.057026491 0.051732576 0.14293757 -515.49279 0 288700 -515.49279 -515.49279 -0.00016850902 -0.014929134 0.010549361 0.0038742452 -515.49279 0 288800 -515.49279 -515.49279 1.3921431e-05 2.0428898e-05 2.3199776e-05 -1.8643812e-06 -515.49279 0 288862 -515.49279 -515.49279 1.9548355e-08 1.963686e-08 2.5540528e-08 1.3467676e-08 -515.49279 0 Loop time of 0.55859 on 1 procs for 515 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 = -515.483912136 -515.492787041 -515.492787041 Force two-norm initial, final = 1.51933 2.8264e-11 Force max component initial, final = 1.42389 2.01507e-11 Final line search alpha, max atom move = 1 2.01507e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.467 | 0.467 | 0.467 | 0.0 | 83.60 Neigh | 0.028294 | 0.028294 | 0.028294 | 0.0 | 5.07 Comm | 0.016068 | 0.016068 | 0.016068 | 0.0 | 2.88 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.09 Other | | 0.04662 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 288862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288862 -515.57229 -515.57229 -588.88037 -423.49112 -66.325577 -1276.8244 -515.57229 0 288900 -515.57718 -515.57718 -31.648194 -6.665036 -61.189599 -27.089947 -515.57718 0 289000 -515.57738 -515.57738 -22.982876 -25.975228 -13.104748 -29.868652 -515.57738 0 289100 -515.57739 -515.57739 11.034356 8.8018518 10.82905 13.472165 -515.57739 0 289200 -515.57739 -515.57739 -0.44996697 2.5437989 -0.6820855 -3.2116143 -515.57739 0 289300 -515.57739 -515.57739 -0.0034086968 -0.0055410298 -0.0038049794 -0.00088008109 -515.57739 0 289400 -515.57739 -515.57739 -0.00014622853 -0.0028071728 0.002098972 0.00026951521 -515.57739 0 289439 -515.57739 -515.57739 6.4708087e-06 1.389174e-05 7.647741e-05 -7.0956724e-05 -515.57739 0 Loop time of 0.66342 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 = -515.57229451 -515.57739409 -515.57739409 Force two-norm initial, final = 1.12071 1.57813e-07 Force max component initial, final = 1.00737 6.03192e-08 Final line search alpha, max atom move = 1 6.03192e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53274 | 0.53274 | 0.53274 | 0.0 | 80.30 Neigh | 0.05546 | 0.05546 | 0.05546 | 0.0 | 8.36 Comm | 0.020238 | 0.020238 | 0.020238 | 0.0 | 3.05 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.08 Other | | 0.05432 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 289439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289439 -515.6126 -515.6126 -211.14078 -380.75411 61.809287 -314.47751 -515.6126 0 289500 -515.6138 -515.6138 4.7495986 5.6759515 3.5054115 5.0674328 -515.6138 0 289600 -515.61384 -515.61384 10.994317 6.3826344 10.170726 16.429592 -515.61384 0 289700 -515.61385 -515.61385 1.4914731 2.163063 0.99178807 1.3195684 -515.61385 0 289800 -515.61385 -515.61385 0.065782613 0.075991483 -0.078819409 0.20017576 -515.61385 0 289900 -515.61385 -515.61385 0.0016399239 0.0086961721 -0.010750047 0.0069736466 -515.61385 0 290000 -515.61385 -515.61385 5.3748051e-05 0.00016409139 8.7372687e-05 -9.0219925e-05 -515.61385 0 290100 -515.61385 -515.61385 6.9596602e-06 -8.8382494e-05 5.8886244e-05 5.0375231e-05 -515.61385 0 290200 -515.61385 -515.61385 -1.0412522e-06 2.8861812e-06 -4.8626149e-06 -1.1473228e-06 -515.61385 0 290300 -515.61385 -515.61385 4.8894585e-09 6.7794848e-09 1.8961765e-08 -1.1072874e-08 -515.61385 0 290312 -515.61385 -515.61385 8.2757535e-09 1.1367801e-08 7.4476024e-09 6.0118571e-09 -515.61385 0 Loop time of 0.952674 on 1 procs for 873 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 = -515.61260003 -515.613848193 -515.613848193 Force two-norm initial, final = 0.434712 1.24718e-11 Force max component initial, final = 0.300318 8.9665e-12 Final line search alpha, max atom move = 1 8.9665e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80385 | 0.80385 | 0.80385 | 0.0 | 84.38 Neigh | 0.038354 | 0.038354 | 0.038354 | 0.0 | 4.03 Comm | 0.027371 | 0.027371 | 0.027371 | 0.0 | 2.87 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.09 Other | | 0.08204 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20146 ave 20146 max 20146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20146 Ave neighs/atom = 173.672 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 : 290312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290312 -515.59806 -515.59806 184.88511 -343.97913 230.6286 668.00587 -515.59806 0 290400 -515.59968 -515.59968 -10.308467 -11.75608 -25.734269 6.5649491 -515.59968 0 290500 -515.59969 -515.59969 -0.41276882 0.48437859 -0.36840679 -1.3542783 -515.59969 0 290600 -515.59969 -515.59969 0.35345414 -1.976952 0.59747697 2.4398375 -515.59969 0 290700 -515.59969 -515.59969 0.0010191089 -0.092316179 0.14011475 -0.044741242 -515.59969 0 290800 -515.59969 -515.59969 9.4675426e-08 -9.4262489e-07 7.4361247e-07 4.830387e-07 -515.59969 0 290900 -515.59969 -515.59969 1.2137262e-08 2.8085341e-08 3.0287912e-09 5.2976551e-09 -515.59969 0 Loop time of 0.64564 on 1 procs for 588 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 = -515.598064644 -515.599687616 -515.599687616 Force two-norm initial, final = 0.655972 2.36646e-11 Force max component initial, final = 0.526836 2.2156e-11 Final line search alpha, max atom move = 1 2.2156e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54198 | 0.54198 | 0.54198 | 0.0 | 83.94 Neigh | 0.028526 | 0.028526 | 0.028526 | 0.0 | 4.42 Comm | 0.018624 | 0.018624 | 0.018624 | 0.0 | 2.88 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.09 Other | | 0.05583 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20138 ave 20138 max 20138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20138 Ave neighs/atom = 173.603 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 : 290900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290900 -515.54241 -515.54241 374.09591 -434.99159 364.27738 1193.0019 -515.54241 0 291000 -515.54575 -515.54575 2.0561706 2.3176107 1.4788232 2.372078 -515.54575 0 291100 -515.54575 -515.54575 -0.045660582 -0.098536229 -0.044569996 0.0061244804 -515.54575 0 291200 -515.54575 -515.54575 -0.00072855974 -0.0073435588 -0.0112187 0.01637658 -515.54575 0 291276 -515.54575 -515.54575 -2.8863777e-05 -2.7376336e-05 -2.6347041e-05 -3.2867953e-05 -515.54575 0 Loop time of 0.423895 on 1 procs for 376 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 = -515.542413344 -515.545749417 -515.545749417 Force two-norm initial, final = 1.08901 7.78427e-08 Force max component initial, final = 0.940948 2.59205e-08 Final line search alpha, max atom move = 1 2.59205e-08 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35475 | 0.35475 | 0.35475 | 0.0 | 83.69 Neigh | 0.020057 | 0.020057 | 0.020057 | 0.0 | 4.73 Comm | 0.01228 | 0.01228 | 0.01228 | 0.0 | 2.90 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.09 Other | | 0.03639 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 291276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291276 -515.46083 -515.46083 374.64184 -592.43041 437.01361 1279.3423 -515.46083 0 291300 -515.4646 -515.4646 -18.76568 -24.642783 8.0479147 -39.702173 -515.4646 0 291400 -515.46475 -515.46475 -2.8148658 8.7613761 -1.7438656 -15.462108 -515.46475 0 291500 -515.46476 -515.46476 -0.5754643 -0.58898588 1.8056392 -2.9430462 -515.46476 0 291600 -515.46476 -515.46476 -0.32393259 -0.18442172 -0.71735862 -0.070017425 -515.46476 0 291700 -515.46476 -515.46476 -0.015076129 0.0062188681 -0.0015474608 -0.049899793 -515.46476 0 291764 -515.46476 -515.46476 -0.013134616 -0.017129613 -0.045228699 0.022954464 -515.46476 0 Loop time of 0.561617 on 1 procs for 488 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 = -515.460831585 -515.464758819 -515.464758819 Force two-norm initial, final = 1.21643 4.23693e-05 Force max component initial, final = 1.00919 3.56763e-05 Final line search alpha, max atom move = 1 3.56763e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46435 | 0.46435 | 0.46435 | 0.0 | 82.68 Neigh | 0.032895 | 0.032895 | 0.032895 | 0.0 | 5.86 Comm | 0.016345 | 0.016345 | 0.016345 | 0.0 | 2.91 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.09 Other | | 0.04742 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 291764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291764 -515.3688 -515.3688 321.30784 -10.300644 -49.1044 1023.3286 -515.3688 0 291800 -515.37172 -515.37172 47.430871 54.030087 -6.3197775 94.582304 -515.37172 0 291900 -515.37177 -515.37177 -4.0642769 0.62842553 -1.1880102 -11.633246 -515.37177 0 292000 -515.37177 -515.37177 0.19384061 1.7911228 -0.42588991 -0.78371109 -515.37177 0 292100 -515.37177 -515.37177 0.20031938 0.25085491 0.09739063 0.25271261 -515.37177 0 292200 -515.37177 -515.37177 -2.6788524e-05 -2.5405765e-05 -2.6612104e-05 -2.8347704e-05 -515.37177 0 292300 -515.37177 -515.37177 -3.0979955e-08 -1.9017269e-07 6.1130918e-08 3.6101906e-08 -515.37177 0 292369 -515.37177 -515.37177 -1.4099752e-09 -5.3978677e-08 3.8834194e-08 1.0914558e-08 -515.37177 0 Loop time of 0.696278 on 1 procs for 605 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 = -515.368803525 -515.371768986 -515.371768986 Force two-norm initial, final = 0.870817 5.51321e-11 Force max component initial, final = 0.807354 4.25933e-11 Final line search alpha, max atom move = 1 4.25933e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59131 | 0.59131 | 0.59131 | 0.0 | 84.92 Neigh | 0.023046 | 0.023046 | 0.023046 | 0.0 | 3.31 Comm | 0.019739 | 0.019739 | 0.019739 | 0.0 | 2.83 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.09 Other | | 0.06143 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 292369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292369 -515.26401 -515.26401 348.32575 -623.69123 339.29254 1329.3759 -515.26401 0 292400 -515.26814 -515.26814 36.452187 33.860303 -29.58071 105.07697 -515.26814 0 292500 -515.26829 -515.26829 -16.083061 -25.055358 -3.881349 -19.312475 -515.26829 0 292600 -515.2683 -515.2683 0.37508029 -1.3859163 -1.0608598 3.572017 -515.2683 0 292700 -515.2683 -515.2683 0.80779386 2.5124124 1.7128386 -1.8018694 -515.2683 0 292800 -515.2683 -515.2683 0.041029444 -0.49796049 -0.91110151 1.5321503 -515.2683 0 292900 -515.2683 -515.2683 -0.031024035 0.2023418 -0.015913202 -0.2795007 -515.2683 0 293000 -515.2683 -515.2683 -0.12573948 -0.13761737 -0.08104095 -0.15856012 -515.2683 0 293100 -515.2683 -515.2683 2.6236202e-05 -0.00018795288 0.0016282381 -0.0013615766 -515.2683 0 293200 -515.2683 -515.2683 1.6325185e-06 1.7185203e-06 1.5487434e-06 1.6302919e-06 -515.2683 0 293290 -515.2683 -515.2683 -5.5598364e-09 -1.057107e-08 -8.847686e-09 2.7392465e-09 -515.2683 0 Loop time of 1.01166 on 1 procs for 921 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 = -515.264010644 -515.268300863 -515.268300863 Force two-norm initial, final = 1.24804 1.91514e-11 Force max component initial, final = 1.04894 8.34479e-12 Final line search alpha, max atom move = 1 8.34479e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85 | 0.85 | 0.85 | 0.0 | 84.02 Neigh | 0.044933 | 0.044933 | 0.044933 | 0.0 | 4.44 Comm | 0.029002 | 0.029002 | 0.029002 | 0.0 | 2.87 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.09 Other | | 0.08666 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 293290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293290 -515.15798 -515.15798 341.47119 -541.64922 304.81096 1261.2518 -515.15798 0 293300 -515.16148 -515.16148 2.1755503 5.2375244 -6.3772226 7.6663489 -515.16148 0 293400 -515.16194 -515.16194 14.894854 11.697039 7.8109382 25.176586 -515.16194 0 293500 -515.16195 -515.16195 0.042911938 0.076717763 0.081769445 -0.029751395 -515.16195 0 293600 -515.16195 -515.16195 0.058940046 0.18024249 0.10113706 -0.10455941 -515.16195 0 293621 -515.16195 -515.16195 0.071647939 0.057165177 0.047851547 0.10992709 -515.16195 0 Loop time of 0.405693 on 1 procs for 331 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 = -515.157979286 -515.161946267 -515.161946267 Force two-norm initial, final = 1.16976 0.000109034 Force max component initial, final = 0.995327 8.67398e-05 Final line search alpha, max atom move = 1 8.67398e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32702 | 0.32702 | 0.32702 | 0.0 | 80.61 Neigh | 0.032311 | 0.032311 | 0.032311 | 0.0 | 7.96 Comm | 0.012179 | 0.012179 | 0.012179 | 0.0 | 3.00 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.09 Other | | 0.03374 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 293621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293621 -515.05808 -515.05808 337.41344 -421.35186 224.9635 1208.6287 -515.05808 0 293700 -515.06157 -515.06157 -13.858219 -11.420405 8.701653 -38.855905 -515.06157 0 293800 -515.06159 -515.06159 0.55738905 0.22108594 2.3592506 -0.90816945 -515.06159 0 293900 -515.06159 -515.06159 -1.1332228 -2.8896708 0.28130232 -0.79130002 -515.06159 0 294000 -515.06159 -515.06159 -0.48902489 -0.29893983 -0.68470434 -0.48343049 -515.06159 0 294100 -515.06159 -515.06159 0.00098124774 0.00041218506 0.0089771179 -0.0064455597 -515.06159 0 294188 -515.06159 -515.06159 7.2134788e-08 3.2724151e-07 1.1344611e-05 -1.1455448e-05 -515.06159 0 Loop time of 0.680496 on 1 procs for 567 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 = -515.058082239 -515.061592592 -515.061592592 Force two-norm initial, final = 1.08225 3.73589e-08 Force max component initial, final = 0.953935 9.04058e-09 Final line search alpha, max atom move = 1 9.04058e-09 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54898 | 0.54898 | 0.54898 | 0.0 | 80.67 Neigh | 0.053215 | 0.053215 | 0.053215 | 0.0 | 7.82 Comm | 0.020731 | 0.020731 | 0.020731 | 0.0 | 3.05 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.09 Other | | 0.05688 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20138 ave 20138 max 20138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20138 Ave neighs/atom = 173.603 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 : 294188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294188 -514.97188 -514.97188 349.16776 -248.05035 139.02695 1156.5267 -514.97188 0 294200 -514.9744 -514.9744 -163.05614 -297.03347 -171.06472 -21.07021 -514.9744 0 294300 -514.97482 -514.97482 -9.3749803 -29.452469 -1.1575846 2.485113 -514.97482 0 294400 -514.97483 -514.97483 6.4002342 7.4425901 9.424597 2.3335156 -514.97483 0 294500 -514.97483 -514.97483 0.24622521 -1.7844455 -2.460766 4.9838871 -514.97483 0 294600 -514.97483 -514.97483 -0.378787 0.0056989938 -0.7714108 -0.37064921 -514.97483 0 294700 -514.97483 -514.97483 -0.29780884 0.58165186 -0.71005055 -0.76502784 -514.97483 0 294776 -514.97483 -514.97483 -0.058038175 -0.068931599 -0.023189299 -0.081993625 -514.97483 0 Loop time of 0.673677 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 = -514.971875353 -514.974828913 -514.974828913 Force two-norm initial, final = 0.988861 9.22602e-05 Force max component initial, final = 0.912953 6.47206e-05 Final line search alpha, max atom move = 1 6.47206e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5479 | 0.5479 | 0.5479 | 0.0 | 81.33 Neigh | 0.049342 | 0.049342 | 0.049342 | 0.0 | 7.32 Comm | 0.020092 | 0.020092 | 0.020092 | 0.0 | 2.98 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.09 Other | | 0.05564 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20306 ave 20306 max 20306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20306 Ave neighs/atom = 175.052 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 : 294776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294776 -514.90518 -514.90518 404.05725 18.280105 87.015332 1106.8763 -514.90518 0 294800 -514.90744 -514.90744 -12.363342 -15.284286 17.529124 -39.334863 -514.90744 0 294900 -514.9076 -514.9076 3.5064438 4.7941363 5.9573341 -0.23213921 -514.9076 0 295000 -514.90761 -514.90761 4.1151538 6.8797846 3.6890169 1.7766598 -514.90761 0 295100 -514.90761 -514.90761 2.2961277 3.0442747 2.9133765 0.93073202 -514.90761 0 295200 -514.90761 -514.90761 -0.090209186 -0.39221488 0.09657658 0.025010745 -514.90761 0 295300 -514.90761 -514.90761 -0.10051183 -0.30661935 -0.22722992 0.23231379 -514.90761 0 295400 -514.90761 -514.90761 -0.00017437522 0.0025163107 -0.0018936637 -0.0011457726 -514.90761 0 295500 -514.90761 -514.90761 3.6566331e-05 3.5719548e-05 3.5425282e-05 3.8554164e-05 -514.90761 0 295584 -514.90761 -514.90761 -2.5719048e-08 -2.7293962e-08 -9.6855392e-09 -4.0177642e-08 -514.90761 0 Loop time of 0.952985 on 1 procs for 808 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 = -514.905182385 -514.907612295 -514.907612295 Force two-norm initial, final = 0.915902 6.55825e-11 Force max component initial, final = 0.873913 3.17209e-11 Final line search alpha, max atom move = 1 3.17209e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80033 | 0.80033 | 0.80033 | 0.0 | 83.98 Neigh | 0.041408 | 0.041408 | 0.041408 | 0.0 | 4.35 Comm | 0.027301 | 0.027301 | 0.027301 | 0.0 | 2.86 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.09 Other | | 0.08288 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20318 ave 20318 max 20318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20318 Ave neighs/atom = 175.155 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 : 295584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295584 -514.86245 -514.86245 424.82476 238.50028 63.585697 972.3883 -514.86245 0 295600 -514.86397 -514.86397 20.419583 1.8690559 65.664129 -6.2744367 -514.86397 0 295700 -514.86425 -514.86425 -0.040879418 0.93118503 0.63287565 -1.6866989 -514.86425 0 295800 -514.86425 -514.86425 0.47918202 0.2367528 0.62469854 0.57609471 -514.86425 0 295900 -514.86425 -514.86425 0.12079129 0.095042682 0.06139948 0.20593171 -514.86425 0 296000 -514.86425 -514.86425 -0.00063743191 -0.0010574599 -0.00080013452 -5.4701312e-05 -514.86425 0 296100 -514.86425 -514.86425 5.2128338e-09 1.6098423e-07 1.1469977e-07 -2.600455e-07 -514.86425 0 296147 -514.86425 -514.86425 2.6061034e-08 4.9591618e-08 -1.7092544e-08 4.5684028e-08 -514.86425 0 Loop time of 0.642376 on 1 procs for 563 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 = -514.862445288 -514.864250443 -514.864250443 Force two-norm initial, final = 0.821612 5.6088e-11 Force max component initial, final = 0.767897 3.91679e-11 Final line search alpha, max atom move = 1 3.91679e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53126 | 0.53126 | 0.53126 | 0.0 | 82.70 Neigh | 0.036612 | 0.036612 | 0.036612 | 0.0 | 5.70 Comm | 0.018623 | 0.018623 | 0.018623 | 0.0 | 2.90 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.09 Other | | 0.05517 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20138 ave 20138 max 20138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20138 Ave neighs/atom = 173.603 Neighbor list builds = 70 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 : 296147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296147 -514.84582 -514.84582 293.42337 217.86111 40.345999 622.06299 -514.84582 0 296200 -514.84669 -514.84669 12.335945 -1.4336758 -3.509228 41.950737 -514.84669 0 296300 -514.84672 -514.84672 -1.5953771 -1.5448896 -2.0630574 -1.1781842 -514.84672 0 296400 -514.84672 -514.84672 -0.14757725 -0.047897962 -0.17448697 -0.22034683 -514.84672 0 296500 -514.84672 -514.84672 0.0077631405 -0.019678455 0.35314458 -0.3101767 -514.84672 0 296600 -514.84672 -514.84672 0.00025673225 0.00019881956 0.00023008753 0.00034128967 -514.84672 0 296700 -514.84672 -514.84672 -2.2327913e-07 -4.893533e-07 2.5314231e-08 -2.0579832e-07 -514.84672 0 296735 -514.84672 -514.84672 -5.031156e-07 -5.1344745e-07 -4.524979e-07 -5.4340145e-07 -514.84672 0 Loop time of 0.656431 on 1 procs for 588 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 = -514.845819675 -514.846719231 -514.846719231 Force two-norm initial, final = 0.541109 6.92675e-10 Force max component initial, final = 0.491361 4.29242e-10 Final line search alpha, max atom move = 1 4.29242e-10 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55809 | 0.55809 | 0.55809 | 0.0 | 85.02 Neigh | 0.020536 | 0.020536 | 0.020536 | 0.0 | 3.13 Comm | 0.018513 | 0.018513 | 0.018513 | 0.0 | 2.82 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.09 Other | | 0.05858 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 296735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296735 -514.85336 -514.85336 -26.463173 -84.878737 -6.0807405 11.569958 -514.85336 0 296800 -514.85366 -514.85366 -9.7157333 -20.053494 -18.862323 9.7686175 -514.85366 0 296900 -514.85367 -514.85367 1.6897731 2.3729515 2.4599734 0.23639436 -514.85367 0 297000 -514.85368 -514.85368 -0.38843936 -0.3816483 -0.8045115 0.020841716 -514.85368 0 297100 -514.85368 -514.85368 -3.4284727e-05 0.0049222861 -0.0047611867 -0.00026395359 -514.85368 0 297200 -514.85368 -514.85368 -5.1239219e-06 0.00012711554 -5.8573563e-05 -8.3913743e-05 -514.85368 0 297300 -514.85368 -514.85368 1.9757138e-09 -5.7289636e-08 4.6201511e-08 1.7015267e-08 -514.85368 0 297309 -514.85368 -514.85368 6.7669482e-09 -4.1924764e-08 4.5116559e-08 1.7109049e-08 -514.85368 0 Loop time of 0.730273 on 1 procs for 574 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 = -514.853358155 -514.853684506 -514.853684506 Force two-norm initial, final = 0.118075 5.9494e-11 Force max component initial, final = 0.067056 3.56423e-11 Final line search alpha, max atom move = 1 3.56423e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55661 | 0.55661 | 0.55661 | 0.0 | 76.22 Neigh | 0.09106 | 0.09106 | 0.09106 | 0.0 | 12.47 Comm | 0.023571 | 0.023571 | 0.023571 | 0.0 | 3.23 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.08 Other | | 0.05832 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 Neighbor list builds = 176 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297309 -514.88252 -514.88252 -242.55246 -255.89825 -31.379994 -440.37914 -514.88252 0 297400 -514.88324 -514.88324 1.9033781 2.1653123 3.0368434 0.50797853 -514.88324 0 297500 -514.88325 -514.88325 1.5833906 -1.6448444 0.93225081 5.4627654 -514.88325 0 297600 -514.88325 -514.88325 -0.042685365 0.0046249861 -0.063382669 -0.069298413 -514.88325 0 297700 -514.88325 -514.88325 0.0010885403 0.0029450279 0.0060900915 -0.0057694984 -514.88325 0 297800 -514.88325 -514.88325 8.5622644e-08 5.8043323e-08 1.4575414e-07 5.3070471e-08 -514.88325 0 297807 -514.88325 -514.88325 -5.6819704e-07 -9.4707478e-07 -3.5895803e-07 -3.9855829e-07 -514.88325 0 Loop time of 0.576096 on 1 procs for 498 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 = -514.882517395 -514.883247523 -514.883247523 Force two-norm initial, final = 0.431884 8.63237e-10 Force max component initial, final = 0.347904 7.48182e-10 Final line search alpha, max atom move = 1 7.48182e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48121 | 0.48121 | 0.48121 | 0.0 | 83.53 Neigh | 0.027935 | 0.027935 | 0.027935 | 0.0 | 4.85 Comm | 0.016719 | 0.016719 | 0.016719 | 0.0 | 2.90 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.09 Other | | 0.04961 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 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 : 297807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297807 -514.93209 -514.93209 -268.87267 -134.52203 -35.961036 -636.13495 -514.93209 0 297900 -514.9334 -514.9334 -1.2768063 -1.2356643 6.5661559 -9.1609105 -514.9334 0 298000 -514.93341 -514.93341 -2.9531889 -3.7362732 -3.4206335 -1.7026601 -514.93341 0 298100 -514.93341 -514.93341 -0.84899637 -0.020446266 -0.037267728 -2.4892751 -514.93341 0 298200 -514.93341 -514.93341 0.046397963 0.34311917 0.55336647 -0.75729175 -514.93341 0 298300 -514.93341 -514.93341 0.0057855357 0.012866174 -0.034044927 0.03853536 -514.93341 0 298400 -514.93341 -514.93341 0.0028350348 -0.13096991 0.057193592 0.082281425 -514.93341 0 298500 -514.93341 -514.93341 -0.00088129132 -0.0035430202 -0.017706556 0.018605702 -514.93341 0 298600 -514.93341 -514.93341 1.6966416e-05 -8.3286879e-06 1.4877345e-05 4.435059e-05 -514.93341 0 298650 -514.93341 -514.93341 4.3612622e-08 1.0220108e-08 2.1365326e-08 9.9252432e-08 -514.93341 0 Loop time of 0.953608 on 1 procs for 843 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 = -514.932094891 -514.933405887 -514.933405887 Force two-norm initial, final = 0.554972 2.32165e-10 Force max component initial, final = 0.502487 7.8398e-11 Final line search alpha, max atom move = 1 7.8398e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81774 | 0.81774 | 0.81774 | 0.0 | 85.75 Neigh | 0.024673 | 0.024673 | 0.024673 | 0.0 | 2.59 Comm | 0.026535 | 0.026535 | 0.026535 | 0.0 | 2.78 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.09 Other | | 0.08367 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 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 : 298650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298650 -514.99898 -514.99898 -245.72355 87.26684 -66.344351 -758.09314 -514.99898 0 298700 -515.00079 -515.00079 -2.7346212 0.65223831 -18.93304 10.076938 -515.00079 0 298800 -515.00082 -515.00082 8.9734045 11.193193 -0.40737951 16.1344 -515.00082 0 298900 -515.00082 -515.00082 -0.88224983 -0.32727473 -1.3818993 -0.93757542 -515.00082 0 299000 -515.00082 -515.00082 0.29502792 0.49840304 -0.31273869 0.69941942 -515.00082 0 299100 -515.00082 -515.00082 -0.00039839557 -0.00068161596 0.002040634 -0.0025542048 -515.00082 0 299200 -515.00082 -515.00082 7.2354477e-07 5.9380452e-06 -1.7559722e-05 1.3792311e-05 -515.00082 0 299225 -515.00082 -515.00082 -2.2568535e-05 -0.00010747666 -1.4593553e-06 4.1230406e-05 -515.00082 0 Loop time of 0.654555 on 1 procs for 575 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 = -514.998981385 -515.000819221 -515.000819221 Force two-norm initial, final = 0.653159 9.74944e-08 Force max component initial, final = 0.598739 8.48723e-08 Final line search alpha, max atom move = 1 8.48723e-08 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54822 | 0.54822 | 0.54822 | 0.0 | 83.75 Neigh | 0.031716 | 0.031716 | 0.031716 | 0.0 | 4.85 Comm | 0.01905 | 0.01905 | 0.01905 | 0.0 | 2.91 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.08 Other | | 0.0549 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20294 ave 20294 max 20294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20294 Ave neighs/atom = 174.948 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 : 299225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299225 -515.07963 -515.07963 -274.58064 228.421 -134.49239 -917.67052 -515.07963 0 299300 -515.08219 -515.08219 -24.531991 5.3887196 -20.037868 -58.946824 -515.08219 0 299400 -515.08222 -515.08222 -3.592218 1.7446251 -2.1154191 -10.40586 -515.08222 0 299500 -515.08222 -515.08222 -2.4324634 1.778568 -7.0037016 -2.0722565 -515.08222 0 299600 -515.08222 -515.08222 -0.14725774 -0.45207713 -0.97337375 0.98367768 -515.08222 0 299700 -515.08222 -515.08222 -0.00014643429 0.00209757 0.0033255714 -0.0058624443 -515.08222 0 299800 -515.08222 -515.08222 -1.4941468e-05 -0.00011118864 -5.3518116e-05 0.00011988235 -515.08222 0 299900 -515.08222 -515.08222 1.0605355e-06 1.6292648e-07 2.0455707e-06 9.7310928e-07 -515.08222 0 300000 -515.08222 -515.08222 3.4067336e-10 1.2296734e-08 -6.5770153e-09 -4.6976989e-09 -515.08222 0 300003 -515.08222 -515.08222 -4.3383746e-10 -2.224812e-08 -8.7596855e-10 2.1822576e-08 -515.08222 0 Loop time of 0.904201 on 1 procs for 778 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 = -515.079634648 -515.082218024 -515.082218024 Force two-norm initial, final = 0.806753 2.87342e-11 Force max component initial, final = 0.724683 1.75653e-11 Final line search alpha, max atom move = 1 1.75653e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75236 | 0.75236 | 0.75236 | 0.0 | 83.21 Neigh | 0.046668 | 0.046668 | 0.046668 | 0.0 | 5.16 Comm | 0.026378 | 0.026378 | 0.026378 | 0.0 | 2.92 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.08 Other | | 0.07789 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 Neighbor list builds = 84 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 : 300003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300003 -515.17034 -515.17034 -311.53105 333.44687 -217.76178 -1050.2782 -515.17034 0 300100 -515.1736 -515.1736 -14.420794 -16.319285 -30.295574 3.352477 -515.1736 0 300200 -515.17362 -515.17362 -1.7475246 -2.0448786 -2.2459042 -0.95179098 -515.17362 0 300300 -515.17362 -515.17362 1.099811 2.0296443 1.1054336 0.16435516 -515.17362 0 300400 -515.17362 -515.17362 0.031479645 0.32104446 -0.2875485 0.060942973 -515.17362 0 300474 -515.17362 -515.17362 0.0020156709 0.0043436099 0.0021459299 -0.00044252717 -515.17362 0 Loop time of 0.584094 on 1 procs for 471 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 = -515.170344417 -515.173620196 -515.173620196 Force two-norm initial, final = 0.941327 6.6025e-06 Force max component initial, final = 0.82929 3.42863e-06 Final line search alpha, max atom move = 1 3.42863e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4653 | 0.4653 | 0.4653 | 0.0 | 79.66 Neigh | 0.051943 | 0.051943 | 0.051943 | 0.0 | 8.89 Comm | 0.017812 | 0.017812 | 0.017812 | 0.0 | 3.05 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.08 Other | | 0.04846 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 300474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300474 -515.26516 -515.26516 -310.06201 458.36085 -264.09138 -1124.4555 -515.26516 0 300500 -515.26861 -515.26861 -13.194717 -24.364462 -18.663986 3.4442969 -515.26861 0 300600 -515.26882 -515.26882 -2.2986601 -1.3902712 -5.7732825 0.26757358 -515.26882 0 300700 -515.26882 -515.26882 -0.48716455 0.34595126 -0.70908501 -1.0983599 -515.26882 0 300800 -515.26882 -515.26882 -0.0094805969 -0.045119769 0.012049845 0.0046281338 -515.26882 0 300900 -515.26882 -515.26882 -0.00045640086 -0.00043337191 -0.00076054653 -0.00017528413 -515.26882 0 300903 -515.26882 -515.26882 1.8228914e-06 -4.4467563e-06 3.5335845e-06 6.3818461e-06 -515.26882 0 Loop time of 0.516497 on 1 procs for 429 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 = -515.265160481 -515.26881852 -515.26881852 Force two-norm initial, final = 1.03346 5.6721e-08 Force max component initial, final = 0.887723 1.08853e-08 Final line search alpha, max atom move = 1 1.08853e-08 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41896 | 0.41896 | 0.41896 | 0.0 | 81.12 Neigh | 0.038547 | 0.038547 | 0.038547 | 0.0 | 7.46 Comm | 0.015505 | 0.015505 | 0.015505 | 0.0 | 3.00 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.09 Other | | 0.04291 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 300903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300903 -515.35526 -515.35526 -278.90421 555.06857 -253.07698 -1138.7042 -515.35526 0 301000 -515.35892 -515.35892 22.041443 36.067425 9.2465677 20.810335 -515.35892 0 301100 -515.35894 -515.35894 0.39636057 0.32611546 0.32226838 0.54069787 -515.35894 0 301180 -515.35894 -515.35894 0.064238767 0.070249922 0.057664773 0.064801606 -515.35894 0 Loop time of 0.34803 on 1 procs for 277 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 = -515.35525681 -515.35894271 -515.35894271 Force two-norm initial, final = 1.06755 0.000114341 Force max component initial, final = 0.898834 5.54286e-05 Final line search alpha, max atom move = 1 5.54286e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2675 | 0.2675 | 0.2675 | 0.0 | 76.86 Neigh | 0.041543 | 0.041543 | 0.041543 | 0.0 | 11.94 Comm | 0.011155 | 0.011155 | 0.011155 | 0.0 | 3.21 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.01 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.10 Other | | 0.02743 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 301180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301180 -515.42968 -515.42968 -240.31695 555.38647 -203.85912 -1072.4782 -515.42968 0 301200 -515.43266 -515.43266 27.82673 -38.546794 90.546103 31.480881 -515.43266 0 301300 -515.43301 -515.43301 -24.324724 -27.839209 18.043118 -63.178081 -515.43301 0 301400 -515.43302 -515.43302 -0.66802546 -3.8919843 -2.4503651 4.3382729 -515.43302 0 301500 -515.43303 -515.43303 -2.4862256 -1.5483483 -1.4678734 -4.4424551 -515.43303 0 301600 -515.43303 -515.43303 0.0090151558 0.04436767 0.059274948 -0.076597151 -515.43303 0 301700 -515.43303 -515.43303 0.00081651103 -0.015312669 0.014329965 0.0034322371 -515.43303 0 301755 -515.43303 -515.43303 -1.5079474e-05 5.2951093e-05 0.00012746763 -0.00022565714 -515.43303 0 Loop time of 0.694524 on 1 procs for 575 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 = -515.429679479 -515.433025758 -515.433025758 Force two-norm initial, final = 1.00938 3.48763e-07 Force max component initial, final = 0.846445 1.78131e-07 Final line search alpha, max atom move = 1 1.78131e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.568 | 0.568 | 0.568 | 0.0 | 81.78 Neigh | 0.047106 | 0.047106 | 0.047106 | 0.0 | 6.78 Comm | 0.020304 | 0.020304 | 0.020304 | 0.0 | 2.92 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.09 Other | | 0.05835 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20054 ave 20054 max 20054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20054 Ave neighs/atom = 172.879 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 : 301755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301755 -515.47849 -515.47849 -222.9787 441.06467 -159.90866 -950.0921 -515.47849 0 301800 -515.48103 -515.48103 33.249901 13.934586 30.413973 55.401143 -515.48103 0 301900 -515.48115 -515.48115 -2.2334798 -2.4207147 -2.1677446 -2.11198 -515.48115 0 302000 -515.48115 -515.48115 -0.06744408 -0.092165451 0.082290079 -0.19245687 -515.48115 0 302100 -515.48115 -515.48115 -0.037324407 -0.028706212 -0.020826555 -0.062440454 -515.48115 0 302200 -515.48115 -515.48115 2.4038756e-06 4.3497766e-05 5.8816761e-05 -9.51029e-05 -515.48115 0 302208 -515.48115 -515.48115 -0.00077645836 -0.00072941371 -0.00043702514 -0.0011629362 -515.48115 0 Loop time of 0.516318 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 = -515.478485897 -515.481146681 -515.481146681 Force two-norm initial, final = 0.872603 1.1488e-06 Force max component initial, final = 0.749763 9.17881e-07 Final line search alpha, max atom move = 1 9.17881e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41535 | 0.41535 | 0.41535 | 0.0 | 80.44 Neigh | 0.043656 | 0.043656 | 0.043656 | 0.0 | 8.46 Comm | 0.01553 | 0.01553 | 0.01553 | 0.0 | 3.01 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.09 Other | | 0.04122 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 Neighbor list builds = 94 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 : 302208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302208 -515.49269 -515.49269 -59.40322 392.84629 -114.63787 -456.41808 -515.49269 0 302300 -515.49377 -515.49377 -0.12397604 14.137145 14.591187 -29.100261 -515.49377 0 302400 -515.49382 -515.49382 10.074233 16.232773 15.971135 -1.9812077 -515.49382 0 302500 -515.49383 -515.49383 7.0701069 11.52774 11.703385 -2.0208042 -515.49383 0 302600 -515.49384 -515.49384 -5.6164649 2.7358383 -13.757471 -5.8277618 -515.49384 0 302700 -515.49385 -515.49385 0.24066588 0.19367299 1.131976 -0.60365135 -515.49385 0 302800 -515.49385 -515.49385 0.067458392 0.014008958 0.27492272 -0.086556503 -515.49385 0 302900 -515.49385 -515.49385 0.03168173 -0.093116446 0.1200352 0.068126434 -515.49385 0 303000 -515.49385 -515.49385 0.00071538533 -0.00061310065 0.0018043051 0.0009549515 -515.49385 0 303048 -515.49385 -515.49385 -1.6005054e-06 -1.7158759e-05 -3.6443352e-06 1.6001578e-05 -515.49385 0 Loop time of 1.18333 on 1 procs for 840 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 = -515.492694448 -515.493845079 -515.493845079 Force two-norm initial, final = 0.509405 3.63467e-08 Force max component initial, final = 0.360138 1.3536e-08 Final line search alpha, max atom move = 1 1.3536e-08 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83623 | 0.83623 | 0.83623 | 0.0 | 70.67 Neigh | 0.21878 | 0.21878 | 0.21878 | 0.0 | 18.49 Comm | 0.040273 | 0.040273 | 0.040273 | 0.0 | 3.40 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.07 Other | | 0.08702 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 Neighbor list builds = 410 Dangerous builds = 309 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303048 -515.463 -515.463 249.85547 431.32989 -69.018992 387.2555 -515.463 0 303100 -515.46439 -515.46439 -23.77375 -12.516507 -22.912497 -35.892245 -515.46439 0 303200 -515.46444 -515.46444 -3.4929329 4.5678773 -8.7095729 -6.337103 -515.46444 0 303300 -515.46444 -515.46444 0.4840922 0.55530977 0.0090898029 0.88787704 -515.46444 0 303400 -515.46444 -515.46444 0.014079039 -0.010093734 0.0051704275 0.047160422 -515.46444 0 303500 -515.46444 -515.46444 -3.8600637e-05 -2.4484894e-05 -1.9231464e-05 -7.2085552e-05 -515.46444 0 303600 -515.46444 -515.46444 -1.7099631e-08 -5.8345357e-08 4.0163899e-08 -3.3117434e-08 -515.46444 0 303608 -515.46444 -515.46444 2.4055801e-07 1.3478111e-07 2.8440799e-07 3.0248495e-07 -515.46444 0 Loop time of 0.620828 on 1 procs for 560 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 = -515.463000011 -515.464444333 -515.464444333 Force two-norm initial, final = 0.501147 3.4523e-10 Force max component initial, final = 0.34033 2.38682e-10 Final line search alpha, max atom move = 1 2.38682e-10 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52622 | 0.52622 | 0.52622 | 0.0 | 84.76 Neigh | 0.023651 | 0.023651 | 0.023651 | 0.0 | 3.81 Comm | 0.017441 | 0.017441 | 0.017441 | 0.0 | 2.81 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.09 Other | | 0.05285 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 303608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303608 -515.39172 -515.39172 510.78054 400.79664 -42.916867 1174.4618 -515.39172 0 303700 -515.39632 -515.39632 -3.1924872 -3.09017 0.86908724 -7.3563788 -515.39632 0 303800 -515.39633 -515.39633 -0.6075247 -1.0356564 -1.872104 1.0851863 -515.39633 0 303900 -515.39633 -515.39633 -0.060451719 -0.17034606 0.055133066 -0.066142162 -515.39633 0 303954 -515.39633 -515.39633 -0.10153939 0.045113216 -0.16509128 -0.18464009 -515.39633 0 Loop time of 0.396723 on 1 procs for 346 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 = -515.391720304 -515.396328868 -515.396328868 Force two-norm initial, final = 1.0458 0.000208764 Force max component initial, final = 0.926804 0.000145705 Final line search alpha, max atom move = 1 0.000145705 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33349 | 0.33349 | 0.33349 | 0.0 | 84.06 Neigh | 0.017772 | 0.017772 | 0.017772 | 0.0 | 4.48 Comm | 0.011332 | 0.011332 | 0.011332 | 0.0 | 2.86 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.02 Modify | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.09 Other | | 0.03373 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20058 ave 20058 max 20058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20058 Ave neighs/atom = 172.914 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 : 303954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303954 -515.29129 -515.29129 567.89419 191.8514 -57.933109 1569.7643 -515.29129 0 304000 -515.29845 -515.29845 -15.832271 4.3111184 126.30816 -178.1161 -515.29845 0 304100 -515.29863 -515.29863 7.5346485 10.483904 18.076862 -5.9568209 -515.29863 0 304200 -515.29863 -515.29863 -0.94775191 1.9248404 0.44092181 -5.2090179 -515.29863 0 304300 -515.29863 -515.29863 -0.97084424 -1.8893095 -1.7249643 0.70174106 -515.29863 0 304400 -515.29863 -515.29863 0.011208383 0.043947458 0.057078565 -0.067400873 -515.29863 0 304500 -515.29863 -515.29863 -0.00085925734 -0.00068026606 -0.00024466637 -0.0016528396 -515.29863 0 304600 -515.29863 -515.29863 2.0518686e-05 2.1297063e-05 1.6490102e-05 2.3768892e-05 -515.29863 0 304687 -515.29863 -515.29863 -2.964821e-06 -4.5368651e-06 -5.2615076e-06 9.0390978e-07 -515.29863 0 Loop time of 0.829564 on 1 procs for 733 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 = -515.291286354 -515.298630108 -515.298630108 Force two-norm initial, final = 1.33448 5.71604e-09 Force max component initial, final = 1.23908 4.15432e-09 Final line search alpha, max atom move = 1 4.15432e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68919 | 0.68919 | 0.68919 | 0.0 | 83.08 Neigh | 0.045498 | 0.045498 | 0.045498 | 0.0 | 5.48 Comm | 0.024045 | 0.024045 | 0.024045 | 0.0 | 2.90 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.09 Other | | 0.06993 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 304687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304687 -515.17029 -515.17029 465.61142 -148.63264 -104.64648 1650.1134 -515.17029 0 304700 -515.1777 -515.1777 -177.69122 -105.99956 -229.9849 -197.08919 -515.1777 0 304800 -515.17828 -515.17828 -5.1225433 -0.79147923 -3.2026539 -11.373497 -515.17828 0 304900 -515.17828 -515.17828 -4.453683 -2.0951024 -5.2875256 -5.978421 -515.17828 0 305000 -515.17828 -515.17828 0.29479057 0.22757014 0.52762018 0.12918138 -515.17828 0 305100 -515.17828 -515.17828 -0.069211283 -0.0043315068 -0.12005346 -0.083248883 -515.17828 0 305159 -515.17828 -515.17828 0.0079882734 0.014288826 -0.012414364 0.022090358 -515.17828 0 Loop time of 0.556345 on 1 procs for 472 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 = -515.170294521 -515.178282186 -515.178282186 Force two-norm initial, final = 1.40241 2.31489e-05 Force max component initial, final = 1.30288 1.74392e-05 Final line search alpha, max atom move = 1 1.74392e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4566 | 0.4566 | 0.4566 | 0.0 | 82.07 Neigh | 0.035587 | 0.035587 | 0.035587 | 0.0 | 6.40 Comm | 0.016519 | 0.016519 | 0.016519 | 0.0 | 2.97 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.08 Other | | 0.04705 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 305159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305159 -515.03468 -515.03468 321.26949 -509.16121 -173.24793 1646.2176 -515.03468 0 305200 -515.04228 -515.04228 -76.055001 -91.664101 41.454364 -177.95526 -515.04228 0 305300 -515.04246 -515.04246 -1.2747032 -3.3066897 -0.2794129 -0.23800702 -515.04246 0 305400 -515.04247 -515.04247 -0.23626811 -0.43439582 0.059177529 -0.33358603 -515.04247 0 305500 -515.04247 -515.04247 -0.070955333 -0.098104411 0.023420018 -0.13818161 -515.04247 0 305600 -515.04247 -515.04247 0.061718951 0.027090593 0.08853419 0.069532071 -515.04247 0 305700 -515.04247 -515.04247 0.0091704767 0.0087317775 0.0092843525 0.0094953001 -515.04247 0 305800 -515.04247 -515.04247 0.00055392713 0.0014175659 0.00086954146 -0.00062532599 -515.04247 0 305900 -515.04247 -515.04247 7.6636654e-05 -0.0002787945 -0.0008661301 0.0013748346 -515.04247 0 306000 -515.04247 -515.04247 1.570352e-08 3.594719e-07 -2.2401036e-07 -8.835098e-08 -515.04247 0 306006 -515.04247 -515.04247 7.7432825e-09 2.5297085e-08 8.253715e-09 -1.0320953e-08 -515.04247 0 Loop time of 0.916835 on 1 procs for 847 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 = -515.034683241 -515.042465989 -515.042465989 Force two-norm initial, final = 1.45505 2.66072e-11 Force max component initial, final = 1.30011 1.99872e-11 Final line search alpha, max atom move = 1 1.99872e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77963 | 0.77963 | 0.77963 | 0.0 | 85.04 Neigh | 0.032079 | 0.032079 | 0.032079 | 0.0 | 3.50 Comm | 0.025685 | 0.025685 | 0.025685 | 0.0 | 2.80 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.09 Other | | 0.07841 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 306006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306006 -514.89232 -514.89232 157.232 -806.94701 -263.8063 1542.4493 -514.89232 0 306100 -514.89901 -514.89901 -18.791376 -24.132967 -28.368447 -3.8727125 -514.89901 0 306200 -514.89906 -514.89906 -25.269442 -20.1921 -20.114187 -35.50204 -514.89906 0 306300 -514.89908 -514.89908 -4.0502448 3.453798 3.3383354 -18.942868 -514.89908 0 306400 -514.89909 -514.89909 -1.8302181 -1.6121213 1.4928196 -5.3713525 -514.89909 0 306500 -514.89909 -514.89909 -0.025588256 -0.054721223 -0.56950978 0.54746624 -514.89909 0 306600 -514.89909 -514.89909 0.31794108 0.32529744 0.090803093 0.5377227 -514.89909 0 306700 -514.89909 -514.89909 0.18640651 0.49152841 0.19434581 -0.1266547 -514.89909 0 306800 -514.89909 -514.89909 -0.010803955 -0.12867059 -0.022549899 0.11880862 -514.89909 0 306900 -514.89909 -514.89909 0.00025000798 0.0001622276 0.00045295193 0.00013484441 -514.89909 0 307000 -514.89909 -514.89909 -1.1502063e-05 -1.3896588e-05 2.3622139e-06 -2.2971815e-05 -514.89909 0 307100 -514.89909 -514.89909 3.7450576e-07 3.4371716e-06 2.9351055e-06 -5.2487598e-06 -514.89909 0 307197 -514.89909 -514.89909 1.1329407e-09 2.4024944e-09 2.4569863e-09 -1.4606587e-09 -514.89909 0 Loop time of 1.50245 on 1 procs for 1191 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 = -514.892321336 -514.899087091 -514.899087091 Force two-norm initial, final = 1.46691 5.06201e-12 Force max component initial, final = 1.21836 1.94086e-12 Final line search alpha, max atom move = 1 1.94086e-12 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1588 | 1.1588 | 1.1588 | 0.0 | 77.13 Neigh | 0.175 | 0.175 | 0.175 | 0.0 | 11.65 Comm | 0.047554 | 0.047554 | 0.047554 | 0.0 | 3.17 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.02 Modify | 0.0012691 | 0.0012691 | 0.0012691 | 0.0 | 0.08 Other | | 0.1196 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 340 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307197 -514.75103 -514.75103 74.784645 -873.04687 -333.49005 1430.8909 -514.75103 0 307200 -514.75378 -514.75378 -436.90391 840.97012 -2153.9801 2.2982229 -514.75378 0 307300 -514.75681 -514.75681 -13.429356 -32.203405 16.131176 -24.215839 -514.75681 0 307400 -514.75683 -514.75683 -0.84360783 -0.32899062 -0.9829545 -1.2188784 -514.75683 0 307500 -514.75683 -514.75683 0.22509714 0.26401649 0.19200444 0.21927048 -514.75683 0 307600 -514.75683 -514.75683 -2.1928788e-05 -0.0014870378 0.0013747743 4.6477117e-05 -514.75683 0 307700 -514.75683 -514.75683 -5.8848883e-09 1.6823921e-07 -5.5993614e-07 3.7404227e-07 -514.75683 0 307755 -514.75683 -514.75683 1.196185e-08 1.6458031e-08 7.3449977e-09 1.208252e-08 -514.75683 0 Loop time of 0.655138 on 1 procs for 558 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 = -514.751034807 -514.756829317 -514.756829317 Force two-norm initial, final = 1.4182 1.89426e-11 Force max component initial, final = 1.13034 1.30061e-11 Final line search alpha, max atom move = 1 1.30061e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54958 | 0.54958 | 0.54958 | 0.0 | 83.89 Neigh | 0.02977 | 0.02977 | 0.02977 | 0.0 | 4.54 Comm | 0.018826 | 0.018826 | 0.018826 | 0.0 | 2.87 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.09 Other | | 0.05628 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 307755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307755 -514.61887 -514.61887 122.80682 -676.36593 -348.16393 1392.9503 -514.61887 0 307800 -514.624 -514.624 -1.5223317 -6.6670199 -5.1474901 7.2475147 -514.624 0 307900 -514.6241 -514.6241 2.154512 0.22665922 0.95046663 5.2864103 -514.6241 0 308000 -514.6241 -514.6241 1.7399858 1.3767081 1.7118839 2.1313654 -514.6241 0 308100 -514.6241 -514.6241 -0.57716285 -1.0442853 -0.91981589 0.23261265 -514.6241 0 308151 -514.6241 -514.6241 0.049526455 -0.093834656 0.14945011 0.092963915 -514.6241 0 Loop time of 0.471428 on 1 procs for 396 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 = -514.618869867 -514.624100625 -514.624100625 Force two-norm initial, final = 1.31926 0.000158541 Force max component initial, final = 1.10044 0.000118082 Final line search alpha, max atom move = 1 0.000118082 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38153 | 0.38153 | 0.38153 | 0.0 | 80.93 Neigh | 0.036586 | 0.036586 | 0.036586 | 0.0 | 7.76 Comm | 0.014169 | 0.014169 | 0.014169 | 0.0 | 3.01 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.08 Other | | 0.03866 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 308151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308151 -514.50335 -514.50335 204.10454 -397.62523 -317.59609 1327.5349 -514.50335 0 308200 -514.50791 -514.50791 -11.74273 -22.199321 -2.0582937 -10.970577 -514.50791 0 308300 -514.50797 -514.50797 1.5878707 2.5223959 3.9008228 -1.6596067 -514.50797 0 308400 -514.50798 -514.50798 0.075834945 0.33035691 0.080617246 -0.18346933 -514.50798 0 308500 -514.50798 -514.50798 -0.11872539 -0.16679894 -0.16199556 -0.027381665 -514.50798 0 308600 -514.50798 -514.50798 9.5205962e-07 4.0392836e-05 -9.1200103e-06 -2.8416647e-05 -514.50798 0 308700 -514.50798 -514.50798 2.1051551e-06 9.0352843e-07 1.808255e-06 3.6036819e-06 -514.50798 0 308770 -514.50798 -514.50798 9.9649593e-12 -6.3876099e-10 1.4855085e-09 -8.1685262e-10 -514.50798 0 Loop time of 0.725573 on 1 procs for 619 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 = -514.503354804 -514.507976225 -514.507976225 Force two-norm initial, final = 1.18655 6.05515e-12 Force max component initial, final = 1.04887 2.06509e-12 Final line search alpha, max atom move = 1 2.06509e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60423 | 0.60423 | 0.60423 | 0.0 | 83.28 Neigh | 0.03692 | 0.03692 | 0.03692 | 0.0 | 5.09 Comm | 0.02119 | 0.02119 | 0.02119 | 0.0 | 2.92 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.08 Other | | 0.06245 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 308770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308770 -514.41067 -514.41067 284.08663 -146.27218 -257.6936 1256.2257 -514.41067 0 308800 -514.41444 -514.41444 73.716569 217.14908 -87.881331 91.881961 -514.41444 0 308900 -514.41468 -514.41468 -3.1184586 -2.9717049 -2.2423424 -4.1413284 -514.41468 0 309000 -514.41468 -514.41468 -0.61178175 -0.43850087 -0.46968873 -0.92715566 -514.41468 0 309100 -514.41468 -514.41468 0.0012971716 -0.0053963035 0.0028938253 0.0063939929 -514.41468 0 309200 -514.41468 -514.41468 -8.031396e-07 -1.7505165e-07 -2.4301753e-06 1.9580819e-07 -514.41468 0 309300 -514.41468 -514.41468 1.8095318e-09 -5.2728094e-09 4.9935827e-09 5.7078222e-09 -514.41468 0 309312 -514.41468 -514.41468 -8.5700455e-09 -4.8664165e-09 -1.1490304e-08 -9.353416e-09 -514.41468 0 Loop time of 0.661095 on 1 procs for 542 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 = -514.410668325 -514.414681223 -514.414681223 Force two-norm initial, final = 1.07796 1.43441e-11 Force max component initial, final = 0.992692 9.08242e-12 Final line search alpha, max atom move = 1 9.08242e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53989 | 0.53989 | 0.53989 | 0.0 | 81.67 Neigh | 0.044847 | 0.044847 | 0.044847 | 0.0 | 6.78 Comm | 0.01964 | 0.01964 | 0.01964 | 0.0 | 2.97 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.09 Other | | 0.05602 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 Neighbor list builds = 80 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 : 309312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309312 -514.34544 -514.34544 270.98745 -53.032081 -217.09168 1083.0861 -514.34544 0 309400 -514.34831 -514.34831 -3.4055164 -17.052618 11.136534 -4.3004652 -514.34831 0 309500 -514.34832 -514.34832 1.2968626 -0.46829179 2.5219725 1.8369071 -514.34832 0 309600 -514.34832 -514.34832 0.98874773 0.36156701 0.36512381 2.2395524 -514.34832 0 309700 -514.34832 -514.34832 0.019874952 0.021540426 0.02381355 0.014270879 -514.34832 0 309800 -514.34832 -514.34832 0.00020129198 0.00025993529 0.00020693583 0.00013700483 -514.34832 0 309900 -514.34832 -514.34832 9.4852824e-08 -1.8960936e-07 1.8634637e-07 2.8782146e-07 -514.34832 0 309998 -514.34832 -514.34832 -2.5764768e-09 -3.6982307e-09 7.229767e-08 -7.6328869e-08 -514.34832 0 Loop time of 0.790499 on 1 procs for 686 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 = -514.345436897 -514.348321728 -514.348321728 Force two-norm initial, final = 0.920679 8.34538e-11 Force max component initial, final = 0.856059 6.03266e-11 Final line search alpha, max atom move = 1 6.03266e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66993 | 0.66993 | 0.66993 | 0.0 | 84.75 Neigh | 0.027586 | 0.027586 | 0.027586 | 0.0 | 3.49 Comm | 0.022773 | 0.022773 | 0.022773 | 0.0 | 2.88 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.09 Other | | 0.06934 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 309998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309998 -514.30658 -514.30658 150.44867 -106.48228 -191.62165 749.44992 -514.30658 0 310000 -514.30669 -514.30669 78.439899 146.25716 150.45377 -61.391233 -514.30669 0 310100 -514.30794 -514.30794 -0.79068368 3.4715648 -3.8463183 -1.9972976 -514.30794 0 310200 -514.30795 -514.30795 0.75133771 2.6292807 0.33887367 -0.71414124 -514.30795 0 310300 -514.30795 -514.30795 -0.35028613 -0.50873039 -0.3397736 -0.20235441 -514.30795 0 310400 -514.30795 -514.30795 -0.023469872 -0.0097578878 -0.019695143 -0.040956585 -514.30795 0 310500 -514.30795 -514.30795 -0.00098713754 -0.0010770477 -0.0013708401 -0.00051352482 -514.30795 0 310555 -514.30795 -514.30795 4.63453e-07 3.731613e-06 5.2450295e-07 -2.8657569e-06 -514.30795 0 Loop time of 0.622086 on 1 procs for 557 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 = -514.30657926 -514.307948646 -514.307948646 Force two-norm initial, final = 0.647986 1.75141e-08 Force max component initial, final = 0.592478 3.92004e-09 Final line search alpha, max atom move = 1 3.92004e-09 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5234 | 0.5234 | 0.5234 | 0.0 | 84.14 Neigh | 0.026972 | 0.026972 | 0.026972 | 0.0 | 4.34 Comm | 0.017809 | 0.017809 | 0.017809 | 0.0 | 2.86 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.08 Other | | 0.05325 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 310555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310555 -514.28776 -514.28776 39.487025 -137.83074 -126.38661 382.67842 -514.28776 0 310600 -514.2881 -514.2881 1.0635374 9.9424726 7.1908424 -13.942703 -514.2881 0 310700 -514.28811 -514.28811 1.4904742 1.3532691 1.4208905 1.697263 -514.28811 0 310800 -514.28811 -514.28811 0.6342816 0.60362288 0.8064736 0.49274832 -514.28811 0 310900 -514.28811 -514.28811 0.015231645 0.011900088 0.014603568 0.019191279 -514.28811 0 311000 -514.28811 -514.28811 4.3797447e-08 3.8672069e-06 -5.5113102e-06 1.7754956e-06 -514.28811 0 311072 -514.28811 -514.28811 3.6276224e-07 1.9241216e-07 3.7080002e-07 5.2507456e-07 -514.28811 0 Loop time of 0.545168 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 = -514.287757632 -514.288109738 -514.288109738 Force two-norm initial, final = 0.350713 5.31796e-10 Force max component initial, final = 0.302561 4.15117e-10 Final line search alpha, max atom move = 1 4.15117e-10 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46151 | 0.46151 | 0.46151 | 0.0 | 84.66 Neigh | 0.020683 | 0.020683 | 0.020683 | 0.0 | 3.79 Comm | 0.015753 | 0.015753 | 0.015753 | 0.0 | 2.89 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.09 Other | | 0.04662 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 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 : 311072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311072 -514.28493 -514.28493 41.378039 -13.2828 -9.0216228 146.43854 -514.28493 0 311100 -514.28499 -514.28499 0.47027926 2.0084657 -3.3959596 2.7983317 -514.28499 0 311200 -514.28499 -514.28499 1.4442178 2.0762953 0.86822726 1.388131 -514.28499 0 311300 -514.285 -514.285 1.5397353 2.2241235 1.0240345 1.371048 -514.285 0 311400 -514.285 -514.285 1.7550375 0.41987116 2.8489373 1.996304 -514.285 0 311500 -514.285 -514.285 0.24878186 -0.39643995 0.61372128 0.52906426 -514.285 0 311600 -514.285 -514.285 -0.071814636 -0.1486411 0.23964648 -0.30644928 -514.285 0 311700 -514.285 -514.285 -0.20438439 -0.11618478 -0.560432 0.063463611 -514.285 0 311800 -514.285 -514.285 0.42239865 0.56474343 0.23759884 0.46485369 -514.285 0 311900 -514.285 -514.285 0.00089546336 0.00049215208 0.001280513 0.00091372503 -514.285 0 311945 -514.285 -514.285 -9.3704614e-05 -0.00081413484 0.0006485263 -0.00011550529 -514.285 0 Loop time of 0.938001 on 1 procs for 873 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 = -514.284931354 -514.284996793 -514.284996793 Force two-norm initial, final = 0.122909 8.62271e-07 Force max component initial, final = 0.115784 6.4373e-07 Final line search alpha, max atom move = 1 6.4373e-07 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81943 | 0.81943 | 0.81943 | 0.0 | 87.36 Neigh | 0.0075352 | 0.0075352 | 0.0075352 | 0.0 | 0.80 Comm | 0.025575 | 0.025575 | 0.025575 | 0.0 | 2.73 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.09 Other | | 0.08437 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 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 : 311945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311945 -514.29831 -514.29831 43.261237 133.27511 106.01182 -109.50322 -514.29831 0 312000 -514.29842 -514.29842 -1.3964902 -2.3896488 -2.4568768 0.65705488 -514.29842 0 312100 -514.29843 -514.29843 0.66728882 1.3603956 1.4317985 -0.79032766 -514.29843 0 312200 -514.29843 -514.29843 -0.18733679 0.28092568 0.18936276 -1.0322988 -514.29843 0 312300 -514.29843 -514.29843 -0.37732532 -0.36295839 -0.55209492 -0.21692265 -514.29843 0 312400 -514.29843 -514.29843 -0.0062599599 -0.0210154 -0.022208628 0.024444149 -514.29843 0 312500 -514.29843 -514.29843 0.00044345648 0.0007892477 0.00053330496 7.8167866e-06 -514.29843 0 312600 -514.29843 -514.29843 -5.0103777e-05 -2.4403748e-05 -0.00010388082 -2.2026762e-05 -514.29843 0 312700 -514.29843 -514.29843 -7.5119449e-08 -7.9556643e-08 -7.7971745e-08 -6.7829958e-08 -514.29843 0 312748 -514.29843 -514.29843 2.6085995e-10 -8.8799033e-09 5.5578672e-09 4.104616e-09 -514.29843 0 Loop time of 0.908619 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 = -514.298305525 -514.298428539 -514.298428539 Force two-norm initial, final = 0.171152 1.19879e-11 Force max component initial, final = 0.105379 7.02109e-12 Final line search alpha, max atom move = 1 7.02109e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78574 | 0.78574 | 0.78574 | 0.0 | 86.48 Neigh | 0.014958 | 0.014958 | 0.014958 | 0.0 | 1.65 Comm | 0.025133 | 0.025133 | 0.025133 | 0.0 | 2.77 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.10 Other | | 0.08177 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 312748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312748 -514.33095 -514.33095 -43.357701 156.77362 175.18369 -462.03042 -514.33095 0 312800 -514.3317 -514.3317 31.174701 52.467951 1.4776424 39.57851 -514.3317 0 312900 -514.33173 -514.33173 1.644581 5.5878694 0.47390444 -1.1280309 -514.33173 0 313000 -514.33174 -514.33174 3.8624439 4.1636086 1.5061711 5.9175519 -514.33174 0 313100 -514.33174 -514.33174 0.013853191 0.01398817 0.02031718 0.0072542228 -514.33174 0 313122 -514.33174 -514.33174 -0.033641873 -0.036663495 -0.033848661 -0.030413463 -514.33174 0 Loop time of 0.435626 on 1 procs for 374 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 = -514.330951131 -514.331738277 -514.331738277 Force two-norm initial, final = 0.434348 4.64704e-05 Force max component initial, final = 0.365326 2.89871e-05 Final line search alpha, max atom move = 1 2.89871e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35768 | 0.35768 | 0.35768 | 0.0 | 82.11 Neigh | 0.027777 | 0.027777 | 0.027777 | 0.0 | 6.38 Comm | 0.012956 | 0.012956 | 0.012956 | 0.0 | 2.97 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.09 Other | | 0.03676 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 313122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313122 -514.3878 -514.3878 -212.60408 57.263908 186.5277 -881.60386 -514.3878 0 313200 -514.39005 -514.39005 1.0468888 6.8391819 -3.3398899 -0.35862559 -514.39005 0 313300 -514.39008 -514.39008 5.5059805 7.9854764 5.9995459 2.5329192 -514.39008 0 313400 -514.39008 -514.39008 -0.44789535 0.57975784 -0.5330041 -1.3904398 -514.39008 0 313500 -514.39008 -514.39008 -0.50397839 -0.4583163 -0.38944378 -0.6641751 -514.39008 0 313569 -514.39008 -514.39008 0.0017545299 -0.033538723 0.029753795 0.0090485175 -514.39008 0 Loop time of 0.53972 on 1 procs for 447 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 = -514.387801076 -514.390078673 -514.390078673 Force two-norm initial, final = 0.753937 3.90881e-05 Force max component initial, final = 0.697038 2.65129e-05 Final line search alpha, max atom move = 1 2.65129e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43291 | 0.43291 | 0.43291 | 0.0 | 80.21 Neigh | 0.044869 | 0.044869 | 0.044869 | 0.0 | 8.31 Comm | 0.01642 | 0.01642 | 0.01642 | 0.0 | 3.04 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.09 Other | | 0.04498 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 313569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313569 -514.47234 -514.47234 -298.0515 60.343951 207.76336 -1162.2618 -514.47234 0 313600 -514.47582 -514.47582 15.843178 122.89769 -93.439179 18.071019 -514.47582 0 313700 -514.47599 -514.47599 0.085735498 -0.15153404 0.1294931 0.27924743 -514.47599 0 313800 -514.47599 -514.47599 0.11893303 0.067815814 -0.14788737 0.43687066 -514.47599 0 313900 -514.47599 -514.47599 0.086021253 0.47225974 1.0671408 -1.2813368 -514.47599 0 314000 -514.47599 -514.47599 -0.010538908 -0.020194596 -0.016381207 0.0049590792 -514.47599 0 314065 -514.47599 -514.47599 0.00024708442 7.2408371e-05 0.00046610844 0.00020273646 -514.47599 0 Loop time of 0.580532 on 1 procs for 496 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 = -514.472342352 -514.475986227 -514.475986227 Force two-norm initial, final = 0.98491 6.25455e-07 Force max component initial, final = 0.918773 3.68353e-07 Final line search alpha, max atom move = 1 3.68353e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47742 | 0.47742 | 0.47742 | 0.0 | 82.24 Neigh | 0.036346 | 0.036346 | 0.036346 | 0.0 | 6.26 Comm | 0.017051 | 0.017051 | 0.017051 | 0.0 | 2.94 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.08 Other | | 0.04913 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 314065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314065 -514.58185 -514.58185 -252.45585 251.22691 265.02342 -1273.6179 -514.58185 0 314100 -514.58597 -514.58597 -31.747826 -73.148351 -43.896782 21.801656 -514.58597 0 314200 -514.58619 -514.58619 -1.9094646 14.114041 2.777427 -22.619862 -514.58619 0 314300 -514.5862 -514.5862 -3.0277966 3.1838315 -4.1671003 -8.100121 -514.5862 0 314400 -514.5862 -514.5862 -0.3610171 -0.87567392 0.13375361 -0.34113098 -514.5862 0 314500 -514.5862 -514.5862 -0.075006625 -0.01382146 0.052977107 -0.26417552 -514.5862 0 314600 -514.5862 -514.5862 -0.0010962558 -0.0011140303 -0.00060677856 -0.0015679586 -514.5862 0 314700 -514.5862 -514.5862 -1.0146487e-05 3.9038366e-05 -4.6902404e-05 -2.2575422e-05 -514.5862 0 314800 -514.5862 -514.5862 -5.2583774e-07 -1.0341373e-06 -9.3036054e-07 3.8698466e-07 -514.5862 0 314892 -514.5862 -514.5862 -6.8587713e-09 2.0339944e-09 -1.9822711e-08 -2.7875969e-09 -514.5862 0 Loop time of 0.934681 on 1 procs for 827 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 = -514.58184506 -514.586197253 -514.586197253 Force two-norm initial, final = 1.10292 1.70731e-11 Force max component initial, final = 1.00656 1.56624e-11 Final line search alpha, max atom move = 1 1.56624e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77055 | 0.77055 | 0.77055 | 0.0 | 82.44 Neigh | 0.056142 | 0.056142 | 0.056142 | 0.0 | 6.01 Comm | 0.027799 | 0.027799 | 0.027799 | 0.0 | 2.97 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.09 Other | | 0.07916 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 Neighbor list builds = 108 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 : 314892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314892 -514.70912 -514.70912 -157.75987 531.64876 320.05749 -1324.9859 -514.70912 0 314900 -514.71281 -514.71281 51.459425 -80.057712 295.88995 -61.453963 -514.71281 0 315000 -514.71393 -514.71393 -3.5938385 2.1793228 -9.3576215 -3.6032169 -514.71393 0 315100 -514.71395 -514.71395 -0.11594581 2.1184178 1.1532309 -3.6194861 -514.71395 0 315200 -514.71395 -514.71395 -0.80764771 -2.1473135 0.4079117 -0.68354136 -514.71395 0 315300 -514.71395 -514.71395 -0.018122304 -0.013264921 -0.021473202 -0.019628789 -514.71395 0 315400 -514.71395 -514.71395 -0.00030989649 -0.00030449779 -0.00042781199 -0.00019737969 -514.71395 0 315458 -514.71395 -514.71395 -7.1242891e-07 -1.9106884e-06 4.7150449e-07 -6.9810279e-07 -514.71395 0 Loop time of 0.661839 on 1 procs for 566 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 = -514.709123329 -514.713948827 -514.713948827 Force two-norm initial, final = 1.21339 1.21002e-08 Force max component initial, final = 1.04696 2.55525e-09 Final line search alpha, max atom move = 1 2.55525e-09 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53254 | 0.53254 | 0.53254 | 0.0 | 80.46 Neigh | 0.05325 | 0.05325 | 0.05325 | 0.0 | 8.05 Comm | 0.020148 | 0.020148 | 0.020148 | 0.0 | 3.04 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.09 Other | | 0.05517 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 315458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315458 -514.84732 -514.84732 -113.48318 746.50519 322.79842 -1409.7531 -514.84732 0 315500 -514.85249 -514.85249 -153.31028 -199.12231 -127.8673 -132.94125 -514.85249 0 315600 -514.85278 -514.85278 15.627438 2.7407562 7.2359996 36.90556 -514.85278 0 315700 -514.85282 -514.85282 -4.4054066 -5.4646103 -5.6097927 -2.1418166 -514.85282 0 315800 -514.85282 -514.85282 0.28752212 2.2422797 2.1602899 -3.5400033 -514.85282 0 315900 -514.85283 -514.85283 0.40495068 0.46621308 0.49643975 0.25219923 -514.85283 0 316000 -514.85283 -514.85283 0.49187598 0.062944385 0.4692971 0.94338644 -514.85283 0 316100 -514.85283 -514.85283 0.40606953 0.48690544 0.28572336 0.4455798 -514.85283 0 316200 -514.85283 -514.85283 0.030428934 0.058542126 0.036253206 -0.0035085286 -514.85283 0 316300 -514.85283 -514.85283 0.017809249 0.042012741 0.011222763 0.000192243 -514.85283 0 316400 -514.85283 -514.85283 0.0095956974 0.0059091487 0.014220452 0.0086574918 -514.85283 0 316500 -514.85283 -514.85283 5.4011853e-05 8.1888491e-05 2.4831525e-05 5.5315544e-05 -514.85283 0 316600 -514.85283 -514.85283 -7.4618112e-09 1.4635664e-08 -6.7917678e-08 3.0896581e-08 -514.85283 0 316606 -514.85283 -514.85283 -6.5057312e-09 -1.4860949e-07 7.2788621e-08 5.6303673e-08 -514.85283 0 Loop time of 1.35031 on 1 procs for 1148 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 = -514.847316768 -514.852825242 -514.852825242 Force two-norm initial, final = 1.34342 1.55613e-10 Force max component initial, final = 1.11381 1.1737e-10 Final line search alpha, max atom move = 1 1.1737e-10 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0811 | 1.0811 | 1.0811 | 0.0 | 80.06 Neigh | 0.11456 | 0.11456 | 0.11456 | 0.0 | 8.48 Comm | 0.041519 | 0.041519 | 0.041519 | 0.0 | 3.07 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.02 Modify | 0.0011725 | 0.0011725 | 0.0011725 | 0.0 | 0.09 Other | | 0.1117 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 228 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316606 -514.98982 -514.98982 -172.18954 760.52507 260.85622 -1537.9499 -514.98982 0 316700 -514.99628 -514.99628 6.8642887 15.828365 -11.124339 15.888841 -514.99628 0 316800 -514.99634 -514.99634 -2.7664042 -3.8985515 0.95009501 -5.3507561 -514.99634 0 316900 -514.99635 -514.99635 1.1439714 2.1864689 -3.4275084 4.6729536 -514.99635 0 317000 -514.99635 -514.99635 0.070871853 -0.15657187 0.12455131 0.24463612 -514.99635 0 317100 -514.99635 -514.99635 0.00081049957 0.00027330219 -0.0040848315 0.006243028 -514.99635 0 317200 -514.99635 -514.99635 1.4662906e-05 3.1127462e-05 -7.2212662e-06 2.0082521e-05 -514.99635 0 317300 -514.99635 -514.99635 7.8472822e-09 4.0339564e-08 -3.6826929e-08 2.0029212e-08 -514.99635 0 317329 -514.99635 -514.99635 -9.1974889e-09 -9.4418318e-09 -2.1111512e-08 2.9608768e-09 -514.99635 0 Loop time of 0.850728 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 = -514.989817087 -514.996347984 -514.996347984 Force two-norm initial, final = 1.43207 3.29756e-11 Force max component initial, final = 1.215 1.66766e-11 Final line search alpha, max atom move = 1 1.66766e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6838 | 0.6838 | 0.6838 | 0.0 | 80.38 Neigh | 0.068426 | 0.068426 | 0.068426 | 0.0 | 8.04 Comm | 0.026462 | 0.026462 | 0.026462 | 0.0 | 3.11 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.09 Other | | 0.07113 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 133 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 : 317329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317329 -515.12987 -515.12987 -344.38576 545.10819 133.7447 -1712.0102 -515.12987 0 317400 -515.13778 -515.13778 -11.61652 3.7298026 -59.975058 21.395694 -515.13778 0 317500 -515.13792 -515.13792 3.7938286 6.7521085 13.927028 -9.2976503 -515.13792 0 317600 -515.13793 -515.13793 0.10999923 -0.85985517 -0.1953939 1.3852468 -515.13793 0 317700 -515.13793 -515.13793 0.00011393849 -9.0900474e-05 -0.0011805201 0.001613236 -515.13793 0 317800 -515.13793 -515.13793 5.5461084e-06 -5.067487e-05 4.8264832e-05 1.9048363e-05 -515.13793 0 317900 -515.13793 -515.13793 2.8001991e-08 3.6066131e-08 8.5549442e-09 3.9384899e-08 -515.13793 0 317937 -515.13793 -515.13793 4.5174229e-09 6.3775202e-09 7.7541732e-09 -5.7942493e-10 -515.13793 0 Loop time of 0.71055 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 = -515.129865142 -515.137926331 -515.137926331 Force two-norm initial, final = 1.49149 1.11985e-11 Force max component initial, final = 1.35237 6.1242e-12 Final line search alpha, max atom move = 1 6.1242e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57522 | 0.57522 | 0.57522 | 0.0 | 80.95 Neigh | 0.054132 | 0.054132 | 0.054132 | 0.0 | 7.62 Comm | 0.021615 | 0.021615 | 0.021615 | 0.0 | 3.04 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.09 Other | | 0.05883 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 110 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 : 317937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317937 -515.26279 -515.26279 -533.07076 233.41484 5.4540822 -1838.0812 -515.26279 0 318000 -515.27171 -515.27171 -1.6069394 -13.191458 -11.697299 20.067939 -515.27171 0 318100 -515.27186 -515.27186 22.32962 32.980638 31.482164 2.5260573 -515.27186 0 318200 -515.27188 -515.27188 4.8078896 2.0916922 1.9911452 10.340831 -515.27188 0 318300 -515.27188 -515.27188 1.2557039 1.4911461 0.47271285 1.8032528 -515.27188 0 318400 -515.27189 -515.27189 -0.33175579 -0.063851598 -0.42962628 -0.50178948 -515.27189 0 318500 -515.27189 -515.27189 -0.022068729 -0.0019724254 -0.036199428 -0.028034332 -515.27189 0 318600 -515.27189 -515.27189 -0.0033032249 -0.0083441929 0.0001169074 -0.0016823891 -515.27189 0 318700 -515.27189 -515.27189 3.0864316e-06 3.0977445e-06 3.1184197e-06 3.0431305e-06 -515.27189 0 318768 -515.27189 -515.27189 -8.414477e-08 -1.219285e-07 -1.1711957e-07 -1.3386242e-08 -515.27189 0 Loop time of 1.08273 on 1 procs for 831 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 = -515.26279141 -515.271885678 -515.271885678 Force two-norm initial, final = 1.53526 1.39072e-10 Force max component initial, final = 1.45166 9.62441e-11 Final line search alpha, max atom move = 1 9.62441e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82811 | 0.82811 | 0.82811 | 0.0 | 76.48 Neigh | 0.13163 | 0.13163 | 0.13163 | 0.0 | 12.16 Comm | 0.035082 | 0.035082 | 0.035082 | 0.0 | 3.24 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.08 Other | | 0.08683 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 254 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318768 -515.38266 -515.38266 -653.7112 -65.290944 -77.47682 -1818.3658 -515.38266 0 318800 -515.39105 -515.39105 -86.269085 28.810768 -115.89195 -171.72608 -515.39105 0 318900 -515.39155 -515.39155 2.0400835 0.011287407 1.8670535 4.2419096 -515.39155 0 319000 -515.39155 -515.39155 -0.50081355 -3.1322689 0.49845475 1.1313735 -515.39155 0 319100 -515.39155 -515.39155 -0.0086969836 0.26392203 -0.02903891 -0.26097407 -515.39155 0 319200 -515.39155 -515.39155 9.8880348e-05 -0.0004117508 0.00049584081 0.00021255103 -515.39155 0 319300 -515.39155 -515.39155 -1.465655e-07 -1.3428252e-07 -1.3086057e-07 -1.745534e-07 -515.39155 0 319400 -515.39155 -515.39155 6.7743124e-09 3.2207697e-09 1.6127207e-10 1.6940895e-08 -515.39155 0 319414 -515.39155 -515.39155 7.3169892e-08 8.1201694e-08 6.3693887e-08 7.4614096e-08 -515.39155 0 Loop time of 0.675709 on 1 procs for 646 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 = -515.382660284 -515.3915542 -515.3915542 Force two-norm initial, final = 1.50782 1.05737e-10 Force max component initial, final = 1.43566 6.40788e-11 Final line search alpha, max atom move = 1 6.40788e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57167 | 0.57167 | 0.57167 | 0.0 | 84.60 Neigh | 0.027086 | 0.027086 | 0.027086 | 0.0 | 4.01 Comm | 0.01928 | 0.01928 | 0.01928 | 0.0 | 2.85 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.09 Other | | 0.05693 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 319414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319414 -515.4809 -515.4809 -652.49436 -270.58897 -109.93142 -1576.9627 -515.4809 0 319500 -515.48754 -515.48754 -63.443641 -58.108614 -49.166137 -83.056171 -515.48754 0 319600 -515.4876 -515.4876 -20.079511 -21.089942 -23.779568 -15.369022 -515.4876 0 319700 -515.4876 -515.4876 -10.516367 -10.890884 -14.811888 -5.8463277 -515.4876 0 319800 -515.4876 -515.4876 0.03268788 -0.14933996 0.26478302 -0.017379419 -515.4876 0 319900 -515.4876 -515.4876 0.11408125 0.28639914 0.31671532 -0.26087071 -515.4876 0 320000 -515.4876 -515.4876 0.02013557 -0.20840158 0.13772241 0.13108587 -515.4876 0 320100 -515.4876 -515.4876 0.0049442677 0.008423854 0.038718608 -0.032309659 -515.4876 0 320200 -515.4876 -515.4876 -8.7818553e-07 -2.4781463e-05 -2.0332626e-05 4.2479532e-05 -515.4876 0 320294 -515.4876 -515.4876 1.3793271e-10 1.7217615e-08 -7.1968479e-10 -1.6084132e-08 -515.4876 0 Loop time of 1.00155 on 1 procs for 880 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 = -515.480904094 -515.487603231 -515.487603231 Force two-norm initial, final = 1.32675 3.75097e-11 Force max component initial, final = 1.24461 1.35836e-11 Final line search alpha, max atom move = 1 1.35836e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82299 | 0.82299 | 0.82299 | 0.0 | 82.17 Neigh | 0.063712 | 0.063712 | 0.063712 | 0.0 | 6.36 Comm | 0.029679 | 0.029679 | 0.029679 | 0.0 | 2.96 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.09 Other | | 0.08409 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 128 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 : 320294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320294 -515.54333 -515.54333 -442.47454 -344.75102 -65.41009 -917.26252 -515.54333 0 320300 -515.5455 -515.5455 77.117751 35.891761 206.57655 -11.115059 -515.5455 0 320400 -515.54629 -515.54629 -11.625908 10.763257 -27.540449 -18.100533 -515.54629 0 320500 -515.54633 -515.54633 2.1935613 12.385778 2.6802533 -8.4853476 -515.54633 0 320600 -515.54634 -515.54634 -1.7868983 -1.3698438 -2.8710727 -1.1197782 -515.54634 0 320700 -515.54634 -515.54634 -1.5697946 -0.91391542 -0.71415118 -3.0813173 -515.54634 0 320745 -515.54634 -515.54634 0.019056647 0.12014295 -0.044962245 -0.018010763 -515.54634 0 Loop time of 0.531857 on 1 procs for 451 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 = -515.543329038 -515.546340091 -515.546340091 Force two-norm initial, final = 0.820371 0.00010334 Force max component initial, final = 0.723704 9.47736e-05 Final line search alpha, max atom move = 1 9.47736e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42083 | 0.42083 | 0.42083 | 0.0 | 79.12 Neigh | 0.050609 | 0.050609 | 0.050609 | 0.0 | 9.52 Comm | 0.016379 | 0.016379 | 0.016379 | 0.0 | 3.08 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.09 Other | | 0.04346 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 320745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320745 -515.55603 -515.55603 -34.729457 -286.42562 47.075861 135.16138 -515.55603 0 320800 -515.55693 -515.55693 8.954858 2.4452617 10.494949 13.924364 -515.55693 0 320900 -515.55698 -515.55698 11.283274 20.044031 3.4688669 10.336924 -515.55698 0 321000 -515.55698 -515.55698 -3.2649052 -1.0746373 -7.5010618 -1.2190166 -515.55698 0 321100 -515.55698 -515.55698 -0.10484817 -0.050780089 -0.18421391 -0.079550526 -515.55698 0 321189 -515.55698 -515.55698 0.0081015271 0.01050226 0.0082437206 0.0055586009 -515.55698 0 Loop time of 0.524454 on 1 procs for 444 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 = -515.556025547 -515.556984572 -515.556984572 Force two-norm initial, final = 0.300911 1.70687e-05 Force max component initial, final = 0.225936 8.28513e-06 Final line search alpha, max atom move = 1 8.28513e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4223 | 0.4223 | 0.4223 | 0.0 | 80.52 Neigh | 0.041615 | 0.041615 | 0.041615 | 0.0 | 7.93 Comm | 0.016064 | 0.016064 | 0.016064 | 0.0 | 3.06 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.08 Other | | 0.04395 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 Neighbor list builds = 82 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 : 321189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321189 -515.52032 -515.52032 250.34673 -338.17018 160.02748 929.18289 -515.52032 0 321200 -515.52234 -515.52234 -48.86918 -106.83561 -25.754721 -14.017204 -515.52234 0 321300 -515.52267 -515.52267 -4.9060853 -9.9376918 -4.5181156 -0.26244854 -515.52267 0 321400 -515.52267 -515.52267 -0.03414477 5.7870821 5.7864002 -11.675917 -515.52267 0 321500 -515.52268 -515.52268 0.43566346 -0.64596704 -0.76029256 2.71325 -515.52268 0 321600 -515.52268 -515.52268 -0.079982595 -0.26788803 0.029831046 -0.0018908003 -515.52268 0 321700 -515.52268 -515.52268 0.016354927 -0.21550217 -0.091509978 0.35607692 -515.52268 0 321771 -515.52268 -515.52268 0.011330355 0.077207651 -0.035162771 -0.0080538137 -515.52268 0 Loop time of 0.668276 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 = -515.520315931 -515.522677204 -515.522677204 Force two-norm initial, final = 0.833383 9.28549e-05 Force max component initial, final = 0.732934 6.09194e-05 Final line search alpha, max atom move = 1 6.09194e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5472 | 0.5472 | 0.5472 | 0.0 | 81.88 Neigh | 0.044032 | 0.044032 | 0.044032 | 0.0 | 6.59 Comm | 0.019829 | 0.019829 | 0.019829 | 0.0 | 2.97 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.09 Other | | 0.05648 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 321771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321771 -515.45041 -515.45041 330.80805 -508.16311 246.89954 1253.6877 -515.45041 0 321800 -515.45408 -515.45408 24.568593 30.962975 17.052018 25.690787 -515.45408 0 321900 -515.45421 -515.45421 -2.5750315 -2.0571611 -5.3595625 -0.30837098 -515.45421 0 322000 -515.45421 -515.45421 0.34358951 2.0113995 -2.0545637 1.0739328 -515.45421 0 322100 -515.45421 -515.45421 0.00417138 0.02556426 -0.014108277 0.0010581565 -515.45421 0 322200 -515.45421 -515.45421 -0.00048099131 -0.00050042601 0.0018593888 -0.0028019367 -515.45421 0 322277 -515.45421 -515.45421 0.00040749699 -4.7710633e-05 0.00021375245 0.0010564492 -515.45421 0 Loop time of 0.544634 on 1 procs for 506 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 = -515.450410952 -515.454207532 -515.454207532 Force two-norm initial, final = 1.13813 1.00107e-06 Force max component initial, final = 0.988994 8.3326e-07 Final line search alpha, max atom move = 1 8.3326e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45345 | 0.45345 | 0.45345 | 0.0 | 83.26 Neigh | 0.028802 | 0.028802 | 0.028802 | 0.0 | 5.29 Comm | 0.016044 | 0.016044 | 0.016044 | 0.0 | 2.95 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.09 Other | | 0.04573 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 322277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322277 -515.35801 -515.35801 334.08548 -632.34984 311.84558 1322.7607 -515.35801 0 322300 -515.36197 -515.36197 73.557932 240.06538 -48.78534 29.393757 -515.36197 0 322400 -515.36222 -515.36222 0.042098444 0.088676084 -1.6195511 1.6571704 -515.36222 0 322500 -515.36222 -515.36222 1.6874358 3.1617525 1.7536614 0.14689347 -515.36222 0 322600 -515.36222 -515.36222 0.030362602 0.11373144 -0.034906668 0.012263035 -515.36222 0 322700 -515.36222 -515.36222 -8.0204346e-07 -2.8805245e-06 -6.8652111e-06 7.3396052e-06 -515.36222 0 322800 -515.36222 -515.36222 -8.3465604e-08 -1.017052e-07 -1.0074889e-07 -4.7942723e-08 -515.36222 0 322845 -515.36222 -515.36222 1.3852837e-08 4.6207698e-08 -1.0162985e-08 5.513799e-09 -515.36222 0 Loop time of 0.625123 on 1 procs for 568 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 = -515.358005725 -515.362220435 -515.362220435 Force two-norm initial, final = 1.23906 3.83749e-11 Force max component initial, final = 1.04361 3.64725e-11 Final line search alpha, max atom move = 1 3.64725e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52408 | 0.52408 | 0.52408 | 0.0 | 83.84 Neigh | 0.02853 | 0.02853 | 0.02853 | 0.0 | 4.56 Comm | 0.018177 | 0.018177 | 0.018177 | 0.0 | 2.91 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.09 Other | | 0.05366 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 322845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322845 -515.26484 -515.26484 351.45405 -4.5270563 -33.560296 1092.4495 -515.26484 0 322900 -515.26794 -515.26794 -34.669157 -46.444467 -10.620253 -46.942752 -515.26794 0 323000 -515.26798 -515.26798 -0.1159583 1.1360421 -0.72357968 -0.76033731 -515.26798 0 323100 -515.26798 -515.26798 -0.44390905 0.94607983 -1.8270524 -0.45075456 -515.26798 0 323200 -515.26798 -515.26798 0.13697027 0.11103695 0.12826432 0.17160955 -515.26798 0 323269 -515.26798 -515.26798 -0.005296351 -0.0064717027 -0.0029744453 -0.006442905 -515.26798 0 Loop time of 0.511783 on 1 procs for 424 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 = -515.264844825 -515.267978453 -515.267978453 Force two-norm initial, final = 0.923643 8.32638e-06 Force max component initial, final = 0.862008 5.1075e-06 Final line search alpha, max atom move = 1 5.1075e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41649 | 0.41649 | 0.41649 | 0.0 | 81.38 Neigh | 0.035529 | 0.035529 | 0.035529 | 0.0 | 6.94 Comm | 0.015503 | 0.015503 | 0.015503 | 0.0 | 3.03 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.09 Other | | 0.04372 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 323269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323269 -515.15259 -515.15259 315.70887 -618.42614 210.9919 1354.5608 -515.15259 0 323300 -515.15688 -515.15688 6.8722356 68.879818 25.533752 -73.796863 -515.15688 0 323400 -515.15708 -515.15708 -2.0732908 -6.5925712 -0.30161659 0.67431541 -515.15708 0 323500 -515.15708 -515.15708 0.69995758 3.4062434 0.91414084 -2.2205115 -515.15708 0 323600 -515.15708 -515.15708 0.050763423 0.38329104 -0.30139747 0.070396692 -515.15708 0 323700 -515.15708 -515.15708 0.030056301 -0.010152813 0.082419711 0.017902005 -515.15708 0 323800 -515.15708 -515.15708 0.034961702 0.026857937 0.15041817 -0.072390996 -515.15708 0 323900 -515.15708 -515.15708 0.06047173 0.098305237 0.022508852 0.0606011 -515.15708 0 324000 -515.15708 -515.15708 0.024602068 -0.050990006 0.13946625 -0.014670041 -515.15708 0 324094 -515.15708 -515.15708 2.3948245e-05 4.2134112e-05 3.2653935e-05 -2.9433133e-06 -515.15708 0 Loop time of 0.914243 on 1 procs for 825 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 = -515.152588788 -515.157082304 -515.157082304 Force two-norm initial, final = 1.24971 4.38453e-08 Force max component initial, final = 1.06899 3.3265e-08 Final line search alpha, max atom move = 1 3.3265e-08 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77856 | 0.77856 | 0.77856 | 0.0 | 85.16 Neigh | 0.029657 | 0.029657 | 0.029657 | 0.0 | 3.24 Comm | 0.025624 | 0.025624 | 0.025624 | 0.0 | 2.80 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.09 Other | | 0.07944 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 Neighbor list builds = 60 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 : 324094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324094 -515.04237 -515.04237 335.29232 -484.06213 183.63567 1306.3034 -515.04237 0 324100 -515.04569 -515.04569 16.337566 72.567728 33.663858 -57.218888 -515.04569 0 324200 -515.04655 -515.04655 3.7990864 1.0941248 6.6728587 3.6302758 -515.04655 0 324300 -515.04655 -515.04655 -0.22804365 -0.17904757 -0.42756434 -0.077519046 -515.04655 0 324400 -515.04655 -515.04655 0.012467059 0.010751615 0.016612215 0.010037347 -515.04655 0 324500 -515.04655 -515.04655 8.5673902e-08 -2.6180265e-07 3.7186325e-07 1.469611e-07 -515.04655 0 324585 -515.04655 -515.04655 -3.7560361e-09 4.1730938e-09 -5.5241562e-10 -1.4888786e-08 -515.04655 0 Loop time of 0.585701 on 1 procs for 491 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 = -515.042365983 -515.04654664 -515.04654664 Force two-norm initial, final = 1.1726 2.6994e-11 Force max component initial, final = 1.03103 1.17499e-11 Final line search alpha, max atom move = 1 1.17499e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48912 | 0.48912 | 0.48912 | 0.0 | 83.51 Neigh | 0.027885 | 0.027885 | 0.027885 | 0.0 | 4.76 Comm | 0.016867 | 0.016867 | 0.016867 | 0.0 | 2.88 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.09 Other | | 0.0512 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 324585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324585 -514.94136 -514.94136 328.96248 -370.8755 103.03637 1254.7266 -514.94136 0 324600 -514.94464 -514.94464 43.430792 14.530827 73.541265 42.220286 -514.94464 0 324700 -514.945 -514.945 3.5085738 2.4266908 6.8000652 1.2989653 -514.945 0 324800 -514.94501 -514.94501 -0.098686054 -0.28905394 0.00094275754 -0.0079469843 -514.94501 0 324897 -514.94501 -514.94501 0.03946169 0.088760811 0.0033278622 0.026296397 -514.94501 0 Loop time of 0.362709 on 1 procs for 312 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 = -514.941361373 -514.94500895 -514.94500895 Force two-norm initial, final = 1.09341 9.7158e-05 Force max component initial, final = 0.990472 7.00882e-05 Final line search alpha, max atom move = 1 7.00882e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28922 | 0.28922 | 0.28922 | 0.0 | 79.74 Neigh | 0.033101 | 0.033101 | 0.033101 | 0.0 | 9.13 Comm | 0.011049 | 0.011049 | 0.011049 | 0.0 | 3.05 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.08 Other | | 0.02898 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20138 ave 20138 max 20138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20138 Ave neighs/atom = 173.603 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 : 324897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324897 -514.85657 -514.85657 327.44231 -234.07382 18.993673 1197.4071 -514.85657 0 324900 -514.85725 -514.85725 488.6154 108.09136 -60.779997 1418.5348 -514.85725 0 325000 -514.85958 -514.85958 -1.5896167 -0.65843678 -2.1876083 -1.9228049 -514.85958 0 325100 -514.85959 -514.85959 -1.0294509 -0.81143389 -1.224158 -1.0527607 -514.85959 0 325200 -514.85959 -514.85959 -0.00081090678 -0.0034383965 0.0096308019 -0.0086251258 -514.85959 0 325211 -514.85959 -514.85959 -0.00046043992 0.0089606722 -0.0051112378 -0.0052307541 -514.85959 0 Loop time of 0.380374 on 1 procs for 314 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 = -514.856565592 -514.859588559 -514.859588559 Force two-norm initial, final = 1.01043 1.55546e-05 Force max component initial, final = 0.945375 7.07636e-06 Final line search alpha, max atom move = 1 7.07636e-06 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30457 | 0.30457 | 0.30457 | 0.0 | 80.07 Neigh | 0.032222 | 0.032222 | 0.032222 | 0.0 | 8.47 Comm | 0.011528 | 0.011528 | 0.011528 | 0.0 | 3.03 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.09 Other | | 0.03163 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20314 ave 20314 max 20314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20314 Ave neighs/atom = 175.121 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 : 325211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325211 -514.79345 -514.79345 369.97771 4.7906784 -13.203904 1118.3464 -514.79345 0 325300 -514.79586 -514.79586 7.5858298 7.3477996 27.329397 -11.919707 -514.79586 0 325400 -514.79588 -514.79588 2.6152406 2.1138586 2.2974869 3.4343762 -514.79588 0 325500 -514.79588 -514.79588 2.061898 2.0044154 1.9303152 2.2509633 -514.79588 0 325600 -514.79588 -514.79588 -0.51799067 -1.169858 -0.32414768 -0.059966367 -514.79588 0 325700 -514.79588 -514.79588 0.021509261 -0.077185563 0.062324833 0.079388513 -514.79588 0 325800 -514.79588 -514.79588 0.00012009052 0.00026009185 -0.00037176248 0.00047194219 -514.79588 0 325882 -514.79588 -514.79588 3.9695294e-05 1.6874159e-05 2.8606476e-05 7.3605246e-05 -514.79588 0 Loop time of 0.779593 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 = -514.793450324 -514.795880868 -514.795880868 Force two-norm initial, final = 0.921053 1.13192e-07 Force max component initial, final = 0.883109 5.81206e-08 Final line search alpha, max atom move = 1 5.81206e-08 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64509 | 0.64509 | 0.64509 | 0.0 | 82.75 Neigh | 0.044171 | 0.044171 | 0.044171 | 0.0 | 5.67 Comm | 0.022765 | 0.022765 | 0.022765 | 0.0 | 2.92 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.09 Other | | 0.06674 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 Neighbor list builds = 84 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 : 325882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325882 -514.75588 -514.75588 375.66763 200.64723 -10.804559 937.16021 -514.75588 0 325900 -514.75736 -514.75736 4.5320425 70.991076 -26.791266 -30.603683 -514.75736 0 326000 -514.75757 -514.75757 -7.1870481 -10.115557 -3.8896581 -7.5559296 -514.75757 0 326100 -514.75758 -514.75758 -0.52176629 -1.892124 -1.7055678 2.032393 -514.75758 0 326200 -514.75758 -514.75758 1.0423512 1.2783525 1.2872968 0.56140431 -514.75758 0 326300 -514.75758 -514.75758 0.057316735 0.097544374 0.082169711 -0.0077638814 -514.75758 0 326400 -514.75758 -514.75758 -0.08620291 -0.044550224 -0.037281447 -0.17677706 -514.75758 0 326500 -514.75758 -514.75758 -0.0051703664 -0.010581954 0.0096408373 -0.014569983 -514.75758 0 326600 -514.75758 -514.75758 -4.9857366e-05 0.0041173929 -0.0077269745 0.0034600095 -514.75758 0 326700 -514.75758 -514.75758 -1.2420012e-05 -1.2058104e-05 -1.5730501e-05 -9.4714316e-06 -514.75758 0 326773 -514.75758 -514.75758 -1.7078234e-08 -5.8911407e-10 -3.1344015e-08 -1.9301572e-08 -514.75758 0 Loop time of 1.01175 on 1 procs for 891 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 = -514.755875128 -514.757576982 -514.757576982 Force two-norm initial, final = 0.785319 3.59441e-11 Force max component initial, final = 0.740189 2.47634e-11 Final line search alpha, max atom move = 1 2.47634e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8599 | 0.8599 | 0.8599 | 0.0 | 84.99 Neigh | 0.033828 | 0.033828 | 0.033828 | 0.0 | 3.34 Comm | 0.028607 | 0.028607 | 0.028607 | 0.0 | 2.83 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.10 Other | | 0.0882 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 326773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326773 -514.7438 -514.7438 229.02814 154.94741 4.6379681 527.49906 -514.7438 0 326800 -514.74447 -514.74447 44.778723 22.798138 -13.317119 124.85515 -514.74447 0 326900 -514.74455 -514.74455 -5.7181495 -16.175027 3.0958786 -4.0753002 -514.74455 0 327000 -514.74456 -514.74456 0.16016256 -0.32793279 0.057538383 0.75088208 -514.74456 0 327100 -514.74456 -514.74456 0.012299931 -0.022990096 0.070156223 -0.010266335 -514.74456 0 327142 -514.74456 -514.74456 0.015923951 0.015568076 0.014293304 0.017910474 -514.74456 0 Loop time of 0.427498 on 1 procs for 369 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 = -514.743798976 -514.744557738 -514.744557738 Force two-norm initial, final = 0.454091 2.19154e-05 Force max component initial, final = 0.416721 1.41494e-05 Final line search alpha, max atom move = 1 1.41494e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34856 | 0.34856 | 0.34856 | 0.0 | 81.54 Neigh | 0.029658 | 0.029658 | 0.029658 | 0.0 | 6.94 Comm | 0.01293 | 0.01293 | 0.01293 | 0.0 | 3.02 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.09 Other | | 0.03589 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 327142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327142 -514.75351 -514.75351 -56.570279 -100.39846 10.134871 -79.447247 -514.75351 0 327200 -514.75379 -514.75379 -1.5028433 -6.8036552 0.61735461 1.6777706 -514.75379 0 327300 -514.7538 -514.7538 -3.5023063 -5.874331 -3.0765393 -1.5560487 -514.7538 0 327400 -514.7538 -514.7538 -0.082079129 -0.024638102 -0.090843525 -0.13075576 -514.7538 0 327500 -514.7538 -514.7538 0.0019601136 -0.00072155555 0.0049330451 0.0016688512 -514.7538 0 327542 -514.7538 -514.7538 -0.0004822715 -0.00036645859 -0.00068661694 -0.00039373898 -514.7538 0 Loop time of 0.469623 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 = -514.753509232 -514.753800298 -514.753800298 Force two-norm initial, final = 0.13706 8.35053e-07 Force max component initial, final = 0.0793246 5.42467e-07 Final line search alpha, max atom move = 1 5.42467e-07 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39387 | 0.39387 | 0.39387 | 0.0 | 83.87 Neigh | 0.020693 | 0.020693 | 0.020693 | 0.0 | 4.41 Comm | 0.013599 | 0.013599 | 0.013599 | 0.0 | 2.90 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.09 Other | | 0.04097 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 327542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327542 -514.78421 -514.78421 -231.31737 -213.65921 26.408725 -506.70164 -514.78421 0 327600 -514.78502 -514.78502 -5.514409 12.800471 -8.454608 -20.88909 -514.78502 0 327700 -514.78503 -514.78503 -0.61392708 0.88379961 -0.52987815 -2.1957027 -514.78503 0 327800 -514.78503 -514.78503 0.37064188 0.45707246 -0.30640394 0.96125713 -514.78503 0 327900 -514.78503 -514.78503 0.00084021452 -0.039639673 0.0043577689 0.037802548 -514.78503 0 327962 -514.78503 -514.78503 0.0077017976 -0.0068575999 0.013617816 0.016345177 -514.78503 0 Loop time of 0.48171 on 1 procs for 420 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 = -514.78420775 -514.785030709 -514.785030709 Force two-norm initial, final = 0.464008 3.1257e-05 Force max component initial, final = 0.400331 1.29134e-05 Final line search alpha, max atom move = 1 1.29134e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39986 | 0.39986 | 0.39986 | 0.0 | 83.01 Neigh | 0.026862 | 0.026862 | 0.026862 | 0.0 | 5.58 Comm | 0.013966 | 0.013966 | 0.013966 | 0.0 | 2.90 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.09 Other | | 0.04049 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20294 ave 20294 max 20294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20294 Ave neighs/atom = 174.948 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 : 327962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327962 -514.83669 -514.83669 -236.28087 -67.164636 51.414113 -693.0921 -514.83669 0 328000 -514.83807 -514.83807 -0.91796335 -28.833931 -44.08271 70.162751 -514.83807 0 328100 -514.83811 -514.83811 -7.286319 -4.5764316 0.83180799 -18.114333 -514.83811 0 328200 -514.83812 -514.83812 6.3517202 8.4268691 7.6049999 3.0232916 -514.83812 0 328300 -514.83812 -514.83812 0.10172933 -1.3087909 -1.053702 2.6676809 -514.83812 0 328400 -514.83812 -514.83812 0.33770252 0.6500499 -0.50699201 0.87004969 -514.83812 0 328500 -514.83812 -514.83812 0.07707088 0.11372373 0.055068923 0.062419992 -514.83812 0 328600 -514.83812 -514.83812 0.0094524999 0.0086651785 0.013217584 0.0064747369 -514.83812 0 328700 -514.83812 -514.83812 0.00014181614 5.853375e-05 -0.00012759491 0.00049450958 -514.83812 0 328754 -514.83812 -514.83812 3.4129199e-07 1.1308792e-05 -7.102961e-06 -3.1819555e-06 -514.83812 0 Loop time of 0.913886 on 1 procs for 792 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 = -514.836690672 -514.83811861 -514.83811861 Force two-norm initial, final = 0.592002 1.23672e-08 Force max component initial, final = 0.547523 8.93294e-09 Final line search alpha, max atom move = 1 8.93294e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76096 | 0.76096 | 0.76096 | 0.0 | 83.27 Neigh | 0.048007 | 0.048007 | 0.048007 | 0.0 | 5.25 Comm | 0.026648 | 0.026648 | 0.026648 | 0.0 | 2.92 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.09 Other | | 0.0773 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 Neighbor list builds = 89 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 : 328754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328754 -514.90825 -514.90825 -203.5883 151.63404 38.760866 -801.15979 -514.90825 0 328800 -514.91016 -514.91016 -5.9896475 36.484411 19.719704 -74.173058 -514.91016 0 328900 -514.91019 -514.91019 -1.613149 -2.1605565 -4.2744696 1.595579 -514.91019 0 329000 -514.91019 -514.91019 -0.29126723 -0.61950227 -0.92207212 0.66777271 -514.91019 0 329100 -514.91019 -514.91019 0.39215758 0.39316262 0.51356643 0.2697437 -514.91019 0 329200 -514.91019 -514.91019 0.00014117648 7.7740789e-05 5.923011e-05 0.00028655853 -514.91019 0 329300 -514.91019 -514.91019 1.2981635e-07 -2.9372474e-06 6.7487371e-07 2.6518227e-06 -514.91019 0 329399 -514.91019 -514.91019 -1.565154e-09 -3.3677844e-08 2.1459829e-08 7.5225528e-09 -514.91019 0 Loop time of 0.766224 on 1 procs for 645 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 = -514.908250185 -514.910188207 -514.910188207 Force two-norm initial, final = 0.692157 3.91206e-11 Force max component initial, final = 0.632813 2.65975e-11 Final line search alpha, max atom move = 1 2.65975e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64543 | 0.64543 | 0.64543 | 0.0 | 84.24 Neigh | 0.031508 | 0.031508 | 0.031508 | 0.0 | 4.11 Comm | 0.021838 | 0.021838 | 0.021838 | 0.0 | 2.85 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.09 Other | | 0.0666 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20310 ave 20310 max 20310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20310 Ave neighs/atom = 175.086 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 : 329399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329399 -514.99479 -514.99479 -248.37394 249.20325 -35.717709 -958.60736 -514.99479 0 329400 -514.99494 -514.99494 235.40124 307.01789 224.68667 174.49917 -514.99494 0 329500 -514.9975 -514.9975 18.401012 23.77859 12.020055 19.404393 -514.9975 0 329600 -514.99752 -514.99752 -0.01360398 -0.099798391 -0.035365963 0.094352414 -514.99752 0 329700 -514.99752 -514.99752 0.3172996 0.71874331 0.041900211 0.19125529 -514.99752 0 329800 -514.99752 -514.99752 -0.088018078 -0.19322597 0.027442258 -0.098270523 -514.99752 0 329900 -514.99752 -514.99752 -0.0060926728 -0.018615754 0.02763069 -0.027292954 -514.99752 0 329960 -514.99752 -514.99752 -0.00052455674 -0.00021096518 -0.0010211654 -0.00034153961 -514.99752 0 Loop time of 0.662044 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 = -514.994787274 -514.997517552 -514.997517552 Force two-norm initial, final = 0.836268 1.35462e-06 Force max component initial, final = 0.757099 8.06409e-07 Final line search alpha, max atom move = 1 8.06409e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53344 | 0.53344 | 0.53344 | 0.0 | 80.57 Neigh | 0.053527 | 0.053527 | 0.053527 | 0.0 | 8.09 Comm | 0.01992 | 0.01992 | 0.01992 | 0.0 | 3.01 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.08 Other | | 0.05447 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 Neighbor list builds = 100 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 : 329960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329960 -515.09242 -515.09242 -295.38627 328.95363 -119.98823 -1095.1242 -515.09242 0 330000 -515.09582 -515.09582 -6.0929694 -95.522188 112.42243 -35.179152 -515.09582 0 330100 -515.0959 -515.0959 -1.2879618 -1.2838644 -0.92445541 -1.6555657 -515.0959 0 330200 -515.0959 -515.0959 -1.7209703 -0.58372757 -2.8012341 -1.7779493 -515.0959 0 330300 -515.0959 -515.0959 -0.10780339 0.17560258 -0.55011203 0.051099269 -515.0959 0 330400 -515.0959 -515.0959 -0.036022436 -0.044338097 -0.023593951 -0.040135261 -515.0959 0 330500 -515.0959 -515.0959 -0.00021212473 0.00048840203 -9.8804951e-05 -0.0010259713 -515.0959 0 330591 -515.0959 -515.0959 2.1464848e-06 5.4328751e-06 -6.1289588e-06 7.1355381e-06 -515.0959 0 Loop time of 0.687626 on 1 procs for 631 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 = -515.092418217 -515.095895841 -515.095895841 Force two-norm initial, final = 0.965013 8.72107e-09 Force max component initial, final = 0.864813 5.63545e-09 Final line search alpha, max atom move = 1 5.63545e-09 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58751 | 0.58751 | 0.58751 | 0.0 | 85.44 Neigh | 0.020956 | 0.020956 | 0.020956 | 0.0 | 3.05 Comm | 0.019279 | 0.019279 | 0.019279 | 0.0 | 2.80 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.09 Other | | 0.05915 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 330591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330591 -515.19495 -515.19495 -291.19572 467.47171 -160.44085 -1180.618 -515.19495 0 330600 -515.19819 -515.19819 221.56992 661.09187 -101.24753 104.86542 -515.19819 0 330700 -515.19884 -515.19884 -3.3062959 -16.713802 -13.213033 20.007948 -515.19884 0 330800 -515.19886 -515.19886 8.0007709 10.859121 1.3355408 11.807651 -515.19886 0 330900 -515.19886 -515.19886 0.59332209 0.27809752 0.50443835 0.99743038 -515.19886 0 331000 -515.19886 -515.19886 0.015293459 0.0098580802 0.010367994 0.025654303 -515.19886 0 331100 -515.19886 -515.19886 0.00022783099 -0.00034109332 0.00061075909 0.00041382719 -515.19886 0 331200 -515.19886 -515.19886 3.8954199e-06 -4.415012e-06 3.1285322e-06 1.2972739e-05 -515.19886 0 331300 -515.19886 -515.19886 -6.6940375e-08 -7.5386914e-09 -2.7388342e-08 -1.6589409e-07 -515.19886 0 331365 -515.19886 -515.19886 2.2503114e-08 5.4982386e-08 -1.3912924e-08 2.6439879e-08 -515.19886 0 Loop time of 0.894066 on 1 procs for 774 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 = -515.194950374 -515.198861474 -515.198861474 Force two-norm initial, final = 1.0657 5.48377e-11 Force max component initial, final = 0.932193 4.33977e-11 Final line search alpha, max atom move = 1 4.33977e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74013 | 0.74013 | 0.74013 | 0.0 | 82.78 Neigh | 0.050385 | 0.050385 | 0.050385 | 0.0 | 5.64 Comm | 0.026247 | 0.026247 | 0.026247 | 0.0 | 2.94 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.09 Other | | 0.07637 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 102 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 : 331365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331365 -515.29331 -515.29331 -246.61445 591.05865 -141.53845 -1189.3635 -515.29331 0 331400 -515.29699 -515.29699 -61.801587 55.069992 -165.71884 -74.755912 -515.29699 0 331500 -515.29721 -515.29721 -58.934429 -54.060365 -25.981768 -96.761154 -515.29721 0 331600 -515.29723 -515.29723 3.9128538 6.8273507 2.8166078 2.0946027 -515.29723 0 331700 -515.29723 -515.29723 -0.0093321204 -0.035561003 -0.013905752 0.021470393 -515.29723 0 331800 -515.29723 -515.29723 0.0012859558 -0.006539725 -0.007004421 0.017402013 -515.29723 0 331835 -515.29723 -515.29723 -0.00024303691 -0.0002676368 -0.00026520039 -0.00019627354 -515.29723 0 Loop time of 0.580303 on 1 procs for 470 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 = -515.2933094 -515.297233674 -515.297233674 Force two-norm initial, final = 1.10458 4.30073e-07 Force max component initial, final = 0.93897 2.11209e-07 Final line search alpha, max atom move = 1 2.11209e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45528 | 0.45528 | 0.45528 | 0.0 | 78.46 Neigh | 0.059385 | 0.059385 | 0.059385 | 0.0 | 10.23 Comm | 0.018155 | 0.018155 | 0.018155 | 0.0 | 3.13 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.08 Other | | 0.04689 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 331835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331835 -515.37649 -515.37649 -217.84649 591.00069 -106.17165 -1138.3685 -515.37649 0 331900 -515.38004 -515.38004 -55.854472 -57.804652 -41.556587 -68.202177 -515.38004 0 332000 -515.38012 -515.38012 10.175237 12.377666 11.813936 6.3341091 -515.38012 0 332100 -515.38013 -515.38013 -0.0026174159 0.5517689 -0.75163169 0.19201054 -515.38013 0 332200 -515.38013 -515.38013 -0.5166004 -0.55959121 -0.56894932 -0.42126068 -515.38013 0 332300 -515.38013 -515.38013 0.00027138177 0.0013146372 -0.00068315271 0.00018266083 -515.38013 0 332400 -515.38013 -515.38013 -9.6550882e-06 -1.0139468e-05 -8.1758814e-06 -1.0649916e-05 -515.38013 0 332500 -515.38013 -515.38013 2.6120625e-08 3.0278319e-08 1.4676567e-07 -9.8682119e-08 -515.38013 0 332523 -515.38013 -515.38013 8.8658643e-09 7.9683732e-09 2.7239632e-09 1.5905257e-08 -515.38013 0 Loop time of 0.881053 on 1 procs for 688 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 = -515.376491211 -515.380132457 -515.380132457 Force two-norm initial, final = 1.0609 1.50845e-11 Force max component initial, final = 0.898613 1.25582e-11 Final line search alpha, max atom move = 1 1.25582e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67012 | 0.67012 | 0.67012 | 0.0 | 76.06 Neigh | 0.11312 | 0.11312 | 0.11312 | 0.0 | 12.84 Comm | 0.028493 | 0.028493 | 0.028493 | 0.0 | 3.23 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.08 Other | | 0.06846 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 Neighbor list builds = 224 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332523 -515.43517 -515.43517 -234.57085 438.94145 -90.078519 -1052.5755 -515.43517 0 332600 -515.43832 -515.43832 20.842323 10.157295 17.764784 34.604891 -515.43832 0 332700 -515.43835 -515.43835 0.17837823 0.52806539 -0.20847517 0.21554448 -515.43835 0 332800 -515.43835 -515.43835 -0.023206845 -0.029048248 -0.023910061 -0.016662226 -515.43835 0 332900 -515.43835 -515.43835 1.1449759e-07 7.8594221e-06 -7.7999299e-06 2.8400051e-07 -515.43835 0 332985 -515.43835 -515.43835 9.7781423e-08 8.102275e-08 8.5438119e-08 1.268834e-07 -515.43835 0 Loop time of 0.56521 on 1 procs for 462 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 = -515.435174363 -515.438352364 -515.438352364 Force two-norm initial, final = 0.942937 1.70157e-10 Force max component initial, final = 0.830806 1.00169e-10 Final line search alpha, max atom move = 1 1.00169e-10 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46811 | 0.46811 | 0.46811 | 0.0 | 82.82 Neigh | 0.03164 | 0.03164 | 0.03164 | 0.0 | 5.60 Comm | 0.016452 | 0.016452 | 0.016452 | 0.0 | 2.91 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.09 Other | | 0.04841 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 332985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332985 -515.46284 -515.46284 -176.2377 300.97304 -108.87355 -720.81259 -515.46284 0 333000 -515.46415 -515.46415 127.20202 175.49861 29.120746 176.9867 -515.46415 0 333100 -515.46445 -515.46445 21.664644 20.524288 20.360585 24.109059 -515.46445 0 333200 -515.46449 -515.46449 0.28528152 -1.3752114 -1.4072502 3.6383061 -515.46449 0 333300 -515.46449 -515.46449 -4.6788549 -1.9338462 -1.9407578 -10.161961 -515.46449 0 333400 -515.4645 -515.4645 -0.13975734 0.70673031 -1.221122 0.095119712 -515.4645 0 333500 -515.4645 -515.4645 -1.1884563 -1.8090935 0.023512412 -1.7797877 -515.4645 0 333600 -515.4645 -515.4645 0.0020363032 0.013780495 -0.00082378103 -0.0068478044 -515.4645 0 333700 -515.4645 -515.4645 -7.1993717e-05 -0.001634015 -0.00059028868 0.0020083225 -515.4645 0 333714 -515.4645 -515.4645 1.0819731e-07 -0.0005211362 0.00055820421 -3.674342e-05 -515.4645 0 Loop time of 0.965951 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 = -515.462836572 -515.464499072 -515.464499072 Force two-norm initial, final = 0.651143 6.05843e-07 Force max component initial, final = 0.568871 4.40526e-07 Final line search alpha, max atom move = 1 4.40526e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73188 | 0.73188 | 0.73188 | 0.0 | 75.77 Neigh | 0.12661 | 0.12661 | 0.12661 | 0.0 | 13.11 Comm | 0.030926 | 0.030926 | 0.030926 | 0.0 | 3.20 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.08 Other | | 0.07558 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 Neighbor list builds = 233 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333714 -515.4505 -515.4505 52.261822 287.25682 -116.82412 -13.647241 -515.4505 0 333800 -515.4514 -515.4514 -6.5637297 -21.459952 -7.0645471 8.8333097 -515.4514 0 333900 -515.45142 -515.45142 9.5599147 5.0718765 5.6145096 17.993358 -515.45142 0 334000 -515.45143 -515.45143 8.2085419 11.786066 3.904609 8.9349502 -515.45143 0 334100 -515.45143 -515.45143 -0.24327562 -0.24607152 0.42900505 -0.91276038 -515.45143 0 334200 -515.45143 -515.45143 0.0040767566 0.036262215 -0.029271515 0.0052395691 -515.45143 0 334300 -515.45143 -515.45143 0.0012834109 0.0053177035 0.0027664349 -0.0042339057 -515.45143 0 334356 -515.45143 -515.45143 0.00010057382 0.00013751637 -0.00016363807 0.00032784316 -515.45143 0 Loop time of 0.810274 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 = -515.450500765 -515.451428935 -515.451428935 Force two-norm initial, final = 0.289138 7.05004e-07 Force max component initial, final = 0.226683 2.58724e-07 Final line search alpha, max atom move = 1 2.58724e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6316 | 0.6316 | 0.6316 | 0.0 | 77.95 Neigh | 0.087778 | 0.087778 | 0.087778 | 0.0 | 10.83 Comm | 0.025022 | 0.025022 | 0.025022 | 0.0 | 3.09 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.08 Other | | 0.06509 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 Neighbor list builds = 163 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334356 -515.3962 -515.3962 352.14204 289.29905 -89.706768 856.83383 -515.3962 0 334400 -515.39919 -515.39919 -51.482578 -43.626098 -46.18123 -64.640407 -515.39919 0 334500 -515.39928 -515.39928 -3.2501457 -2.874656 -1.6499528 -5.2258282 -515.39928 0 334600 -515.39929 -515.39929 0.35602395 0.44049754 0.2150417 0.41253261 -515.39929 0 334700 -515.39929 -515.39929 -0.02517884 0.23313859 0.0053727472 -0.31404785 -515.39929 0 334800 -515.39929 -515.39929 -0.026942761 -0.028413617 -0.025993495 -0.026421169 -515.39929 0 334900 -515.39929 -515.39929 -4.4401604e-05 -7.133289e-05 -1.9276356e-06 -5.9944285e-05 -515.39929 0 335000 -515.39929 -515.39929 -1.608238e-05 -1.6130486e-05 -1.4128501e-05 -1.7988154e-05 -515.39929 0 335100 -515.39929 -515.39929 9.3927395e-07 9.5921605e-07 9.4397593e-07 9.1462986e-07 -515.39929 0 335172 -515.39929 -515.39929 3.5944928e-08 3.7510898e-08 4.0401284e-08 2.9922603e-08 -515.39929 0 Loop time of 0.926318 on 1 procs for 816 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 = -515.396199094 -515.399292972 -515.399292972 Force two-norm initial, final = 0.777076 5.02129e-11 Force max component initial, final = 0.676172 3.189e-11 Final line search alpha, max atom move = 1 3.189e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77759 | 0.77759 | 0.77759 | 0.0 | 83.94 Neigh | 0.043236 | 0.043236 | 0.043236 | 0.0 | 4.67 Comm | 0.026557 | 0.026557 | 0.026557 | 0.0 | 2.87 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.09 Other | | 0.07795 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 335172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335172 -515.30987 -515.30987 479.68425 134.1074 -73.097354 1378.0427 -515.30987 0 335200 -515.31555 -515.31555 109.96699 264.76916 186.67077 -121.53894 -515.31555 0 335300 -515.31588 -515.31588 -2.556997 -3.0528632 -9.1688929 4.5507651 -515.31588 0 335400 -515.31588 -515.31588 -8.3373742 -7.0822515 -7.2244649 -10.705406 -515.31588 0 335500 -515.31589 -515.31589 -0.48688986 1.1230699 1.3760765 -3.9598161 -515.31589 0 335600 -515.31589 -515.31589 -0.016510874 -0.0096356176 -0.042576734 0.0026797298 -515.31589 0 335691 -515.31589 -515.31589 -0.14904178 -0.080728263 -0.2273183 -0.13907878 -515.31589 0 Loop time of 0.621225 on 1 procs for 519 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 = -515.309873905 -515.315887243 -515.315887243 Force two-norm initial, final = 1.17262 0.000220381 Force max component initial, final = 1.08769 0.000179468 Final line search alpha, max atom move = 1 0.000179468 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50404 | 0.50404 | 0.50404 | 0.0 | 81.14 Neigh | 0.046527 | 0.046527 | 0.046527 | 0.0 | 7.49 Comm | 0.018408 | 0.018408 | 0.018408 | 0.0 | 2.96 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.09 Other | | 0.05159 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 335691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335691 -515.20188 -515.20188 412.60487 -178.47988 -98.27799 1514.5725 -515.20188 0 335700 -515.20793 -515.20793 -65.079885 -116.4246 24.494111 -103.30916 -515.20793 0 335800 -515.20881 -515.20881 -17.862105 -66.70282 20.513759 -7.3972545 -515.20881 0 335900 -515.20882 -515.20882 0.27986866 0.39169095 0.1499149 0.29800014 -515.20882 0 336000 -515.20882 -515.20882 0.1163376 -0.0012906134 0.10265177 0.24765163 -515.20882 0 336100 -515.20882 -515.20882 2.0652534e-05 5.4446469e-05 0.00013986014 -0.00013234901 -515.20882 0 336200 -515.20882 -515.20882 1.121583e-07 2.4102315e-07 -2.3753276e-08 1.1920502e-07 -515.20882 0 336215 -515.20882 -515.20882 -5.6106935e-08 5.8776319e-08 -1.3104129e-07 -9.6055835e-08 -515.20882 0 Loop time of 0.603914 on 1 procs for 524 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 = -515.201878341 -515.208816085 -515.208816085 Force two-norm initial, final = 1.29251 1.36902e-10 Force max component initial, final = 1.19576 1.03477e-10 Final line search alpha, max atom move = 1 1.03477e-10 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49318 | 0.49318 | 0.49318 | 0.0 | 81.66 Neigh | 0.042147 | 0.042147 | 0.042147 | 0.0 | 6.98 Comm | 0.017889 | 0.017889 | 0.017889 | 0.0 | 2.96 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.08 Other | | 0.05007 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 336215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336215 -515.07732 -515.07732 265.18645 -543.77849 -169.18695 1508.5248 -515.07732 0 336300 -515.08398 -515.08398 -4.8205451 -3.5375358 -9.8557385 -1.0683611 -515.08398 0 336400 -515.084 -515.084 -1.0408263 -1.8381582 2.997821 -4.2821417 -515.084 0 336500 -515.084 -515.084 3.0306149 3.8995708 5.5209538 -0.32867982 -515.084 0 336600 -515.084 -515.084 0.12815068 -0.20453838 0.67850372 -0.089513314 -515.084 0 336700 -515.084 -515.084 0.015679002 0.028202272 0.0076800671 0.011154668 -515.084 0 336769 -515.084 -515.084 -0.0049427629 -0.0069087008 -0.0028827904 -0.0050367975 -515.084 0 Loop time of 0.619824 on 1 procs for 554 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 = -515.077321571 -515.08399834 -515.08399834 Force two-norm initial, final = 1.3546 7.21038e-06 Force max component initial, final = 1.19124 5.45787e-06 Final line search alpha, max atom move = 1 5.45787e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52016 | 0.52016 | 0.52016 | 0.0 | 83.92 Neigh | 0.02881 | 0.02881 | 0.02881 | 0.0 | 4.65 Comm | 0.017586 | 0.017586 | 0.017586 | 0.0 | 2.84 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.09 Other | | 0.05259 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 336769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336769 -514.94263 -514.94263 100.5984 -832.91516 -269.08706 1403.7974 -514.94263 0 336800 -514.94819 -514.94819 -34.917616 -22.588844 -36.967921 -45.196083 -514.94819 0 336900 -514.94839 -514.94839 -0.16244323 -0.29842079 -0.17620643 -0.012702463 -514.94839 0 337000 -514.94839 -514.94839 0.54128176 0.50199907 1.5731888 -0.45134258 -514.94839 0 337100 -514.94839 -514.94839 0.11157408 0.083082494 0.095344421 0.15629532 -514.94839 0 337200 -514.94839 -514.94839 -0.0033107932 -0.0090103754 0.0064755866 -0.0073975909 -514.94839 0 337300 -514.94839 -514.94839 1.3331999e-06 4.9372031e-06 -2.924109e-06 1.9865056e-06 -514.94839 0 337400 -514.94839 -514.94839 -1.3607483e-08 -1.4587388e-08 -1.3831082e-08 -1.2403979e-08 -514.94839 0 337437 -514.94839 -514.94839 -7.5020855e-09 -1.944823e-08 -8.9850662e-09 5.9270402e-09 -514.94839 0 Loop time of 0.75358 on 1 procs for 668 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 = -514.942630147 -514.948392013 -514.948392013 Force two-norm initial, final = 1.37708 1.7842e-11 Force max component initial, final = 1.10869 1.53658e-11 Final line search alpha, max atom move = 1 1.53658e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63117 | 0.63117 | 0.63117 | 0.0 | 83.76 Neigh | 0.036308 | 0.036308 | 0.036308 | 0.0 | 4.82 Comm | 0.021499 | 0.021499 | 0.021499 | 0.0 | 2.85 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.09 Other | | 0.06379 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 337437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337437 -514.8058 -514.8058 64.285547 -845.1521 -319.04008 1357.0488 -514.8058 0 337500 -514.811 -514.811 5.3360437 -1.4720773 13.430123 4.0500857 -514.811 0 337600 -514.81106 -514.81106 0.74391682 6.0179963 3.4120827 -7.1983285 -514.81106 0 337700 -514.81106 -514.81106 -0.0036539482 -1.2913432 0.076388661 1.2039927 -514.81106 0 337800 -514.81106 -514.81106 -0.05951625 0.25954783 -0.277293 -0.16080358 -514.81106 0 337900 -514.81106 -514.81106 -0.030138445 -0.076117186 -0.054030906 0.039732757 -514.81106 0 338000 -514.81106 -514.81106 -1.4433003e-05 -0.00010247962 -0.0001386973 0.00019787792 -514.81106 0 338012 -514.81106 -514.81106 -6.7586204e-05 -6.2769179e-05 -0.00012685247 -1.3136964e-05 -514.81106 0 Loop time of 0.651778 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 = -514.805804076 -514.811057843 -514.811057843 Force two-norm initial, final = 1.35382 1.15011e-07 Force max component initial, final = 1.07183 1.00196e-07 Final line search alpha, max atom move = 1 1.00196e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54758 | 0.54758 | 0.54758 | 0.0 | 84.01 Neigh | 0.030169 | 0.030169 | 0.030169 | 0.0 | 4.63 Comm | 0.018477 | 0.018477 | 0.018477 | 0.0 | 2.83 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.08 Other | | 0.05487 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 338012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338012 -514.67626 -514.67626 137.48522 -624.73525 -316.94435 1354.1353 -514.67626 0 338100 -514.68119 -514.68119 4.5065363 16.802512 16.806868 -20.089771 -514.68119 0 338200 -514.68122 -514.68122 -2.2865373 3.745349 -7.217914 -3.3870471 -514.68122 0 338300 -514.68122 -514.68122 -0.022466735 -0.47844661 -0.064744521 0.47579093 -514.68122 0 338400 -514.68122 -514.68122 -0.017877941 0.097959286 -0.095507813 -0.056085298 -514.68122 0 338500 -514.68122 -514.68122 -0.00031031641 0.00090051351 -0.00059315075 -0.001238312 -514.68122 0 338600 -514.68122 -514.68122 -0.00036371951 -0.00024712975 0.00049775659 -0.0013417854 -514.68122 0 338700 -514.68122 -514.68122 -4.5528591e-06 -6.287097e-06 -4.2666472e-06 -3.1048333e-06 -514.68122 0 338800 -514.68122 -514.68122 -2.0000696e-08 2.9752595e-08 -2.039759e-08 -6.9357091e-08 -514.68122 0 338841 -514.68122 -514.68122 -3.0796649e-09 -2.9441865e-09 -8.4943782e-09 2.1995699e-09 -514.68122 0 Loop time of 0.934544 on 1 procs for 829 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 = -514.676263595 -514.68122466 -514.68122466 Force two-norm initial, final = 1.27033 1.22605e-11 Force max component initial, final = 1.06958 6.71027e-12 Final line search alpha, max atom move = 1 6.71027e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78967 | 0.78967 | 0.78967 | 0.0 | 84.50 Neigh | 0.038202 | 0.038202 | 0.038202 | 0.0 | 4.09 Comm | 0.02616 | 0.02616 | 0.02616 | 0.0 | 2.80 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.09 Other | | 0.07949 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 338841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338841 -514.56233 -514.56233 211.53945 -369.36098 -295.69964 1299.6789 -514.56233 0 338900 -514.56666 -514.56666 51.610876 89.126463 13.344018 52.362147 -514.56666 0 339000 -514.56672 -514.56672 2.8565159 2.7685976 2.9183665 2.8825836 -514.56672 0 339100 -514.56672 -514.56672 -0.37646636 -1.3472393 -0.14667533 0.36451561 -514.56672 0 339200 -514.56672 -514.56672 -0.20579746 -0.18474404 -0.12849668 -0.30415166 -514.56672 0 339269 -514.56672 -514.56672 0.00022065092 -0.00024053774 0.00047931487 0.00042317563 -514.56672 0 Loop time of 0.50974 on 1 procs for 428 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 = -514.562327725 -514.566723714 -514.566723714 Force two-norm initial, final = 1.15564 9.17228e-07 Force max component initial, final = 1.02667 3.78713e-07 Final line search alpha, max atom move = 1 3.78713e-07 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41254 | 0.41254 | 0.41254 | 0.0 | 80.93 Neigh | 0.039454 | 0.039454 | 0.039454 | 0.0 | 7.74 Comm | 0.015212 | 0.015212 | 0.015212 | 0.0 | 2.98 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.08 Other | | 0.04206 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 77 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 : 339269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339269 -514.47029 -514.47029 274.11145 -159.77789 -262.9699 1245.0822 -514.47029 0 339300 -514.47389 -514.47389 29.914469 183.88413 -69.311799 -24.828924 -514.47389 0 339400 -514.47409 -514.47409 1.2434156 -0.3715804 1.2505706 2.8512564 -514.47409 0 339500 -514.47409 -514.47409 0.81727851 1.8243239 2.2622076 -1.634696 -514.47409 0 339600 -514.4741 -514.4741 0.82493157 -0.56235433 2.5662129 0.47093612 -514.4741 0 339700 -514.4741 -514.4741 0.077677397 0.053041134 0.098397235 0.081593821 -514.4741 0 339800 -514.4741 -514.4741 0.018750799 0.0089192448 0.025979387 0.021353766 -514.4741 0 339900 -514.4741 -514.4741 1.9637558e-05 7.3110929e-05 -4.6368463e-06 -9.5614089e-06 -514.4741 0 340000 -514.4741 -514.4741 6.9868331e-06 1.73747e-05 1.6222445e-05 -1.2636646e-05 -514.4741 0 340095 -514.4741 -514.4741 -2.7737648e-08 -6.119241e-08 1.4312814e-07 -1.6514868e-07 -514.4741 0 Loop time of 0.911535 on 1 procs for 826 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 = -514.470293433 -514.474095099 -514.474095099 Force two-norm initial, final = 1.0689 1.83397e-10 Force max component initial, final = 0.983699 1.30467e-10 Final line search alpha, max atom move = 1 1.30467e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77505 | 0.77505 | 0.77505 | 0.0 | 85.03 Neigh | 0.032228 | 0.032228 | 0.032228 | 0.0 | 3.54 Comm | 0.025594 | 0.025594 | 0.025594 | 0.0 | 2.81 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.09 Other | | 0.07764 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 340095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340095 -514.4054 -514.4054 264.65852 -66.88637 -241.03174 1101.8937 -514.4054 0 340100 -514.40735 -514.40735 -570.08065 -584.22661 -458.51704 -667.49831 -514.40735 0 340200 -514.40823 -514.40823 -2.0692221 0.12881762 -1.1882373 -5.1482465 -514.40823 0 340300 -514.40823 -514.40823 -0.4894474 0.29111203 -0.31368504 -1.4457692 -514.40823 0 340400 -514.40823 -514.40823 -0.27156582 0.34191058 -0.93819087 -0.21841716 -514.40823 0 340500 -514.40823 -514.40823 0.41810028 0.4737326 0.26296892 0.51759931 -514.40823 0 340600 -514.40823 -514.40823 0.00082096354 0.016565684 -0.0071186052 -0.006984188 -514.40823 0 340626 -514.40823 -514.40823 0.00061756424 -0.00063598138 0.0014516212 0.0010370529 -514.40823 0 Loop time of 0.605918 on 1 procs for 531 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 = -514.405395937 -514.408230774 -514.408230774 Force two-norm initial, final = 0.937363 1.80045e-06 Force max component initial, final = 0.870748 1.14743e-06 Final line search alpha, max atom move = 1 1.14743e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50806 | 0.50806 | 0.50806 | 0.0 | 83.85 Neigh | 0.027612 | 0.027612 | 0.027612 | 0.0 | 4.56 Comm | 0.01747 | 0.01747 | 0.01747 | 0.0 | 2.88 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.09 Other | | 0.05211 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 340626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340626 -514.36773 -514.36773 171.30451 -75.478588 -211.33223 800.72434 -514.36773 0 340700 -514.3692 -514.3692 -7.8803095 -22.912012 -12.295337 11.56642 -514.3692 0 340800 -514.36923 -514.36923 -0.17876081 6.698411 5.6995583 -12.934252 -514.36923 0 340900 -514.36923 -514.36923 -2.4000849 -1.739874 0.86176187 -6.3221425 -514.36923 0 341000 -514.36923 -514.36923 -0.029862179 -0.091176123 -0.05395861 0.055548198 -514.36923 0 341100 -514.36923 -514.36923 -0.0006206109 -0.0045321794 -0.0018640726 0.0045344193 -514.36923 0 341164 -514.36923 -514.36923 -6.513744e-06 -1.5110771e-05 2.7310839e-05 -3.17413e-05 -514.36923 0 Loop time of 0.660992 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 = -514.367734954 -514.369229757 -514.369229757 Force two-norm initial, final = 0.687628 1.71168e-07 Force max component initial, final = 0.632881 4.50192e-08 Final line search alpha, max atom move = 1 4.50192e-08 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50424 | 0.50424 | 0.50424 | 0.0 | 76.28 Neigh | 0.083506 | 0.083506 | 0.083506 | 0.0 | 12.63 Comm | 0.021386 | 0.021386 | 0.021386 | 0.0 | 3.24 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.09 Other | | 0.0512 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 165 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341164 -514.35117 -514.35117 54.753227 -99.304745 -133.07448 396.6389 -514.35117 0 341200 -514.35154 -514.35154 5.4028072 -39.401191 42.635008 12.974604 -514.35154 0 341300 -514.35156 -514.35156 1.0318205 1.0895849 1.1375617 0.86831484 -514.35156 0 341400 -514.35156 -514.35156 -0.1164866 -0.25210864 0.063847545 -0.1611987 -514.35156 0 341500 -514.35156 -514.35156 0.026961586 -0.42981495 0.13901137 0.37168834 -514.35156 0 341600 -514.35156 -514.35156 0.0023371344 0.0042022633 0.0029812883 -0.00017214839 -514.35156 0 341700 -514.35156 -514.35156 6.0622904e-07 -3.0109275e-06 3.7428463e-06 1.0867684e-06 -514.35156 0 341800 -514.35156 -514.35156 -7.6332427e-09 -1.0993948e-07 1.8125291e-08 6.8914461e-08 -514.35156 0 341900 -514.35156 -514.35156 -5.849364e-08 -1.3952658e-07 -5.1355266e-08 1.5400929e-08 -514.35156 0 341933 -514.35156 -514.35156 2.7082621e-08 4.0367448e-08 5.1502497e-08 -1.0622084e-08 -514.35156 0 Loop time of 0.878711 on 1 procs for 769 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 = -514.35116944 -514.351564164 -514.351564164 Force two-norm initial, final = 0.354785 5.26108e-11 Force max component initial, final = 0.313538 4.07153e-11 Final line search alpha, max atom move = 1 4.07153e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7494 | 0.7494 | 0.7494 | 0.0 | 85.28 Neigh | 0.025683 | 0.025683 | 0.025683 | 0.0 | 2.92 Comm | 0.024632 | 0.024632 | 0.024632 | 0.0 | 2.80 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.09 Other | | 0.07798 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 341933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341933 -514.35045 -514.35045 27.726651 -8.7627788 -7.3555567 99.298288 -514.35045 0 342000 -514.35051 -514.35051 -1.1079416 -1.2479836 -1.3373599 -0.7384814 -514.35051 0 342100 -514.35051 -514.35051 0.90231765 4.5799267 -0.70739988 -1.1655739 -514.35051 0 342200 -514.35051 -514.35051 -0.0778225 0.093932828 -0.13423105 -0.19316928 -514.35051 0 342300 -514.35051 -514.35051 -0.0055970666 -0.0089198406 -0.0086875799 0.00081622071 -514.35051 0 342400 -514.35051 -514.35051 -4.6205078e-08 1.6790758e-07 -3.0722333e-07 7.0051629e-10 -514.35051 0 342435 -514.35051 -514.35051 4.4348198e-08 2.6986525e-08 5.9212955e-08 4.6845112e-08 -514.35051 0 Loop time of 0.58518 on 1 procs for 502 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 = -514.350447587 -514.350514588 -514.350514588 Force two-norm initial, final = 0.0881072 7.17761e-11 Force max component initial, final = 0.0784974 4.681e-11 Final line search alpha, max atom move = 1 4.681e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50717 | 0.50717 | 0.50717 | 0.0 | 86.67 Neigh | 0.0079575 | 0.0079575 | 0.0079575 | 0.0 | 1.36 Comm | 0.016176 | 0.016176 | 0.016176 | 0.0 | 2.76 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.10 Other | | 0.05322 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 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 : 342435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342435 -514.36587 -514.36587 5.8963763 100.20508 116.38542 -198.90137 -514.36587 0 342500 -514.36608 -514.36608 -14.385873 -10.367194 -16.519945 -16.270479 -514.36608 0 342600 -514.36608 -514.36608 -3.2650058 -2.4781962 -0.48595545 -6.8308657 -514.36608 0 342700 -514.36608 -514.36608 -0.2569397 0.12256929 -0.42895552 -0.46443286 -514.36608 0 342800 -514.36608 -514.36608 0.071100712 0.083531845 0.23858868 -0.10881839 -514.36608 0 342900 -514.36608 -514.36608 0.022142469 0.030124991 0.013318364 0.022984052 -514.36608 0 342982 -514.36608 -514.36608 0.0010508557 -0.0037914025 0.004368707 0.0025752626 -514.36608 0 Loop time of 0.599893 on 1 procs for 547 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 = -514.365866617 -514.36608404 -514.36608404 Force two-norm initial, final = 0.212919 6.61991e-06 Force max component initial, final = 0.157238 3.45347e-06 Final line search alpha, max atom move = 1 3.45347e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51414 | 0.51414 | 0.51414 | 0.0 | 85.71 Neigh | 0.015208 | 0.015208 | 0.015208 | 0.0 | 2.54 Comm | 0.017305 | 0.017305 | 0.017305 | 0.0 | 2.88 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.09 Other | | 0.05261 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 342982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342982 -514.40164 -514.40164 -86.597618 115.67656 193.2342 -568.70362 -514.40164 0 343000 -514.40249 -514.40249 121.17976 85.556536 110.62396 167.35878 -514.40249 0 343100 -514.40268 -514.40268 2.8716877 2.9470591 4.1439364 1.5240676 -514.40268 0 343200 -514.40268 -514.40268 0.66325168 0.51972984 0.7648653 0.70515991 -514.40268 0 343300 -514.40268 -514.40268 -0.055604146 0.0063653247 0.067125106 -0.24030287 -514.40268 0 343400 -514.40268 -514.40268 4.6866073e-05 -1.9307305e-06 0.00013565359 6.875354e-06 -514.40268 0 343500 -514.40268 -514.40268 -9.3062753e-07 -1.5522918e-06 -1.1196811e-07 -1.1276227e-06 -514.40268 0 343562 -514.40268 -514.40268 5.1901769e-09 2.2201366e-08 1.7532266e-08 -2.4163101e-08 -514.40268 0 Loop time of 0.596266 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 = -514.401642312 -514.402684691 -514.402684691 Force two-norm initial, final = 0.510907 7.05213e-11 Force max component initial, final = 0.449574 1.91027e-11 Final line search alpha, max atom move = 1 1.91027e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50904 | 0.50904 | 0.50904 | 0.0 | 85.37 Neigh | 0.019543 | 0.019543 | 0.019543 | 0.0 | 3.28 Comm | 0.016633 | 0.016633 | 0.016633 | 0.0 | 2.79 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.09 Other | | 0.05036 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 343562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343562 -514.46336 -514.46336 -217.1238 67.567405 215.5523 -934.4911 -514.46336 0 343600 -514.46562 -514.46562 37.78846 35.751293 19.541565 58.072522 -514.46562 0 343700 -514.46572 -514.46572 5.5613918 4.2993538 8.872062 3.5127596 -514.46572 0 343800 -514.46572 -514.46572 -1.0312213 -0.98983175 -0.39148681 -1.7123452 -514.46572 0 343900 -514.46572 -514.46572 0.052009989 0.089072353 0.048611589 0.018346025 -514.46572 0 344000 -514.46572 -514.46572 1.1236906e-05 0.00015309228 -9.75092e-05 -2.1872365e-05 -514.46572 0 344100 -514.46572 -514.46572 -2.8094155e-08 -1.1478873e-06 -2.7475424e-07 1.3383591e-06 -514.46572 0 344172 -514.46572 -514.46572 4.3324106e-08 3.0538982e-08 4.2422197e-08 5.7011138e-08 -514.46572 0 Loop time of 0.691416 on 1 procs for 610 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 = -514.46335712 -514.465721869 -514.465721869 Force two-norm initial, final = 0.800151 7.74616e-11 Force max component initial, final = 0.738673 4.50672e-11 Final line search alpha, max atom move = 1 4.50672e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54259 | 0.54259 | 0.54259 | 0.0 | 78.48 Neigh | 0.071298 | 0.071298 | 0.071298 | 0.0 | 10.31 Comm | 0.021615 | 0.021615 | 0.021615 | 0.0 | 3.13 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.08 Other | | 0.05522 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 145 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344172 -514.55228 -514.55228 -260.29428 116.01394 233.57345 -1130.4702 -514.55228 0 344200 -514.55549 -514.55549 -29.211455 106.37165 -111.30938 -82.696637 -514.55549 0 344300 -514.55569 -514.55569 4.0603867 3.5532371 7.9419955 0.68592745 -514.55569 0 344400 -514.5557 -514.5557 -0.0092982512 -1.3194274 3.1667329 -1.8752003 -514.5557 0 344500 -514.5557 -514.5557 -0.40850279 -1.1794641 -1.6245475 1.5785033 -514.5557 0 344600 -514.5557 -514.5557 -0.0064912173 -0.013259074 -0.0090636827 0.002849105 -514.5557 0 344700 -514.5557 -514.5557 0.0064844657 0.004017594 0.0042440769 0.011191726 -514.5557 0 344740 -514.5557 -514.5557 -2.9419326e-05 0.00070335161 1.6736535e-05 -0.00080834613 -514.5557 0 Loop time of 0.681343 on 1 procs for 568 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 = -514.552281496 -514.555697425 -514.555697425 Force two-norm initial, final = 0.967138 9.61251e-07 Force max component initial, final = 0.893428 6.38899e-07 Final line search alpha, max atom move = 1 6.38899e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5468 | 0.5468 | 0.5468 | 0.0 | 80.25 Neigh | 0.056859 | 0.056859 | 0.056859 | 0.0 | 8.35 Comm | 0.020665 | 0.020665 | 0.020665 | 0.0 | 3.03 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.08 Other | | 0.05633 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 344740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344740 -514.66348 -514.66348 -224.47714 281.32598 265.20637 -1219.9638 -514.66348 0 344800 -514.66741 -514.66741 50.799743 61.728656 96.513039 -5.8424666 -514.66741 0 344900 -514.66751 -514.66751 -6.1021561 -14.080957 -3.1839321 -1.0415793 -514.66751 0 345000 -514.66752 -514.66752 -1.40676 1.967191 -1.2228945 -4.9645766 -514.66752 0 345100 -514.66752 -514.66752 -0.36542161 0.57658697 -3.4149287 1.7420769 -514.66752 0 345200 -514.66752 -514.66752 0.072540819 0.29258743 0.031521803 -0.10648678 -514.66752 0 345300 -514.66752 -514.66752 0.0011903364 0.0072370018 -0.00074453042 -0.0029214621 -514.66752 0 345400 -514.66752 -514.66752 7.767796e-06 5.5174387e-07 2.4880564e-05 -2.1289197e-06 -514.66752 0 345500 -514.66752 -514.66752 -1.3141303e-07 -4.0661987e-07 -4.6742369e-07 4.7980448e-07 -514.66752 0 345540 -514.66752 -514.66752 1.9168077e-08 2.0560157e-08 1.9669379e-08 1.7274694e-08 -514.66752 0 Loop time of 0.902656 on 1 procs for 800 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 = -514.663484129 -514.667517648 -514.667517648 Force two-norm initial, final = 1.06683 3.19225e-11 Force max component initial, final = 0.96397 1.6242e-11 Final line search alpha, max atom move = 1 1.6242e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74191 | 0.74191 | 0.74191 | 0.0 | 82.19 Neigh | 0.057758 | 0.057758 | 0.057758 | 0.0 | 6.40 Comm | 0.026527 | 0.026527 | 0.026527 | 0.0 | 2.94 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.08 Other | | 0.07551 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 Neighbor list builds = 111 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 : 345540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345540 -514.7898 -514.7898 -152.35747 522.44802 299.20244 -1278.7229 -514.7898 0 345600 -514.7942 -514.7942 -24.202961 7.0523931 41.677641 -121.33892 -514.7942 0 345700 -514.79432 -514.79432 15.585283 13.519683 13.577336 19.65883 -514.79432 0 345800 -514.79435 -514.79435 -2.7167189 -9.6703373 -9.3761968 10.896377 -514.79435 0 345900 -514.79435 -514.79435 -0.28593423 -0.68975676 0.47191242 -0.63995836 -514.79435 0 346000 -514.79435 -514.79435 -0.097983617 0.023258551 -0.25749209 -0.059717309 -514.79435 0 346100 -514.79435 -514.79435 0.012569691 0.076203053 -0.052910545 0.014416565 -514.79435 0 346200 -514.79435 -514.79435 0.070602146 0.21335788 0.015206008 -0.016757451 -514.79435 0 346300 -514.79435 -514.79435 -0.022613662 -0.032491908 -0.0095940411 -0.025755036 -514.79435 0 346365 -514.79435 -514.79435 2.9425826e-06 -2.0676506e-05 -9.6980937e-06 3.9202348e-05 -514.79435 0 Loop time of 1.03154 on 1 procs for 825 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 = -514.789803119 -514.794353338 -514.794353338 Force two-norm initial, final = 1.17383 1.07077e-07 Force max component initial, final = 1.01024 3.09785e-08 Final line search alpha, max atom move = 1 3.09785e-08 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77586 | 0.77586 | 0.77586 | 0.0 | 75.21 Neigh | 0.1404 | 0.1404 | 0.1404 | 0.0 | 13.61 Comm | 0.034024 | 0.034024 | 0.034024 | 0.0 | 3.30 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.08 Other | | 0.08024 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 274 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346365 -514.92417 -514.92417 -103.65618 731.1925 305.86778 -1348.0288 -514.92417 0 346400 -514.92903 -514.92903 -24.273309 -21.497063 -65.423819 14.100955 -514.92903 0 346500 -514.92923 -514.92923 0.25750475 0.92457086 -2.1906417 2.0385851 -514.92923 0 346600 -514.92923 -514.92923 -0.30957833 -2.143987 1.5666197 -0.3513677 -514.92923 0 346700 -514.92923 -514.92923 -0.065876762 -0.3198281 0.24219553 -0.11999772 -514.92923 0 346800 -514.92923 -514.92923 0.00050725367 0.037443877 -0.0046980644 -0.031224052 -514.92923 0 346831 -514.92923 -514.92923 0.00028781058 0.00054570884 -0.0001548164 0.00047253931 -514.92923 0 Loop time of 0.524152 on 1 procs for 466 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 = -514.924174073 -514.929229517 -514.929229517 Force two-norm initial, final = 1.29098 2.03858e-06 Force max component initial, final = 1.06489 5.41303e-07 Final line search alpha, max atom move = 1 5.41303e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43687 | 0.43687 | 0.43687 | 0.0 | 83.35 Neigh | 0.02644 | 0.02644 | 0.02644 | 0.0 | 5.04 Comm | 0.015247 | 0.015247 | 0.015247 | 0.0 | 2.91 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.08 Other | | 0.04505 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 346831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346831 -515.05867 -515.05867 -142.19375 754.21973 253.18998 -1433.991 -515.05867 0 346900 -515.06428 -515.06428 -65.855 93.625841 -120.16667 -171.02417 -515.06428 0 347000 -515.06438 -515.06438 1.0061237 -7.6589609 4.9695999 5.7077322 -515.06438 0 347100 -515.06438 -515.06438 0.067283072 0.19583507 -0.15144196 0.1574561 -515.06438 0 347200 -515.06438 -515.06438 0.011367477 -0.056381255 0.021700451 0.068783235 -515.06438 0 347300 -515.06438 -515.06438 3.4748507e-05 -0.00030098293 -0.00010641647 0.00051164493 -515.06438 0 347400 -515.06438 -515.06438 5.5275849e-07 -9.1654532e-07 2.6762422e-06 -1.0142146e-07 -515.06438 0 347422 -515.06438 -515.06438 7.2328383e-08 -7.34198e-07 1.1809356e-06 -2.2975242e-07 -515.06438 0 Loop time of 0.671036 on 1 procs for 591 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 = -515.058674866 -515.06437912 -515.06437912 Force two-norm initial, final = 1.35181 1.11791e-09 Force max component initial, final = 1.13273 9.32767e-10 Final line search alpha, max atom move = 1 9.32767e-10 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55444 | 0.55444 | 0.55444 | 0.0 | 82.62 Neigh | 0.038524 | 0.038524 | 0.038524 | 0.0 | 5.74 Comm | 0.019819 | 0.019819 | 0.019819 | 0.0 | 2.95 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.05 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.09 Other | | 0.05729 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 347422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347422 -515.18553 -515.18553 -299.01217 534.45328 132.73264 -1564.2224 -515.18553 0 347500 -515.19231 -515.19231 0.76654003 53.906951 -12.468617 -39.138714 -515.19231 0 347600 -515.19235 -515.19235 -10.896904 -13.059674 -4.3346117 -15.296427 -515.19235 0 347700 -515.19236 -515.19236 2.3135397 -0.27782323 1.051355 6.1670874 -515.19236 0 347800 -515.19236 -515.19236 2.3411871 2.0621543 2.7282489 2.233158 -515.19236 0 347900 -515.19236 -515.19236 0.048511847 0.052461965 0.057056702 0.036016874 -515.19236 0 348000 -515.19236 -515.19236 0.00028106008 0.00026041303 0.00025984617 0.00032292105 -515.19236 0 348100 -515.19236 -515.19236 3.4781824e-05 5.566375e-06 2.432446e-06 9.6346651e-05 -515.19236 0 348121 -515.19236 -515.19236 -4.0696638e-06 5.8526704e-05 -5.1579457e-05 -1.9156239e-05 -515.19236 0 Loop time of 0.789043 on 1 procs for 699 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 = -515.185532093 -515.192359308 -515.192359308 Force two-norm initial, final = 1.37133 6.37029e-08 Force max component initial, final = 1.23551 4.62061e-08 Final line search alpha, max atom move = 1 4.62061e-08 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64979 | 0.64979 | 0.64979 | 0.0 | 82.35 Neigh | 0.048696 | 0.048696 | 0.048696 | 0.0 | 6.17 Comm | 0.023077 | 0.023077 | 0.023077 | 0.0 | 2.92 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.09 Other | | 0.06661 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 348121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348121 -515.30049 -515.30049 -492.77948 209.90948 -8.115195 -1680.1327 -515.30049 0 348200 -515.30822 -515.30822 -9.9836412 -67.513122 27.161173 10.401025 -515.30822 0 348300 -515.30826 -515.30826 3.4859626 6.2920586 8.50138 -4.3355507 -515.30826 0 348400 -515.30826 -515.30826 0.13334524 -0.088903418 0.53563031 -0.046691187 -515.30826 0 348500 -515.30826 -515.30826 -0.050645674 0.010851132 -0.10054928 -0.062238876 -515.30826 0 348600 -515.30826 -515.30826 -1.7784235e-05 -9.5738352e-05 6.1442173e-05 -1.9056527e-05 -515.30826 0 348700 -515.30826 -515.30826 -9.8969336e-09 -5.1748271e-08 -7.3842663e-08 9.5900133e-08 -515.30826 0 Loop time of 0.648408 on 1 procs for 579 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 = -515.300490422 -515.308261161 -515.308261161 Force two-norm initial, final = 1.4015 1.88748e-10 Force max component initial, final = 1.32683 7.57468e-11 Final line search alpha, max atom move = 1 7.57468e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53358 | 0.53358 | 0.53358 | 0.0 | 82.29 Neigh | 0.040654 | 0.040654 | 0.040654 | 0.0 | 6.27 Comm | 0.019049 | 0.019049 | 0.019049 | 0.0 | 2.94 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.09 Other | | 0.05444 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 348700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348700 -515.39933 -515.39933 -598.75812 -63.151887 -92.150634 -1640.9718 -515.39933 0 348800 -515.40672 -515.40672 9.124911 -8.6200346 -14.371533 50.366301 -515.40672 0 348900 -515.40675 -515.40675 -19.554719 -26.822955 -28.747758 -3.0934446 -515.40675 0 349000 -515.40675 -515.40675 -6.3127722 -2.7985825 -2.4338772 -13.705857 -515.40675 0 349100 -515.40675 -515.40675 3.6151976 8.2904569 2.2986442 0.2564915 -515.40675 0 349200 -515.40676 -515.40676 0.010739805 0.014041244 -0.0013430492 0.019521221 -515.40676 0 349300 -515.40676 -515.40676 0.005873867 -0.0064261128 0.015864305 0.0081834082 -515.40676 0 349400 -515.40676 -515.40676 1.4657623e-05 6.6731196e-06 1.471239e-05 2.258736e-05 -515.40676 0 349450 -515.40676 -515.40676 -8.3676623e-07 -9.0812824e-06 5.079269e-06 1.4917147e-06 -515.40676 0 Loop time of 0.912861 on 1 procs for 750 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 = -515.39932576 -515.406755179 -515.406755179 Force two-norm initial, final = 1.3597 8.7619e-09 Force max component initial, final = 1.29553 7.1661e-09 Final line search alpha, max atom move = 1 7.1661e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69034 | 0.69034 | 0.69034 | 0.0 | 75.62 Neigh | 0.1217 | 0.1217 | 0.1217 | 0.0 | 13.33 Comm | 0.029777 | 0.029777 | 0.029777 | 0.0 | 3.26 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.08 Other | | 0.07016 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 261 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349450 -515.47335 -515.47335 -510.56069 -201.45954 -94.955304 -1235.2672 -515.47335 0 349500 -515.47755 -515.47755 -29.17788 -110.4358 21.537956 1.3642033 -515.47755 0 349600 -515.47773 -515.47773 -15.833456 -23.47998 -17.205543 -6.8148446 -515.47773 0 349700 -515.47775 -515.47775 -4.9770931 -5.9784999 -6.1111871 -2.8415923 -515.47775 0 349800 -515.47777 -515.47777 -2.5840811 13.111109 -13.754039 -7.1093127 -515.47777 0 349900 -515.47777 -515.47777 -0.073399636 -0.12531602 -0.033412953 -0.06146994 -515.47777 0 350000 -515.47777 -515.47777 -0.081818699 -0.060578983 -0.11346257 -0.07141455 -515.47777 0 350087 -515.47777 -515.47777 0.053022102 -0.015652868 0.096272158 0.078447014 -515.47777 0 Loop time of 0.863847 on 1 procs for 637 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 = -515.473352321 -515.477767798 -515.477767798 Force two-norm initial, final = 1.03748 0.000140691 Force max component initial, final = 0.974892 7.59597e-05 Final line search alpha, max atom move = 1 7.59597e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60402 | 0.60402 | 0.60402 | 0.0 | 69.92 Neigh | 0.16412 | 0.16412 | 0.16412 | 0.0 | 19.00 Comm | 0.031018 | 0.031018 | 0.031018 | 0.0 | 3.59 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.08 Other | | 0.06388 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 333 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350087 -515.50748 -515.50748 -226.93147 -221.32569 -31.16275 -428.30597 -515.50748 0 350100 -515.50858 -515.50858 40.170022 -105.18394 161.39126 64.302747 -515.50858 0 350200 -515.50877 -515.50877 9.2740278 5.7030527 11.342551 10.77648 -515.50877 0 350300 -515.50879 -515.50879 -0.27399116 -1.7904713 0.14368553 0.82481231 -515.50879 0 350400 -515.50879 -515.50879 0.31242954 0.37377722 0.24791844 0.31559294 -515.50879 0 350500 -515.50879 -515.50879 -0.00091785419 0.00083482233 -0.011328939 0.0077405539 -515.50879 0 350600 -515.50879 -515.50879 0.0010514846 0.003485892 0.0026048721 -0.0029363103 -515.50879 0 350700 -515.50879 -515.50879 8.6189288e-06 -6.194951e-05 6.4324113e-05 2.3482184e-05 -515.50879 0 350800 -515.50879 -515.50879 4.2248293e-08 5.2577055e-07 -7.9498454e-07 3.9595887e-07 -515.50879 0 350865 -515.50879 -515.50879 -9.001574e-08 -5.5827073e-08 -1.3101356e-07 -8.3206586e-08 -515.50879 0 Loop time of 0.840633 on 1 procs for 778 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 = -515.507477624 -515.508791748 -515.508791748 Force two-norm initial, final = 0.420302 1.30408e-10 Force max component initial, final = 0.337931 1.03355e-10 Final line search alpha, max atom move = 1 1.03355e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7122 | 0.7122 | 0.7122 | 0.0 | 84.72 Neigh | 0.029553 | 0.029553 | 0.029553 | 0.0 | 3.52 Comm | 0.024223 | 0.024223 | 0.024223 | 0.0 | 2.88 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.10 Other | | 0.07368 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 350865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350865 -515.49326 -515.49326 133.86688 -203.34716 48.779354 556.16846 -515.49326 0 350900 -515.4948 -515.4948 -6.6855363 -23.987213 -65.364274 69.294878 -515.4948 0 351000 -515.49485 -515.49485 -0.28332749 1.1707632 2.0829387 -4.1036844 -515.49485 0 351100 -515.49485 -515.49485 0.33965682 0.67588834 -1.2198442 1.5629263 -515.49485 0 351200 -515.49485 -515.49485 0.02604341 0.18515153 0.0085694633 -0.11559076 -515.49485 0 351300 -515.49485 -515.49485 0.0054082314 0.00093889051 0.0053843375 0.0099014662 -515.49485 0 351400 -515.49485 -515.49485 0.0012278713 0.0016915134 0.00077727788 0.0012148227 -515.49485 0 351442 -515.49485 -515.49485 0.00018551144 9.2710113e-05 0.00016208255 0.00030174166 -515.49485 0 Loop time of 0.649471 on 1 procs for 577 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 = -515.493264702 -515.4948534 -515.4948534 Force two-norm initial, final = 0.517991 3.17519e-07 Force max component initial, final = 0.438763 2.38025e-07 Final line search alpha, max atom move = 1 2.38025e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54601 | 0.54601 | 0.54601 | 0.0 | 84.07 Neigh | 0.025867 | 0.025867 | 0.025867 | 0.0 | 3.98 Comm | 0.019161 | 0.019161 | 0.019161 | 0.0 | 2.95 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.09 Other | | 0.05772 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 49 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 : 351442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351442 -515.43887 -515.43887 293.07151 -350.61525 96.193968 1133.6358 -515.43887 0 351500 -515.44223 -515.44223 0.68889709 -4.3844108 3.1131422 3.3379598 -515.44223 0 351600 -515.44225 -515.44225 -0.51430156 -1.1592324 -2.829381 2.4457088 -515.44225 0 351700 -515.44225 -515.44225 -0.53990045 -0.34948937 0.31826752 -1.5884795 -515.44225 0 351800 -515.44225 -515.44225 -0.70057169 -0.3109699 0.20276466 -1.9935098 -515.44225 0 351900 -515.44225 -515.44225 -0.10288432 -0.18505186 -0.16820391 0.044602822 -515.44225 0 352000 -515.44225 -515.44225 -0.0025781459 0.0011142647 -0.0046040773 -0.004244625 -515.44225 0 352100 -515.44225 -515.44225 -0.00025351402 -0.00039141633 -0.00035033784 -1.8787897e-05 -515.44225 0 352200 -515.44225 -515.44225 -5.2872872e-07 1.0958586e-05 1.0248535e-05 -2.2793308e-05 -515.44225 0 352275 -515.44225 -515.44225 -1.5870523e-08 -2.2343996e-08 -9.2656717e-09 -1.6001902e-08 -515.44225 0 Loop time of 0.863331 on 1 procs for 833 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 = -515.438868695 -515.442251739 -515.442251739 Force two-norm initial, final = 0.993686 2.83131e-11 Force max component initial, final = 0.894374 1.7634e-11 Final line search alpha, max atom move = 1 1.7634e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73899 | 0.73899 | 0.73899 | 0.0 | 85.60 Neigh | 0.022899 | 0.022899 | 0.022899 | 0.0 | 2.65 Comm | 0.024837 | 0.024837 | 0.024837 | 0.0 | 2.88 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.09 Other | | 0.07565 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 352275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352275 -515.35577 -515.35577 279.78354 -585.20063 138.76287 1285.7884 -515.35577 0 352300 -515.35965 -515.35965 22.726057 5.0926928 44.997393 18.088085 -515.35965 0 352400 -515.35989 -515.35989 -2.0757146 -5.676064 -7.6267924 7.0757127 -515.35989 0 352500 -515.3599 -515.3599 -3.8720909 2.677061 2.9540555 -17.247389 -515.3599 0 352600 -515.35991 -515.35991 -0.33371082 -3.2289342 -3.2979878 5.5257895 -515.35991 0 352700 -515.35991 -515.35991 0.29428818 -0.057850342 0.27010249 0.67061239 -515.35991 0 352800 -515.35991 -515.35991 0.028280018 -0.0091996246 0.075718293 0.018321387 -515.35991 0 Loop time of 0.636813 on 1 procs for 525 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 = -515.355769442 -515.359905593 -515.359905593 Force two-norm initial, final = 1.17796 7.02862e-05 Force max component initial, final = 1.01453 5.97439e-05 Final line search alpha, max atom move = 1 5.97439e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47157 | 0.47157 | 0.47157 | 0.0 | 74.05 Neigh | 0.094351 | 0.094351 | 0.094351 | 0.0 | 14.82 Comm | 0.021688 | 0.021688 | 0.021688 | 0.0 | 3.41 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.08 Other | | 0.04859 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 Neighbor list builds = 192 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352800 -515.25314 -515.25314 281.72503 -679.79141 186.87179 1338.0947 -515.25314 0 352900 -515.25757 -515.25757 -41.784781 -35.825125 -43.845173 -45.684044 -515.25757 0 353000 -515.25758 -515.25758 -0.026584048 0.69177393 -0.22512403 -0.54640204 -515.25758 0 353100 -515.25758 -515.25758 0.0051697716 0.086207582 0.024014139 -0.094712407 -515.25758 0 353200 -515.25758 -515.25758 -0.0053022428 -0.0051275746 -0.003354201 -0.0074249527 -515.25758 0 353300 -515.25758 -515.25758 -6.2393631e-06 -5.4360742e-06 -6.5711883e-06 -6.710827e-06 -515.25758 0 353372 -515.25758 -515.25758 -1.046858e-08 9.3161903e-08 -1.0956165e-07 -1.5005988e-08 -515.25758 0 Loop time of 0.627613 on 1 procs for 572 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 = -515.2531436 -515.257579235 -515.257579235 Force two-norm initial, final = 1.25392 1.70218e-10 Force max component initial, final = 1.0559 8.64538e-11 Final line search alpha, max atom move = 1 8.64538e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52304 | 0.52304 | 0.52304 | 0.0 | 83.34 Neigh | 0.030337 | 0.030337 | 0.030337 | 0.0 | 4.83 Comm | 0.01855 | 0.01855 | 0.01855 | 0.0 | 2.96 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.09 Other | | 0.05503 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 61 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 : 353372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353372 -515.16079 -515.16079 357.49246 -0.37871205 -62.53348 1135.3896 -515.16079 0 353400 -515.1638 -515.1638 -18.653752 -27.289905 -7.2573356 -21.414014 -515.1638 0 353500 -515.16394 -515.16394 2.8615529 -4.5943033 5.550599 7.628363 -515.16394 0 353600 -515.16394 -515.16394 -2.1336135 -3.0881184 -2.1278972 -1.1848249 -515.16394 0 353700 -515.16394 -515.16394 0.1094765 -0.084045684 -0.19206992 0.60454511 -515.16394 0 353800 -515.16394 -515.16394 0.071674532 0.092168016 0.056017832 0.066837749 -515.16394 0 353900 -515.16394 -515.16394 0.064027145 0.025257081 0.15983902 0.0069853387 -515.16394 0 353997 -515.16394 -515.16394 0.0036370391 0.025161394 0.026043333 -0.04029361 -515.16394 0 Loop time of 0.682876 on 1 procs for 625 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 = -515.160789203 -515.163944118 -515.163944118 Force two-norm initial, final = 0.955225 4.3812e-05 Force max component initial, final = 0.896033 3.17968e-05 Final line search alpha, max atom move = 1 3.17968e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5747 | 0.5747 | 0.5747 | 0.0 | 84.16 Neigh | 0.027129 | 0.027129 | 0.027129 | 0.0 | 3.97 Comm | 0.020041 | 0.020041 | 0.020041 | 0.0 | 2.93 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.09 Other | | 0.06025 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 353997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353997 -515.04192 -515.04192 274.2662 -617.76127 77.900982 1362.6589 -515.04192 0 354000 -515.04333 -515.04333 -15.792009 -12.961939 -1303.7219 1269.3078 -515.04333 0 354100 -515.04657 -515.04657 3.7096214 4.6885258 2.6274186 3.8129197 -515.04657 0 354200 -515.04658 -515.04658 -1.8204142 -2.046336 -2.2279072 -1.1869994 -515.04658 0 354300 -515.04658 -515.04658 -0.026665276 -0.064705383 0.076911608 -0.092202053 -515.04658 0 354400 -515.04658 -515.04658 -3.787556e-06 -6.5707167e-06 -3.4558364e-06 -1.3361148e-06 -515.04658 0 354486 -515.04658 -515.04658 1.7651819e-09 -5.5246779e-08 -3.6362512e-09 6.4178576e-08 -515.04658 0 Loop time of 0.559939 on 1 procs for 489 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 = -515.041923072 -515.046577588 -515.046577588 Force two-norm initial, final = 1.24862 7.47757e-11 Force max component initial, final = 1.07556 5.06474e-11 Final line search alpha, max atom move = 1 5.06474e-11 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45989 | 0.45989 | 0.45989 | 0.0 | 82.13 Neigh | 0.034384 | 0.034384 | 0.034384 | 0.0 | 6.14 Comm | 0.016713 | 0.016713 | 0.016713 | 0.0 | 2.98 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.09 Other | | 0.04835 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 354486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354486 -514.92851 -514.92851 313.21031 -445.31235 56.124207 1328.8191 -514.92851 0 354500 -514.93242 -514.93242 -186.21919 -254.14596 -43.503145 -261.00847 -514.93242 0 354600 -514.93282 -514.93282 -5.4907639 -13.054567 1.1971677 -4.614892 -514.93282 0 354700 -514.93283 -514.93283 1.084344 3.8682666 1.0522767 -1.6675112 -514.93283 0 354800 -514.93283 -514.93283 -1.4302156 -1.3127901 -1.8259753 -1.1518815 -514.93283 0 354900 -514.93283 -514.93283 0.15924952 -0.028586806 0.11272682 0.39360856 -514.93283 0 355000 -514.93283 -514.93283 0.12865698 0.080107416 0.26334168 0.042521841 -514.93283 0 355100 -514.93283 -514.93283 0.17069106 -0.07330524 0.0656695 0.51970893 -514.93283 0 355200 -514.93283 -514.93283 -0.033263499 -0.016765484 0.0067081493 -0.089733162 -514.93283 0 355300 -514.93283 -514.93283 -0.00042896133 0.00061221825 9.0097069e-05 -0.0019891993 -514.93283 0 355400 -514.93283 -514.93283 -1.5504167e-06 1.3361364e-06 -4.3191737e-06 -1.6682128e-06 -514.93283 0 355491 -514.93283 -514.93283 3.9166376e-08 6.6717635e-08 4.5142432e-09 4.6267249e-08 -514.93283 0 Loop time of 1.10247 on 1 procs for 1005 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 = -514.928509708 -514.932828095 -514.932828095 Force two-norm initial, final = 1.17276 1.03414e-10 Force max component initial, final = 1.04897 5.26842e-11 Final line search alpha, max atom move = 1 5.26842e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93021 | 0.93021 | 0.93021 | 0.0 | 84.37 Neigh | 0.042947 | 0.042947 | 0.042947 | 0.0 | 3.90 Comm | 0.031809 | 0.031809 | 0.031809 | 0.0 | 2.89 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.09 Other | | 0.09632 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 355491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355491 -514.82719 -514.82719 309.73978 -331.17628 -17.748356 1278.144 -514.82719 0 355500 -514.83033 -514.83033 -324.66147 -420.78292 -94.881247 -458.32025 -514.83033 0 355600 -514.8309 -514.8309 -15.92599 -1.5949243 -30.631696 -15.551351 -514.8309 0 355700 -514.83091 -514.83091 2.4258367 10.580908 -7.7018372 4.3984392 -514.83091 0 355800 -514.83091 -514.83091 0.022887534 0.019336489 0.01733472 0.031991394 -514.83091 0 355900 -514.83091 -514.83091 6.9758063e-06 2.3552245e-05 -1.8281082e-05 1.5656256e-05 -514.83091 0 355994 -514.83091 -514.83091 9.9508185e-08 5.0339277e-08 1.6103585e-07 8.7149432e-08 -514.83091 0 Loop time of 0.567164 on 1 procs for 503 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 = -514.827186809 -514.830912659 -514.830912659 Force two-norm initial, final = 1.09986 2.08297e-10 Force max component initial, final = 1.00912 1.27162e-10 Final line search alpha, max atom move = 1 1.27162e-10 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46359 | 0.46359 | 0.46359 | 0.0 | 81.74 Neigh | 0.038791 | 0.038791 | 0.038791 | 0.0 | 6.84 Comm | 0.016794 | 0.016794 | 0.016794 | 0.0 | 2.96 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.09 Other | | 0.04735 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 355994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355994 -514.74448 -514.74448 308.49435 -210.17779 -86.018205 1221.679 -514.74448 0 356000 -514.74668 -514.74668 15.111751 47.678001 29.218381 -31.561128 -514.74668 0 356100 -514.74755 -514.74755 -4.3601169 -21.821128 -13.63718 22.377958 -514.74755 0 356200 -514.74756 -514.74756 -0.78399154 -0.12812787 1.2656719 -3.4895187 -514.74756 0 356300 -514.74756 -514.74756 0.16158042 1.2255881 -0.46498013 -0.27586677 -514.74756 0 356400 -514.74756 -514.74756 -0.0076903022 0.098479493 -0.082758138 -0.038792261 -514.74756 0 356420 -514.74756 -514.74756 -0.0004406864 0.0072979276 0.0012650931 -0.0098850799 -514.74756 0 Loop time of 0.474357 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 = -514.744479689 -514.747558052 -514.747558052 Force two-norm initial, final = 1.02712 1.46267e-05 Force max component initial, final = 0.964694 7.8049e-06 Final line search alpha, max atom move = 1 7.8049e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38923 | 0.38923 | 0.38923 | 0.0 | 82.05 Neigh | 0.030558 | 0.030558 | 0.030558 | 0.0 | 6.44 Comm | 0.014194 | 0.014194 | 0.014194 | 0.0 | 2.99 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.09 Other | | 0.03986 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20306 ave 20306 max 20306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20306 Ave neighs/atom = 175.052 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 : 356420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356420 -514.68567 -514.68567 340.10779 3.4045485 -100.97088 1117.8897 -514.68567 0 356500 -514.68807 -514.68807 21.999268 33.313068 32.67444 0.010296311 -514.68807 0 356600 -514.68811 -514.68811 -4.5016684 -0.45654282 -8.9146986 -4.1337639 -514.68811 0 356700 -514.68811 -514.68811 0.25962683 -0.56670007 0.6677371 0.67784347 -514.68811 0 356800 -514.68811 -514.68811 0.00030318922 0.071618074 -0.079511609 0.0088031029 -514.68811 0 356900 -514.68811 -514.68811 0.00061590351 0.0026017198 -0.00166843 0.00091442071 -514.68811 0 357000 -514.68811 -514.68811 -2.3182728e-08 4.5881546e-06 -1.6606796e-06 -2.9970232e-06 -514.68811 0 357084 -514.68811 -514.68811 2.2887338e-08 1.7995371e-08 2.9496225e-08 2.1170416e-08 -514.68811 0 Loop time of 0.739036 on 1 procs for 664 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 = -514.685673879 -514.688109707 -514.688109707 Force two-norm initial, final = 0.923519 4.14108e-11 Force max component initial, final = 0.882892 2.33023e-11 Final line search alpha, max atom move = 1 2.33023e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60189 | 0.60189 | 0.60189 | 0.0 | 81.44 Neigh | 0.052076 | 0.052076 | 0.052076 | 0.0 | 7.05 Comm | 0.022282 | 0.022282 | 0.022282 | 0.0 | 3.02 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.09 Other | | 0.06202 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20246 ave 20246 max 20246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20246 Ave neighs/atom = 174.534 Neighbor list builds = 108 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357084 -514.65355 -514.65355 309.2104 141.89529 -77.082915 862.81883 -514.65355 0 357100 -514.65482 -514.65482 32.674276 29.737789 31.182901 37.102139 -514.65482 0 357200 -514.65507 -514.65507 13.4111 11.698618 16.855453 11.679228 -514.65507 0 357300 -514.65508 -514.65508 -0.51497736 -0.77601272 -0.044533727 -0.72438563 -514.65508 0 357400 -514.65508 -514.65508 0.13180674 0.56324966 0.074457758 -0.24228721 -514.65508 0 357500 -514.65508 -514.65508 -0.0052914565 -0.012634829 -0.011336284 0.0080967433 -514.65508 0 357600 -514.65508 -514.65508 -0.00012264299 -0.00015875988 0.00030954366 -0.00051871275 -514.65508 0 357700 -514.65508 -514.65508 -4.3323867e-06 1.5505177e-06 -3.1333914e-05 1.6786236e-05 -514.65508 0 357776 -514.65508 -514.65508 -9.3186062e-06 -9.6370538e-06 -2.7706488e-06 -1.5548116e-05 -514.65508 0 Loop time of 0.740702 on 1 procs for 692 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 = -514.653552769 -514.65507743 -514.65507743 Force two-norm initial, final = 0.720533 1.47084e-08 Force max component initial, final = 0.681581 1.22821e-08 Final line search alpha, max atom move = 1 1.22821e-08 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62606 | 0.62606 | 0.62606 | 0.0 | 84.52 Neigh | 0.028076 | 0.028076 | 0.028076 | 0.0 | 3.79 Comm | 0.02139 | 0.02139 | 0.02139 | 0.0 | 2.89 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.09 Other | | 0.06436 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 357776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357776 -514.64531 -514.64531 149.99246 77.812333 -25.002096 397.16715 -514.64531 0 357800 -514.64577 -514.64577 72.71357 116.85552 49.371326 51.913869 -514.64577 0 357900 -514.64584 -514.64584 2.9234587 -5.637838 3.5586113 10.849603 -514.64584 0 358000 -514.64584 -514.64584 -1.8923362 -1.8279273 -1.4365171 -2.4125642 -514.64584 0 358100 -514.64584 -514.64584 0.3493342 0.26397329 0.1821985 0.60183081 -514.64584 0 358200 -514.64584 -514.64584 -0.038617823 -0.06678314 -0.0028624468 -0.046207883 -514.64584 0 358300 -514.64584 -514.64584 -0.00015447569 -4.896797e-05 -0.00018002949 -0.00023442962 -514.64584 0 358330 -514.64584 -514.64584 2.0658372e-05 0.00010949539 -2.9440841e-05 -1.8079439e-05 -514.64584 0 Loop time of 0.617554 on 1 procs for 554 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 = -514.645314963 -514.645840318 -514.645840318 Force two-norm initial, final = 0.33882 1.28079e-07 Force max component initial, final = 0.3138 8.65168e-08 Final line search alpha, max atom move = 1 8.65168e-08 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51809 | 0.51809 | 0.51809 | 0.0 | 83.89 Neigh | 0.025303 | 0.025303 | 0.025303 | 0.0 | 4.10 Comm | 0.018127 | 0.018127 | 0.018127 | 0.0 | 2.94 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.09 Other | | 0.05533 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 358330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358330 -514.65634 -514.65634 -63.52514 -87.859394 35.112406 -137.82843 -514.65634 0 358400 -514.65658 -514.65658 -7.9169336 -2.61924 -17.012087 -4.1194733 -514.65658 0 358500 -514.65659 -514.65659 -4.3689892 1.7233363 -0.088283475 -14.74202 -514.65659 0 358600 -514.65659 -514.65659 3.9287861 6.4175378 5.3492927 0.019527686 -514.65659 0 358700 -514.6566 -514.6566 -8.1400538 -3.6433357 -10.620234 -10.156592 -514.6566 0 358800 -514.6566 -514.6566 -0.45155775 -0.54084649 -0.84349557 0.029668821 -514.6566 0 358900 -514.6566 -514.6566 0.21065202 0.20225473 0.10544092 0.32426041 -514.6566 0 359000 -514.6566 -514.6566 0.0060766612 0.016916816 0.0020328312 -0.00071966398 -514.6566 0 359100 -514.6566 -514.6566 0.0022769215 0.0016990329 0.0026311595 0.0025005722 -514.6566 0 359200 -514.6566 -514.6566 -1.7276405e-07 -1.7477637e-07 -1.6186745e-07 -1.8164833e-07 -514.6566 0 359214 -514.6566 -514.6566 -8.4171392e-09 4.2389463e-08 4.3880146e-09 -7.2028895e-08 -514.6566 0 Loop time of 0.992882 on 1 procs for 884 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 = -514.65633835 -514.656596805 -514.656596805 Force two-norm initial, final = 0.157655 7.32008e-11 Force max component initial, final = 0.108907 5.69138e-11 Final line search alpha, max atom move = 1 5.69138e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84618 | 0.84618 | 0.84618 | 0.0 | 85.22 Neigh | 0.030096 | 0.030096 | 0.030096 | 0.0 | 3.03 Comm | 0.028192 | 0.028192 | 0.028192 | 0.0 | 2.84 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.09 Other | | 0.0873 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 359214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359214 -514.68796 -514.68796 -200.89366 -145.98971 90.983838 -547.6751 -514.68796 0 359300 -514.68883 -514.68883 4.4719577 -5.3022863 2.7672053 15.950954 -514.68883 0 359400 -514.68884 -514.68884 -7.3114936 -6.1017532 -7.0782409 -8.7544866 -514.68884 0 359500 -514.68884 -514.68884 -0.25987457 1.0772255 0.99160292 -2.8484522 -514.68884 0 359600 -514.68884 -514.68884 -0.17476987 -0.40375271 -0.17519375 0.054636853 -514.68884 0 359700 -514.68884 -514.68884 0.025140761 0.050546837 0.016744543 0.008130903 -514.68884 0 359800 -514.68884 -514.68884 0.00069605365 0.00075165071 0.00057535528 0.00076115497 -514.68884 0 359900 -514.68884 -514.68884 1.3540744e-06 1.8093035e-05 -2.7687224e-05 1.3656412e-05 -514.68884 0 359982 -514.68884 -514.68884 -1.0786214e-07 -7.2222009e-08 -1.0365688e-07 -1.4770754e-07 -514.68884 0 Loop time of 0.925544 on 1 procs for 768 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 = -514.687959394 -514.688843512 -514.688843512 Force two-norm initial, final = 0.482473 1.8029e-10 Force max component initial, final = 0.432737 1.16708e-10 Final line search alpha, max atom move = 1 1.16708e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74585 | 0.74585 | 0.74585 | 0.0 | 80.59 Neigh | 0.071612 | 0.071612 | 0.071612 | 0.0 | 7.74 Comm | 0.028478 | 0.028478 | 0.028478 | 0.0 | 3.08 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.09 Other | | 0.07864 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20290 ave 20290 max 20290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20290 Ave neighs/atom = 174.914 Neighbor list builds = 142 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359982 -514.74283 -514.74283 -211.01611 -7.1011739 127.5546 -753.50176 -514.74283 0 360000 -514.74429 -514.74429 21.835298 35.110559 -52.571325 82.966659 -514.74429 0 360100 -514.7444 -514.7444 -0.76222801 -1.3516314 -1.9839046 1.0488519 -514.7444 0 360200 -514.7444 -514.7444 -2.5167511 -0.99980279 -4.7567541 -1.7936965 -514.7444 0 360300 -514.7444 -514.7444 -0.10789801 0.1399446 -0.13944187 -0.32419676 -514.7444 0 360400 -514.7444 -514.7444 -0.0014896009 -0.0048802414 0.0026893115 -0.0022778729 -514.7444 0 360500 -514.7444 -514.7444 -2.0027775e-07 -1.0786377e-07 -2.4904633e-07 -2.4392315e-07 -514.7444 0 360600 -514.7444 -514.7444 5.4775221e-08 1.0984453e-07 2.6095812e-09 5.1871552e-08 -514.7444 0 360700 -514.7444 -514.7444 1.7786595e-08 1.691071e-08 1.9954472e-08 1.6494604e-08 -514.7444 0 360712 -514.7444 -514.7444 -1.5207842e-08 -2.2140194e-08 -1.0847792e-08 -1.2635541e-08 -514.7444 0 Loop time of 0.854016 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 = -514.742825902 -514.744403745 -514.744403745 Force two-norm initial, final = 0.643417 2.71684e-11 Force max component initial, final = 0.595298 1.74902e-11 Final line search alpha, max atom move = 1 1.74902e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71231 | 0.71231 | 0.71231 | 0.0 | 83.41 Neigh | 0.040975 | 0.040975 | 0.040975 | 0.0 | 4.80 Comm | 0.025007 | 0.025007 | 0.025007 | 0.0 | 2.93 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.09 Other | | 0.0748 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 Neighbor list builds = 83 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 : 360712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360712 -514.8189 -514.8189 -184.37491 185.01325 123.43842 -861.57639 -514.8189 0 360800 -514.82101 -514.82101 -10.528456 6.6988963 -19.104958 -19.179308 -514.82101 0 360900 -514.82102 -514.82102 3.039001 2.9954442 3.7663718 2.3551872 -514.82102 0 361000 -514.82102 -514.82102 2.6951091 0.238873 2.7434844 5.1029698 -514.82102 0 361100 -514.82102 -514.82102 -0.18072507 0.11220938 -0.18061306 -0.47377153 -514.82102 0 361200 -514.82102 -514.82102 0.00061709644 0.0030647002 -0.0047355045 0.0035220936 -514.82102 0 361300 -514.82102 -514.82102 2.0102193e-05 -0.00025084765 0.00034699447 -3.5840239e-05 -514.82102 0 361400 -514.82102 -514.82102 5.3689775e-07 1.1099269e-06 4.3613837e-08 4.5715255e-07 -514.82102 0 361491 -514.82102 -514.82102 4.1352267e-08 5.6096161e-08 3.1743811e-08 3.621683e-08 -514.82102 0 Loop time of 0.89169 on 1 procs for 779 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 = -514.818902689 -514.821020368 -514.821020368 Force two-norm initial, final = 0.749557 6.39273e-11 Force max component initial, final = 0.680601 4.43071e-11 Final line search alpha, max atom move = 1 4.43071e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73448 | 0.73448 | 0.73448 | 0.0 | 82.37 Neigh | 0.053962 | 0.053962 | 0.053962 | 0.0 | 6.05 Comm | 0.026422 | 0.026422 | 0.026422 | 0.0 | 2.96 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.09 Other | | 0.07586 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20306 ave 20306 max 20306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20306 Ave neighs/atom = 175.052 Neighbor list builds = 98 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 : 361491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361491 -514.91143 -514.91143 -228.13797 259.97371 57.257292 -1001.6449 -514.91143 0 361500 -514.9138 -514.9138 156.80266 248.24373 99.421974 122.74229 -514.9138 0 361600 -514.91431 -514.91431 17.787575 19.055779 9.2937527 25.013195 -514.91431 0 361700 -514.91433 -514.91433 -0.39175957 1.3388694 1.0825727 -3.5967208 -514.91433 0 361800 -514.91433 -514.91433 -4.9362933 -3.736306 -4.1402154 -6.9323586 -514.91433 0 361900 -514.91433 -514.91433 -0.039063644 0.37612329 -0.64598333 0.15266911 -514.91433 0 362000 -514.91433 -514.91433 -0.045767507 -0.030310934 -0.12948212 0.022490536 -514.91433 0 362006 -514.91433 -514.91433 0.00035906112 0.0079016284 -0.0022817259 -0.0045427192 -514.91433 0 Loop time of 0.627029 on 1 procs for 515 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 = -514.911428669 -514.91432775 -514.91432775 Force two-norm initial, final = 0.872867 1.22371e-05 Force max component initial, final = 0.791171 6.24007e-06 Final line search alpha, max atom move = 1 6.24007e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48984 | 0.48984 | 0.48984 | 0.0 | 78.12 Neigh | 0.06668 | 0.06668 | 0.06668 | 0.0 | 10.63 Comm | 0.019802 | 0.019802 | 0.019802 | 0.0 | 3.16 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.08 Other | | 0.05004 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 Neighbor list builds = 128 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 : 362006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362006 -515.01591 -515.01591 -276.57988 331.55478 -19.687057 -1141.6074 -515.01591 0 362100 -515.01958 -515.01958 17.575101 -22.281556 -2.5464473 77.553307 -515.01958 0 362200 -515.0196 -515.0196 -2.505277 -4.2828739 -2.4061781 -0.82677911 -515.0196 0 362300 -515.0196 -515.0196 0.56706641 -0.068573696 0.14913017 1.6206427 -515.0196 0 362400 -515.0196 -515.0196 -0.15298717 0.049753305 -0.480577 -0.028137815 -515.0196 0 362500 -515.0196 -515.0196 0.00018498479 0.0040980203 0.0011164522 -0.0046595181 -515.0196 0 362600 -515.0196 -515.0196 1.0526738e-06 1.5053051e-06 -1.6476449e-06 3.3003611e-06 -515.0196 0 362700 -515.0196 -515.0196 3.4822448e-08 -1.5419567e-08 1.4623484e-07 -2.6347927e-08 -515.0196 0 362757 -515.0196 -515.0196 -4.3438359e-09 6.8664307e-08 -1.959084e-08 -6.2104975e-08 -515.0196 0 Loop time of 0.903522 on 1 procs for 751 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 = -515.015906426 -515.019599705 -515.019599705 Force two-norm initial, final = 0.997818 7.5005e-11 Force max component initial, final = 0.901621 5.42156e-11 Final line search alpha, max atom move = 1 5.42156e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75048 | 0.75048 | 0.75048 | 0.0 | 83.06 Neigh | 0.048274 | 0.048274 | 0.048274 | 0.0 | 5.34 Comm | 0.026205 | 0.026205 | 0.026205 | 0.0 | 2.90 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.09 Other | | 0.07759 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 102 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 : 362757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362757 -515.12605 -515.12605 -257.77112 499.33635 -46.948905 -1225.7008 -515.12605 0 362800 -515.13004 -515.13004 -38.569214 -88.777402 43.786712 -70.716952 -515.13004 0 362900 -515.13018 -515.13018 -22.567079 -31.059128 -30.574592 -6.0675184 -515.13018 0 363000 -515.13019 -515.13019 1.5932543 2.4629993 0.52715253 1.7896111 -515.13019 0 363100 -515.13019 -515.13019 -0.92200475 0.058839922 -1.7354964 -1.0893578 -515.13019 0 363200 -515.13019 -515.13019 -0.0081198639 -0.021330946 0.049218859 -0.052247504 -515.13019 0 363300 -515.13019 -515.13019 0.00058452018 0.00093096356 -0.0013024703 0.0021250673 -515.13019 0 363400 -515.13019 -515.13019 -0.00039164216 -0.00035927194 -0.00047449989 -0.00034115465 -515.13019 0 363500 -515.13019 -515.13019 6.84171e-07 7.012649e-07 4.4508867e-07 9.0615943e-07 -515.13019 0 363528 -515.13019 -515.13019 -2.63121e-07 -1.0950929e-07 -6.9138423e-07 1.153052e-08 -515.13019 0 Loop time of 0.870254 on 1 procs for 771 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 = -515.126046638 -515.13018686 -515.13018686 Force two-norm initial, final = 1.10259 5.55072e-10 Force max component initial, final = 0.967908 5.45927e-10 Final line search alpha, max atom move = 1 5.45927e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72832 | 0.72832 | 0.72832 | 0.0 | 83.69 Neigh | 0.042691 | 0.042691 | 0.042691 | 0.0 | 4.91 Comm | 0.024956 | 0.024956 | 0.024956 | 0.0 | 2.87 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.09 Other | | 0.07335 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 88 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 : 363528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363528 -515.23266 -515.23266 -208.89673 638.95145 -29.77993 -1235.8617 -515.23266 0 363600 -515.23676 -515.23676 -22.491824 -9.7001282 -23.14322 -34.632124 -515.23676 0 363700 -515.23683 -515.23683 17.060205 6.6358819 9.3955918 35.149142 -515.23683 0 363800 -515.23684 -515.23684 3.3226561 0.91912272 1.8322337 7.2166118 -515.23684 0 363900 -515.23684 -515.23684 -0.073326982 -0.45558358 -0.27822581 0.51382844 -515.23684 0 363962 -515.23684 -515.23684 -0.16130452 -0.27566812 -0.23918687 0.030941421 -515.23684 0 Loop time of 0.592629 on 1 procs for 434 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 = -515.232662257 -515.23683629 -515.23683629 Force two-norm initial, final = 1.15032 0.000315849 Force max component initial, final = 0.975818 0.000217582 Final line search alpha, max atom move = 1 0.000217582 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42227 | 0.42227 | 0.42227 | 0.0 | 71.25 Neigh | 0.10609 | 0.10609 | 0.10609 | 0.0 | 17.90 Comm | 0.020191 | 0.020191 | 0.020191 | 0.0 | 3.41 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.01 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.07 Other | | 0.04356 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 204 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363962 -515.32501 -515.32501 -200.88621 618.59671 -16.515965 -1204.7394 -515.32501 0 364000 -515.32872 -515.32872 -95.02638 -172.35425 7.901264 -120.62615 -515.32872 0 364100 -515.32896 -515.32896 -24.745156 -12.458988 -6.7660022 -55.010478 -515.32896 0 364200 -515.329 -515.329 -4.1659717 0.67417934 -0.04061108 -13.131483 -515.329 0 364300 -515.329 -515.329 5.7143512 9.7458466 9.5913674 -2.1941604 -515.329 0 364400 -515.32901 -515.32901 0.040759978 -0.42068292 0.21665854 0.32630432 -515.32901 0 364500 -515.32901 -515.32901 0.022674275 0.0016866103 0.024830903 0.041505312 -515.32901 0 364600 -515.32901 -515.32901 0.0035960607 0.0032692486 -0.0016854082 0.0092043416 -515.32901 0 364700 -515.32901 -515.32901 4.9816203e-06 1.6038751e-05 -8.7663069e-06 7.6724164e-06 -515.32901 0 364800 -515.32901 -515.32901 3.8485573e-08 1.9991499e-07 1.0545441e-07 -1.8991268e-07 -515.32901 0 364826 -515.32901 -515.32901 -1.5052578e-09 1.228123e-08 -6.9420818e-10 -1.6102795e-08 -515.32901 0 Loop time of 1.12137 on 1 procs for 864 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 = -515.325010788 -515.329005176 -515.329005176 Force two-norm initial, final = 1.11634 2.45273e-11 Force max component initial, final = 0.951164 1.27166e-11 Final line search alpha, max atom move = 1 1.27166e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83847 | 0.83847 | 0.83847 | 0.0 | 74.77 Neigh | 0.15964 | 0.15964 | 0.15964 | 0.0 | 14.24 Comm | 0.036659 | 0.036659 | 0.036659 | 0.0 | 3.27 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.10 Other | | 0.08531 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 Neighbor list builds = 316 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364826 -515.39444 -515.39444 -269.52361 413.87 -50.518992 -1171.9219 -515.39444 0 364900 -515.39825 -515.39825 9.4649018 9.3393307 12.952784 6.1025913 -515.39825 0 365000 -515.39827 -515.39827 -0.047442452 0.29679738 -0.29548618 -0.14363855 -515.39827 0 365100 -515.39827 -515.39827 0.61735152 0.089611218 1.0059474 0.75649594 -515.39827 0 365200 -515.39827 -515.39827 -6.5510425e-06 -0.00018126041 -0.00013581421 0.0002974215 -515.39827 0 365300 -515.39827 -515.39827 -4.0230993e-09 -5.0157551e-09 -2.9238272e-08 2.2184729e-08 -515.39827 0 365316 -515.39827 -515.39827 1.1520673e-08 -1.6787122e-11 1.630485e-08 1.8273956e-08 -515.39827 0 Loop time of 0.5896 on 1 procs for 490 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 = -515.394436794 -515.398274127 -515.398274127 Force two-norm initial, final = 1.02637 2.76575e-11 Force max component initial, final = 0.925173 1.44292e-11 Final line search alpha, max atom move = 1 1.44292e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48327 | 0.48327 | 0.48327 | 0.0 | 81.97 Neigh | 0.039623 | 0.039623 | 0.039623 | 0.0 | 6.72 Comm | 0.017189 | 0.017189 | 0.017189 | 0.0 | 2.92 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.09 Other | | 0.04891 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 365316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365316 -515.43619 -515.43619 -304.00281 200.24703 -118.81899 -993.43647 -515.43619 0 365400 -515.43889 -515.43889 -43.236546 -30.019398 -13.397696 -86.292545 -515.43889 0 365500 -515.43893 -515.43893 0.80382813 0.78703428 -0.21145723 1.8359073 -515.43893 0 365600 -515.43893 -515.43893 -0.79518857 0.4850612 0.11036206 -2.980989 -515.43893 0 365700 -515.43893 -515.43893 0.056830301 0.11630093 0.28611755 -0.23192758 -515.43893 0 365800 -515.43893 -515.43893 0.0089849548 0.010600334 -0.00041336936 0.016767899 -515.43893 0 365900 -515.43893 -515.43893 0.0043868721 0.006546186 0.0039171415 0.002697289 -515.43893 0 366000 -515.43893 -515.43893 0.00022020385 -5.6516706e-05 0.00057979161 0.00013733665 -515.43893 0 366100 -515.43893 -515.43893 -4.4035571e-09 4.4468317e-07 4.137855e-07 -8.7167934e-07 -515.43893 0 366157 -515.43893 -515.43893 1.8951233e-08 1.0172467e-08 2.8260702e-08 1.8420532e-08 -515.43893 0 Loop time of 0.973051 on 1 procs for 841 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 = -515.436187355 -515.438934388 -515.438934388 Force two-norm initial, final = 0.842147 2.99492e-11 Force max component initial, final = 0.784156 2.23049e-11 Final line search alpha, max atom move = 1 2.23049e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80757 | 0.80757 | 0.80757 | 0.0 | 82.99 Neigh | 0.054619 | 0.054619 | 0.054619 | 0.0 | 5.61 Comm | 0.028052 | 0.028052 | 0.028052 | 0.0 | 2.88 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.09 Other | | 0.0818 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 Neighbor list builds = 112 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 : 366157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366157 -515.44256 -515.44256 -132.80846 152.72671 -153.86486 -397.28723 -515.44256 0 366200 -515.44362 -515.44362 11.934109 -23.883246 70.102862 -10.417289 -515.44362 0 366300 -515.4437 -515.4437 5.6927608 -5.827875 0.74081766 22.16534 -515.4437 0 366400 -515.44372 -515.44372 10.273223 3.7721903 1.7762293 25.271249 -515.44372 0 366500 -515.44374 -515.44374 8.6966158 2.4762399 2.9874098 20.626198 -515.44374 0 366600 -515.44375 -515.44375 0.55147992 -0.46695157 2.0488678 0.072523562 -515.44375 0 366700 -515.44375 -515.44375 0.036644959 0.038882786 0.025086985 0.045965107 -515.44375 0 366800 -515.44375 -515.44375 0.0060377655 -0.0078471706 0.018166545 0.007793922 -515.44375 0 366900 -515.44375 -515.44375 -0.0025410727 -0.0025737256 -0.0028137416 -0.0022357509 -515.44375 0 366987 -515.44375 -515.44375 -1.3675907e-07 -9.1449453e-08 -1.4687207e-07 -1.7195569e-07 -515.44375 0 Loop time of 1.23992 on 1 procs for 830 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 = -515.442562497 -515.443750274 -515.443750274 Force two-norm initial, final = 0.392314 2.36849e-10 Force max component initial, final = 0.31354 1.35713e-10 Final line search alpha, max atom move = 1 1.35713e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8245 | 0.8245 | 0.8245 | 0.0 | 66.50 Neigh | 0.28317 | 0.28317 | 0.28317 | 0.0 | 22.84 Comm | 0.045155 | 0.045155 | 0.045155 | 0.0 | 3.64 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.07 Other | | 0.08605 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20062 ave 20062 max 20062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20062 Ave neighs/atom = 172.948 Neighbor list builds = 511 Dangerous builds = 439 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366987 -515.40751 -515.40751 204.98452 177.33814 -105.42133 543.03675 -515.40751 0 367000 -515.40931 -515.40931 5.4593835 -107.24151 -45.755852 169.37551 -515.40931 0 367100 -515.40952 -515.40952 3.4528398 5.7656922 -0.87071812 5.4635453 -515.40952 0 367200 -515.40954 -515.40954 -4.3228627 -5.2604805 -4.6904189 -3.0176887 -515.40954 0 367300 -515.40954 -515.40954 0.083341151 0.25340064 -0.20985043 0.20647324 -515.40954 0 367400 -515.40954 -515.40954 0.00012034959 0.00092896851 0.00055111694 -0.0011190367 -515.40954 0 367450 -515.40954 -515.40954 4.1240409e-05 0.00011688636 -2.8454926e-05 3.5289795e-05 -515.40954 0 Loop time of 0.561055 on 1 procs for 463 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 = -515.40750652 -515.409538692 -515.409538692 Force two-norm initial, final = 0.518998 9.97713e-08 Force max component initial, final = 0.428533 9.22485e-08 Final line search alpha, max atom move = 1 9.22485e-08 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46172 | 0.46172 | 0.46172 | 0.0 | 82.30 Neigh | 0.035221 | 0.035221 | 0.035221 | 0.0 | 6.28 Comm | 0.016266 | 0.016266 | 0.016266 | 0.0 | 2.90 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.09 Other | | 0.04724 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 367450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367450 -515.33699 -515.33699 414.51669 78.287288 -44.652904 1209.9157 -515.33699 0 367500 -515.34182 -515.34182 -3.1189926 -2.9369697 -7.7538852 1.333877 -515.34182 0 367600 -515.34189 -515.34189 -2.8760285 -1.3658215 -3.0957366 -4.1665272 -515.34189 0 367700 -515.34189 -515.34189 -1.6402696 0.086939082 -4.0537462 -0.95400156 -515.34189 0 367800 -515.34189 -515.34189 -0.040241145 0.14237544 -0.061826527 -0.20127235 -515.34189 0 367900 -515.34189 -515.34189 -0.018379031 0.010525356 -0.037238136 -0.028424312 -515.34189 0 368000 -515.34189 -515.34189 -9.4626685e-06 1.4805378e-05 -3.1993049e-05 -1.1200335e-05 -515.34189 0 368100 -515.34189 -515.34189 -4.174292e-06 -5.3552034e-06 -3.2890786e-06 -3.8785941e-06 -515.34189 0 368200 -515.34189 -515.34189 1.350217e-09 5.5666489e-09 7.9247016e-10 -2.3084681e-09 -515.34189 0 368206 -515.34189 -515.34189 1.6742997e-09 3.2734533e-09 1.5473784e-09 2.0206724e-10 -515.34189 0 Loop time of 0.92567 on 1 procs for 756 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 = -515.33699296 -515.341889884 -515.341889884 Force two-norm initial, final = 1.03094 6.07541e-12 Force max component initial, final = 0.954902 2.5843e-12 Final line search alpha, max atom move = 1 2.5843e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78217 | 0.78217 | 0.78217 | 0.0 | 84.50 Neigh | 0.03511 | 0.03511 | 0.03511 | 0.0 | 3.79 Comm | 0.026524 | 0.026524 | 0.026524 | 0.0 | 2.87 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.09 Other | | 0.08089 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20310 ave 20310 max 20310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20310 Ave neighs/atom = 175.086 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 : 368206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368206 -515.24249 -515.24249 381.84735 -206.68198 -62.914691 1415.1387 -515.24249 0 368300 -515.24859 -515.24859 -15.892199 -34.039975 8.5688955 -22.205519 -515.24859 0 368400 -515.2486 -515.2486 -1.7346316 -0.6983724 -1.5912154 -2.9143071 -515.2486 0 368500 -515.2486 -515.2486 -0.40830431 -0.27702666 -0.45663877 -0.4912475 -515.2486 0 368600 -515.2486 -515.2486 -1.1940917 -4.1035813 -0.87120518 1.3925114 -515.2486 0 368700 -515.2486 -515.2486 -0.0022943782 -0.004390878 -0.0048908141 0.0023985577 -515.2486 0 368746 -515.2486 -515.2486 -0.026087024 -0.015169149 -0.012453549 -0.050638376 -515.2486 0 Loop time of 0.640204 on 1 procs for 540 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 = -515.242486433 -515.248603888 -515.248603888 Force two-norm initial, final = 1.21154 4.30528e-05 Force max component initial, final = 1.11712 3.99684e-05 Final line search alpha, max atom move = 1 3.99684e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52898 | 0.52898 | 0.52898 | 0.0 | 82.63 Neigh | 0.037625 | 0.037625 | 0.037625 | 0.0 | 5.88 Comm | 0.018578 | 0.018578 | 0.018578 | 0.0 | 2.90 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.08 Other | | 0.05433 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 368746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368746 -515.12898 -515.12898 222.07256 -580.2057 -146.77532 1393.1987 -515.12898 0 368800 -515.13449 -515.13449 -9.4334162 39.537047 34.371408 -102.2087 -515.13449 0 368900 -515.13466 -515.13466 15.704278 22.213952 22.600672 2.2982116 -515.13466 0 369000 -515.13469 -515.13469 13.000259 20.835625 20.536631 -2.3714805 -515.13469 0 369100 -515.1347 -515.1347 -1.53676 -0.66964628 -0.76061886 -3.1800148 -515.1347 0 369200 -515.1347 -515.1347 -0.011025109 -0.081286643 -0.050169927 0.098381242 -515.1347 0 369300 -515.1347 -515.1347 -0.016879598 -0.025717418 -0.0064048782 -0.018516497 -515.1347 0 369400 -515.1347 -515.1347 0.00020493461 0.00013594232 1.9143872e-05 0.00045971764 -515.1347 0 369500 -515.1347 -515.1347 -5.6131586e-06 9.2871665e-08 -1.0488113e-05 -6.4442344e-06 -515.1347 0 369550 -515.1347 -515.1347 -2.3366226e-08 -1.0644771e-07 -3.5918157e-08 7.2267189e-08 -515.1347 0 Loop time of 1.1484 on 1 procs for 804 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 = -515.12898084 -515.134703843 -515.134703843 Force two-norm initial, final = 1.27282 1.14111e-10 Force max component initial, final = 1.10001 8.40792e-11 Final line search alpha, max atom move = 1 8.40792e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76863 | 0.76863 | 0.76863 | 0.0 | 66.93 Neigh | 0.25758 | 0.25758 | 0.25758 | 0.0 | 22.43 Comm | 0.041619 | 0.041619 | 0.041619 | 0.0 | 3.62 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.07 Other | | 0.07956 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 522 Dangerous builds = 480 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369550 -515.00187 -515.00187 93.479209 -832.04716 -222.50255 1334.9873 -515.00187 0 369600 -515.00695 -515.00695 46.301155 65.537173 39.334921 34.031371 -515.00695 0 369700 -515.00705 -515.00705 0.22423298 0.42826848 0.1714204 0.073010068 -515.00705 0 369800 -515.00705 -515.00705 -0.99733525 -0.84718643 -1.0489131 -1.0959062 -515.00705 0 369900 -515.00705 -515.00705 -0.0027848092 -0.0091408405 -0.00083816388 0.0016245767 -515.00705 0 370000 -515.00705 -515.00705 -6.9669145e-06 -1.0699121e-05 -7.3019389e-06 -2.8996838e-06 -515.00705 0 370085 -515.00705 -515.00705 1.8093213e-08 6.8740126e-08 3.0897238e-08 -4.5357725e-08 -515.00705 0 Loop time of 0.649085 on 1 procs for 535 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 = -515.001867466 -515.007047073 -515.007047073 Force two-norm initial, final = 1.322 1.23394e-10 Force max component initial, final = 1.05416 5.43003e-11 Final line search alpha, max atom move = 1 5.43003e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52946 | 0.52946 | 0.52946 | 0.0 | 81.57 Neigh | 0.044818 | 0.044818 | 0.044818 | 0.0 | 6.90 Comm | 0.019131 | 0.019131 | 0.019131 | 0.0 | 2.95 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.09 Other | | 0.055 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 370085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370085 -514.87026 -514.87026 94.211132 -797.38853 -248.14975 1328.1717 -514.87026 0 370100 -514.87484 -514.87484 -5.2410473 15.416427 -160.02261 128.88304 -514.87484 0 370200 -514.87523 -514.87523 4.5416476 5.0912001 7.2701428 1.2635998 -514.87523 0 370300 -514.87523 -514.87523 -0.1260719 2.2845738 -0.0069672969 -2.6558222 -514.87523 0 370400 -514.87523 -514.87523 0.72517081 0.60340726 1.8288607 -0.25675556 -514.87523 0 370491 -514.87523 -514.87523 0.0044219109 0.0075094579 0.019217705 -0.01346143 -514.87523 0 Loop time of 0.482061 on 1 procs for 406 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 = -514.870260694 -514.875234523 -514.875234523 Force two-norm initial, final = 1.30553 2.64232e-05 Force max component initial, final = 1.04882 1.51762e-05 Final line search alpha, max atom move = 1 1.51762e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40714 | 0.40714 | 0.40714 | 0.0 | 84.46 Neigh | 0.019218 | 0.019218 | 0.019218 | 0.0 | 3.99 Comm | 0.013635 | 0.013635 | 0.013635 | 0.0 | 2.83 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.09 Other | | 0.04154 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 370491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370491 -514.7443 -514.7443 179.18602 -569.11252 -237.55197 1344.2226 -514.7443 0 370500 -514.74852 -514.74852 -154.45496 -150.67761 -204.40732 -108.27996 -514.74852 0 370600 -514.74908 -514.74908 -2.5884286 -5.1364675 -0.011577133 -2.6172411 -514.74908 0 370700 -514.74908 -514.74908 0.51256149 0.2170793 1.2246286 0.095976612 -514.74908 0 370800 -514.74908 -514.74908 0.39695535 0.009142668 1.0254819 0.15624152 -514.74908 0 370900 -514.74908 -514.74908 -0.017713539 -0.015324103 -0.019697726 -0.018118787 -514.74908 0 370971 -514.74908 -514.74908 3.9888523e-05 0.00015995083 9.3416063e-05 -0.00013370132 -514.74908 0 Loop time of 0.569938 on 1 procs for 480 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 = -514.744298341 -514.749082249 -514.749082249 Force two-norm initial, final = 1.23524 2.92366e-07 Force max component initial, final = 1.06154 1.26353e-07 Final line search alpha, max atom move = 1 1.26353e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47212 | 0.47212 | 0.47212 | 0.0 | 82.84 Neigh | 0.033025 | 0.033025 | 0.033025 | 0.0 | 5.79 Comm | 0.016488 | 0.016488 | 0.016488 | 0.0 | 2.89 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.09 Other | | 0.04769 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 370971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370971 -514.63246 -514.63246 242.62889 -341.08721 -232.8959 1301.8698 -514.63246 0 371000 -514.63655 -514.63655 28.880201 4.809506 -33.21006 115.04116 -514.63655 0 371100 -514.63672 -514.63672 36.677163 31.065746 18.086325 60.879416 -514.63672 0 371200 -514.63672 -514.63672 -0.090168754 -0.09404145 0.045763205 -0.22222802 -514.63672 0 371300 -514.63672 -514.63672 -0.0038860807 -0.0021932149 -0.012856121 0.0033910936 -514.63672 0 371400 -514.63672 -514.63672 -0.00043300652 0.00046720595 -0.0011259432 -0.00064028231 -514.63672 0 371500 -514.63672 -514.63672 -1.7398657e-05 -2.362223e-05 -2.1537363e-05 -7.0363792e-06 -514.63672 0 371600 -514.63672 -514.63672 -8.0096157e-07 -9.6596389e-06 6.9296745e-06 3.2707974e-07 -514.63672 0 371675 -514.63672 -514.63672 8.9935835e-09 -1.2414896e-07 1.7740569e-07 -2.6275982e-08 -514.63672 0 Loop time of 0.803135 on 1 procs for 704 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 = -514.6324566 -514.636722938 -514.636722938 Force two-norm initial, final = 1.14164 2.02101e-10 Force max component initial, final = 1.02821 1.40144e-10 Final line search alpha, max atom move = 1 1.40144e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67769 | 0.67769 | 0.67769 | 0.0 | 84.38 Neigh | 0.033369 | 0.033369 | 0.033369 | 0.0 | 4.15 Comm | 0.02265 | 0.02265 | 0.02265 | 0.0 | 2.82 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.08 Other | | 0.0686 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 371675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371675 -514.54142 -514.54142 273.38178 -187.64835 -240.18757 1247.9813 -514.54142 0 371700 -514.54478 -514.54478 -27.829164 -38.893218 -34.34605 -10.248222 -514.54478 0 371800 -514.54504 -514.54504 -5.036563 -4.0961724 -9.1902037 -1.823313 -514.54504 0 371900 -514.54504 -514.54504 -1.0674703 -1.6129227 -4.7392712 3.149783 -514.54504 0 371990 -514.54504 -514.54504 0.0051103036 0.045622435 0.046052741 -0.076344265 -514.54504 0 Loop time of 0.37269 on 1 procs for 315 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 = -514.541417447 -514.545044389 -514.545044389 Force two-norm initial, final = 1.06804 9.85079e-05 Force max component initial, final = 0.985808 6.02997e-05 Final line search alpha, max atom move = 1 6.02997e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30452 | 0.30452 | 0.30452 | 0.0 | 81.71 Neigh | 0.025125 | 0.025125 | 0.025125 | 0.0 | 6.74 Comm | 0.010844 | 0.010844 | 0.010844 | 0.0 | 2.91 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.09 Other | | 0.03182 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 371990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371990 -514.4767 -514.4767 268.80138 -81.804538 -237.84156 1126.0502 -514.4767 0 372000 -514.47898 -514.47898 -10.803727 6.3551629 -14.131189 -24.635155 -514.47898 0 372100 -514.47948 -514.47948 -3.1624732 -3.8013422 -2.6808892 -3.0051881 -514.47948 0 372200 -514.47948 -514.47948 -0.24265533 -0.46715102 -0.32652994 0.065714957 -514.47948 0 372300 -514.47948 -514.47948 0.021102505 -0.044877968 -0.027711859 0.13589734 -514.47948 0 372400 -514.47948 -514.47948 8.9863467e-05 7.9509942e-05 0.0001403191 4.9761355e-05 -514.47948 0 372500 -514.47948 -514.47948 -1.001779e-07 -3.7713153e-08 -5.6588874e-08 -2.0623167e-07 -514.47948 0 372543 -514.47948 -514.47948 6.1534179e-09 2.8271849e-08 1.6092997e-08 -2.5904593e-08 -514.47948 0 Loop time of 0.645182 on 1 procs for 553 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 = -514.476697406 -514.4794799 -514.4794799 Force two-norm initial, final = 0.954106 3.33963e-11 Force max component initial, final = 0.889661 2.23408e-11 Final line search alpha, max atom move = 1 2.23408e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54612 | 0.54612 | 0.54612 | 0.0 | 84.65 Neigh | 0.023484 | 0.023484 | 0.023484 | 0.0 | 3.64 Comm | 0.018416 | 0.018416 | 0.018416 | 0.0 | 2.85 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.09 Other | | 0.05647 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 372543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372543 -514.43955 -514.43955 210.00202 -25.234085 -202.57324 857.81337 -514.43955 0 372600 -514.44111 -514.44111 10.371082 53.928547 0.97850716 -23.793809 -514.44111 0 372700 -514.44116 -514.44116 0.59316746 0.27416483 -0.16063569 1.6659732 -514.44116 0 372800 -514.44116 -514.44116 0.96713557 0.80779367 1.1935633 0.90004974 -514.44116 0 372900 -514.44116 -514.44116 0.040405142 -0.043692647 -0.27549849 0.44040656 -514.44116 0 372958 -514.44116 -514.44116 -0.0057848074 -0.018530065 0.027642246 -0.026466604 -514.44116 0 Loop time of 0.492256 on 1 procs for 415 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 = -514.439553359 -514.441164738 -514.441164738 Force two-norm initial, final = 0.726959 3.67349e-05 Force max component initial, final = 0.677864 2.18485e-05 Final line search alpha, max atom move = 1 2.18485e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40609 | 0.40609 | 0.40609 | 0.0 | 82.50 Neigh | 0.029367 | 0.029367 | 0.029367 | 0.0 | 5.97 Comm | 0.014578 | 0.014578 | 0.014578 | 0.0 | 2.96 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.09 Other | | 0.04171 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 372958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372958 -514.42467 -514.42467 83.939079 -48.252652 -122.03654 422.10643 -514.42467 0 373000 -514.42511 -514.42511 6.5763983 7.8291921 9.9299609 1.9700421 -514.42511 0 373100 -514.42514 -514.42514 -0.7999673 -0.58897552 -0.88457852 -0.92634787 -514.42514 0 373200 -514.42514 -514.42514 0.46426486 0.10253285 0.5529311 0.73733061 -514.42514 0 373300 -514.42514 -514.42514 1.0210753 0.21509963 1.0847195 1.7634067 -514.42514 0 373400 -514.42514 -514.42514 0.00027904039 0.00091742969 0.0028453237 -0.0029256323 -514.42514 0 373491 -514.42514 -514.42514 -8.6124526e-06 -5.1319368e-06 -1.2023563e-05 -8.6818585e-06 -514.42514 0 Loop time of 0.616143 on 1 procs for 533 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 = -514.424672136 -514.425140853 -514.425140853 Force two-norm initial, final = 0.36599 1.75417e-08 Force max component initial, final = 0.333607 9.50366e-09 Final line search alpha, max atom move = 1 9.50366e-09 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51693 | 0.51693 | 0.51693 | 0.0 | 83.90 Neigh | 0.026676 | 0.026676 | 0.026676 | 0.0 | 4.33 Comm | 0.017844 | 0.017844 | 0.017844 | 0.0 | 2.90 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.09 Other | | 0.05401 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 373491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373491 -514.42614 -514.42614 17.051751 -8.238918 2.1523027 57.241867 -514.42614 0 373500 -514.4262 -514.4262 28.181456 28.100535 25.099773 31.344059 -514.4262 0 373600 -514.42622 -514.42622 -0.97033044 10.934735 -3.0473387 -10.798387 -514.42622 0 373700 -514.42623 -514.42623 1.5604759 1.8603243 0.56655236 2.2545511 -514.42623 0 373800 -514.42623 -514.42623 0.0395258 0.041200369 0.043102037 0.034274994 -514.42623 0 373900 -514.42623 -514.42623 8.3332476e-05 -0.00011457831 0.0012089105 -0.00084433472 -514.42623 0 374000 -514.42623 -514.42623 1.4032243e-05 2.1331085e-05 1.9287866e-05 1.4777792e-06 -514.42623 0 374049 -514.42623 -514.42623 1.7660677e-07 5.651813e-08 3.4906501e-07 1.2423717e-07 -514.42623 0 Loop time of 0.631448 on 1 procs for 558 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 = -514.426142173 -514.426228522 -514.426228522 Force two-norm initial, final = 0.0631636 3.03466e-10 Force max component initial, final = 0.0452432 2.75898e-10 Final line search alpha, max atom move = 1 2.75898e-10 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54258 | 0.54258 | 0.54258 | 0.0 | 85.93 Neigh | 0.014018 | 0.014018 | 0.014018 | 0.0 | 2.22 Comm | 0.017643 | 0.017643 | 0.017643 | 0.0 | 2.79 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.09 Other | | 0.05648 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 374049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374049 -514.44424 -514.44424 -38.24637 47.084514 124.15654 -285.98017 -514.44424 0 374100 -514.44458 -514.44458 23.487941 27.26854 44.597354 -1.4020692 -514.44458 0 374200 -514.44459 -514.44459 -9.0728501 -14.391505 -11.837757 -0.98928784 -514.44459 0 374300 -514.4446 -514.4446 3.9515634 3.0773427 3.7932421 4.9841053 -514.4446 0 374400 -514.4446 -514.4446 0.5688045 0.83680753 0.71303339 0.15657258 -514.4446 0 374500 -514.4446 -514.4446 -0.016587734 -0.0036898563 0.11777267 -0.16384602 -514.4446 0 374576 -514.4446 -514.4446 0.0027938088 0.0026524109 0.011020936 -0.0052919202 -514.4446 0 Loop time of 0.627787 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 = -514.444242821 -514.444597465 -514.444597465 Force two-norm initial, final = 0.267774 1.65509e-05 Force max component initial, final = 0.226037 8.71019e-06 Final line search alpha, max atom move = 1 8.71019e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52242 | 0.52242 | 0.52242 | 0.0 | 83.22 Neigh | 0.032376 | 0.032376 | 0.032376 | 0.0 | 5.16 Comm | 0.018371 | 0.018371 | 0.018371 | 0.0 | 2.93 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.09 Other | | 0.05395 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 374576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374576 -514.48415 -514.48415 -138.24309 56.019462 198.45353 -669.20226 -514.48415 0 374600 -514.48529 -514.48529 -12.831374 -38.874932 -37.921441 38.302252 -514.48529 0 374700 -514.48541 -514.48541 3.3978043 5.9240777 0.1600696 4.1092655 -514.48541 0 374800 -514.48542 -514.48542 -0.98654183 -0.44724555 -1.6594204 -0.85295957 -514.48542 0 374900 -514.48542 -514.48542 0.091513754 0.094069042 0.10178535 0.078686867 -514.48542 0 375000 -514.48542 -514.48542 2.1312712e-05 0.00012834567 -0.00027010478 0.00020569724 -514.48542 0 375100 -514.48542 -514.48542 -1.23216e-06 -7.9348793e-07 -1.4592513e-06 -1.4437408e-06 -514.48542 0 375164 -514.48542 -514.48542 -5.3717943e-09 -2.1884668e-09 -3.9188057e-10 -1.3535035e-08 -514.48542 0 Loop time of 0.670499 on 1 procs for 588 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 = -514.484153588 -514.485415392 -514.485415392 Force two-norm initial, final = 0.584082 1.30937e-11 Force max component initial, final = 0.528914 1.06982e-11 Final line search alpha, max atom move = 1 1.06982e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56859 | 0.56859 | 0.56859 | 0.0 | 84.80 Neigh | 0.023271 | 0.023271 | 0.023271 | 0.0 | 3.47 Comm | 0.019115 | 0.019115 | 0.019115 | 0.0 | 2.85 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.09 Other | | 0.0588 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 375164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375164 -514.5505 -514.5505 -214.09432 87.428455 224.07451 -953.78594 -514.5505 0 375200 -514.55275 -514.55275 -32.890395 -24.911633 -40.611792 -33.147758 -514.55275 0 375300 -514.55286 -514.55286 -2.2094357 0.15554551 -8.5429623 1.7591097 -514.55286 0 375400 -514.55286 -514.55286 0.013247012 0.38742766 -1.0927682 0.74508159 -514.55286 0 375500 -514.55286 -514.55286 0.032681389 -1.4584105 0.31220272 1.244252 -514.55286 0 375600 -514.55286 -514.55286 -0.086639677 -0.12382745 -0.10070883 -0.035382752 -514.55286 0 375700 -514.55286 -514.55286 -0.0055547275 -0.0095920774 -0.013133811 0.0060617061 -514.55286 0 375800 -514.55286 -514.55286 -0.0077198412 -0.0055530043 -0.016432453 -0.0011740658 -514.55286 0 375900 -514.55286 -514.55286 7.0798074e-07 8.5948873e-05 0.00010188143 -0.00018570636 -514.55286 0 376000 -514.55286 -514.55286 -7.9631053e-07 -6.3796332e-07 -5.1513498e-07 -1.2358333e-06 -514.55286 0 376091 -514.55286 -514.55286 4.8819178e-09 9.860738e-09 2.2915762e-09 2.4934392e-09 -514.55286 0 Loop time of 1.07532 on 1 procs for 927 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 = -514.550496277 -514.552859412 -514.552859412 Force two-norm initial, final = 0.818917 1.17307e-11 Force max component initial, final = 0.753757 7.79159e-12 Final line search alpha, max atom move = 1 7.79159e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9044 | 0.9044 | 0.9044 | 0.0 | 84.11 Neigh | 0.046031 | 0.046031 | 0.046031 | 0.0 | 4.28 Comm | 0.03081 | 0.03081 | 0.03081 | 0.0 | 2.87 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.09 Other | | 0.09296 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20138 ave 20138 max 20138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20138 Ave neighs/atom = 173.603 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 : 376091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376091 -514.64208 -514.64208 -227.3181 175.18206 224.13855 -1081.2749 -514.64208 0 376100 -514.64454 -514.64454 286.49181 327.50688 255.766 276.20254 -514.64454 0 376200 -514.64518 -514.64518 -28.649996 -37.292738 -52.298808 3.6415584 -514.64518 0 376300 -514.6452 -514.6452 1.0018296 0.89720399 -5.3260758 7.4343605 -514.6452 0 376400 -514.6452 -514.6452 -0.90412894 -2.2824687 -0.1940253 -0.23589282 -514.6452 0 376500 -514.6452 -514.6452 0.31687935 0.016065799 0.58498307 0.34958919 -514.6452 0 376600 -514.6452 -514.6452 0.0012636622 0.00083594895 0.0014832859 0.0014717516 -514.6452 0 376700 -514.6452 -514.6452 6.0380663e-05 0.00014126364 3.2907555e-05 6.9707915e-06 -514.6452 0 376800 -514.6452 -514.6452 1.2949137e-07 4.2000151e-08 -4.3677608e-07 7.8325004e-07 -514.6452 0 376893 -514.6452 -514.6452 5.5944396e-09 9.8326732e-09 4.0689322e-11 6.9099564e-09 -514.6452 0 Loop time of 0.940127 on 1 procs for 802 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 = -514.642075925 -514.645204367 -514.645204367 Force two-norm initial, final = 0.934116 1.04516e-11 Force max component initial, final = 0.854377 7.76795e-12 Final line search alpha, max atom move = 1 7.76795e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74717 | 0.74717 | 0.74717 | 0.0 | 79.48 Neigh | 0.087181 | 0.087181 | 0.087181 | 0.0 | 9.27 Comm | 0.029266 | 0.029266 | 0.029266 | 0.0 | 3.11 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.08 Other | | 0.07557 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20142 ave 20142 max 20142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20142 Ave neighs/atom = 173.638 Neighbor list builds = 187 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376893 -514.75282 -514.75282 -224.21319 294.5037 215.7996 -1182.9429 -514.75282 0 376900 -514.75587 -514.75587 -159.31051 -200.63071 -72.583794 -204.71703 -514.75587 0 377000 -514.75657 -514.75657 52.716594 48.778048 43.217286 66.154448 -514.75657 0 377100 -514.75663 -514.75663 11.470466 -0.82101956 1.6497824 33.582634 -514.75663 0 377200 -514.75664 -514.75664 2.6277008 -0.3769103 0.049344121 8.2106686 -514.75664 0 377300 -514.75664 -514.75664 0.50486261 0.74837103 0.69254527 0.073671538 -514.75664 0 377400 -514.75664 -514.75664 0.1644891 0.12328422 0.12915401 0.24102907 -514.75664 0 377490 -514.75664 -514.75664 -0.010440732 -0.020901341 -0.041051839 0.030630984 -514.75664 0 Loop time of 0.852739 on 1 procs for 597 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 = -514.752823121 -514.756641792 -514.756641792 Force two-norm initial, final = 1.03496 4.50077e-05 Force max component initial, final = 0.934571 3.24264e-05 Final line search alpha, max atom move = 1 3.24264e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57289 | 0.57289 | 0.57289 | 0.0 | 67.18 Neigh | 0.18779 | 0.18779 | 0.18779 | 0.0 | 22.02 Comm | 0.031126 | 0.031126 | 0.031126 | 0.0 | 3.65 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.07 Other | | 0.06022 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 Neighbor list builds = 372 Dangerous builds = 309 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377490 -514.87614 -514.87614 -175.71078 502.29539 229.83259 -1259.2603 -514.87614 0 377500 -514.87974 -514.87974 198.80681 534.68679 38.733936 22.999704 -514.87974 0 377600 -514.8805 -514.8805 -16.209694 -24.182902 -19.411981 -5.0341981 -514.8805 0 377700 -514.88052 -514.88052 0.86135604 1.1796608 0.90152889 0.5028784 -514.88052 0 377800 -514.88052 -514.88052 -0.07610217 -0.40569076 0.19941965 -0.022035406 -514.88052 0 377900 -514.88052 -514.88052 0.0095844327 0.030332392 -0.015473973 0.013894879 -514.88052 0 378000 -514.88052 -514.88052 0.00032136782 -0.0003172102 0.001015229 0.00026608462 -514.88052 0 378100 -514.88052 -514.88052 9.8935429e-08 4.2958707e-08 1.8142257e-07 7.2425007e-08 -514.88052 0 378140 -514.88052 -514.88052 1.4040691e-08 1.841164e-08 6.1329857e-09 1.7577446e-08 -514.88052 0 Loop time of 0.771878 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 = -514.876137243 -514.880520257 -514.880520257 Force two-norm initial, final = 1.14448 3.56075e-11 Force max component initial, final = 0.994734 1.45401e-11 Final line search alpha, max atom move = 1 1.45401e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63724 | 0.63724 | 0.63724 | 0.0 | 82.56 Neigh | 0.044496 | 0.044496 | 0.044496 | 0.0 | 5.76 Comm | 0.022668 | 0.022668 | 0.022668 | 0.0 | 2.94 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.09 Other | | 0.06662 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 378140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378140 -515.00465 -515.00465 -128.96615 702.66196 233.86967 -1323.4301 -515.00465 0 378200 -515.00936 -515.00936 44.632947 80.1266 79.785899 -26.013659 -515.00936 0 378300 -515.00944 -515.00944 3.4360165 4.0386739 2.8963744 3.3730011 -515.00944 0 378400 -515.00944 -515.00944 0.079624902 -0.97157608 0.97748512 0.23296566 -515.00944 0 378500 -515.00944 -515.00944 -0.0096535737 -0.061396521 0.034875485 -0.0024396851 -515.00944 0 378600 -515.00944 -515.00944 0.00026258723 0.0020196858 -0.0024431118 0.0012111877 -515.00944 0 378700 -515.00944 -515.00944 2.2523728e-06 2.5159239e-05 -1.6520662e-05 -1.8814585e-06 -515.00944 0 378800 -515.00944 -515.00944 -1.3852603e-06 -1.2644957e-06 -1.3717977e-06 -1.5194877e-06 -515.00944 0 378831 -515.00944 -515.00944 -7.8604232e-09 -8.1207852e-09 -7.5895326e-10 -1.4701531e-08 -515.00944 0 Loop time of 0.78815 on 1 procs for 691 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 = -515.004645058 -515.009442705 -515.009442705 Force two-norm initial, final = 1.2533 1.93513e-11 Force max component initial, final = 1.04533 1.16156e-11 Final line search alpha, max atom move = 1 1.16156e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66482 | 0.66482 | 0.66482 | 0.0 | 84.35 Neigh | 0.029968 | 0.029968 | 0.029968 | 0.0 | 3.80 Comm | 0.022919 | 0.022919 | 0.022919 | 0.0 | 2.91 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.09 Other | | 0.06956 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 378831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378831 -515.12952 -515.12952 -149.00821 735.40561 189.25727 -1371.6875 -515.12952 0 378900 -515.13454 -515.13454 15.368988 38.268218 1.0520707 6.786675 -515.13454 0 379000 -515.13467 -515.13467 -1.2847279 -0.30210022 7.0976203 -10.649704 -515.13467 0 379100 -515.13467 -515.13467 -0.36346417 2.2004495 0.3239566 -3.6147986 -515.13467 0 379200 -515.13467 -515.13467 0.025615756 -1.7806842 1.6416159 0.21591549 -515.13467 0 379300 -515.13467 -515.13467 -0.0033966453 -0.11464503 0.092980025 0.011475064 -515.13467 0 379400 -515.13467 -515.13467 -0.00097011435 -0.00073537875 0.0013713444 -0.0035463087 -515.13467 0 379479 -515.13467 -515.13467 0.00018641437 0.00018789358 0.00014850365 0.00022284587 -515.13467 0 Loop time of 0.798052 on 1 procs for 648 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 = -515.129524756 -515.134671638 -515.134671638 Force two-norm initial, final = 1.29224 3.12665e-07 Force max component initial, final = 1.08338 1.76063e-07 Final line search alpha, max atom move = 1 1.76063e-07 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64078 | 0.64078 | 0.64078 | 0.0 | 80.29 Neigh | 0.064885 | 0.064885 | 0.064885 | 0.0 | 8.13 Comm | 0.024446 | 0.024446 | 0.024446 | 0.0 | 3.06 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.09 Other | | 0.06711 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 124 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 : 379479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379479 -515.24219 -515.24219 -288.62072 514.80481 83.632992 -1464.3 -515.24219 0 379500 -515.24764 -515.24764 197.43966 194.94012 219.10861 178.27025 -515.24764 0 379600 -515.24808 -515.24808 2.7623624 2.8033135 1.2438939 4.2398797 -515.24808 0 379700 -515.24808 -515.24808 -4.6411602 -0.85112612 2.3475592 -15.419914 -515.24808 0 379800 -515.24809 -515.24809 4.1733277 6.5710612 1.5938418 4.3550802 -515.24809 0 379900 -515.24809 -515.24809 0.12109792 0.15828091 0.093747347 0.11126549 -515.24809 0 380000 -515.24809 -515.24809 0.016919228 0.020466635 0.008628118 0.02166293 -515.24809 0 380100 -515.24809 -515.24809 7.8524319e-05 -0.0009881776 -0.00029172524 0.0015154758 -515.24809 0 380200 -515.24809 -515.24809 1.6454094e-06 -2.5740644e-06 -3.3584422e-06 1.0868735e-05 -515.24809 0 380274 -515.24809 -515.24809 2.34647e-07 1.2570544e-07 3.1118304e-08 5.4711726e-07 -515.24809 0 Loop time of 0.862061 on 1 procs for 795 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 = -515.242189028 -515.248085535 -515.248085535 Force two-norm initial, final = 1.28449 4.47067e-10 Force max component initial, final = 1.15646 4.32205e-10 Final line search alpha, max atom move = 1 4.32205e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72144 | 0.72144 | 0.72144 | 0.0 | 83.69 Neigh | 0.041979 | 0.041979 | 0.041979 | 0.0 | 4.87 Comm | 0.025534 | 0.025534 | 0.025534 | 0.0 | 2.96 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.09 Other | | 0.0722 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 380274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380274 -515.33818 -515.33818 -472.84792 187.20287 -53.741487 -1552.0051 -515.33818 0 380300 -515.3444 -515.3444 -269.06739 -219.81079 -349.02621 -238.36517 -515.3444 0 380400 -515.34487 -515.34487 -4.155334 -1.1288113 14.753277 -26.090467 -515.34487 0 380500 -515.34488 -515.34488 2.4182165 4.7216374 9.9591521 -7.42614 -515.34488 0 380600 -515.34488 -515.34488 3.2705651 3.1488019 3.8889266 2.7739667 -515.34488 0 380700 -515.34488 -515.34488 -0.02765689 -0.099595918 -0.028820082 0.04544533 -515.34488 0 380800 -515.34488 -515.34488 -0.0016673095 -0.0018722629 -0.0018571243 -0.0012725414 -515.34488 0 380900 -515.34488 -515.34488 -2.4973359e-05 -3.9759776e-05 -5.4331727e-05 1.9171426e-05 -515.34488 0 381000 -515.34488 -515.34488 4.1420596e-07 2.4960814e-07 5.7421286e-07 4.1879688e-07 -515.34488 0 381073 -515.34488 -515.34488 6.4770835e-09 2.9655813e-08 1.1674391e-09 -1.1392002e-08 -515.34488 0 Loop time of 0.957229 on 1 procs for 799 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 = -515.338179293 -515.344877837 -515.344877837 Force two-norm initial, final = 1.29374 3.23488e-11 Force max component initial, final = 1.22553 2.34062e-11 Final line search alpha, max atom move = 1 2.34062e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79084 | 0.79084 | 0.79084 | 0.0 | 82.62 Neigh | 0.055564 | 0.055564 | 0.055564 | 0.0 | 5.80 Comm | 0.027991 | 0.027991 | 0.027991 | 0.0 | 2.92 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.08 Other | | 0.08185 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 381073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381073 -515.41471 -515.41471 -537.24752 -42.344053 -124.10554 -1445.293 -515.41471 0 381100 -515.41993 -515.41993 -38.461747 4.2397858 -34.295724 -85.329303 -515.41993 0 381200 -515.42041 -515.42041 8.0189958 8.3283807 26.640237 -10.91163 -515.42041 0 381300 -515.42042 -515.42042 -0.039535274 0.11810775 -0.2749209 0.038207326 -515.42042 0 381400 -515.42042 -515.42042 -0.12828123 -0.11027866 -0.096971457 -0.17759357 -515.42042 0 381500 -515.42042 -515.42042 -0.0022234707 0.019375003 -0.032647868 0.0066024532 -515.42042 0 381600 -515.42042 -515.42042 6.474565e-05 0.00071881219 -0.00027586109 -0.00024871415 -515.42042 0 381700 -515.42042 -515.42042 4.3764457e-05 6.6917594e-05 5.3747694e-05 1.0628083e-05 -515.42042 0 381727 -515.42042 -515.42042 -6.3674218e-06 -4.7805929e-06 -6.3128424e-06 -8.0088301e-06 -515.42042 0 Loop time of 0.746932 on 1 procs for 654 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 = -515.414714832 -515.42041601 -515.42041601 Force two-norm initial, final = 1.19818 1.43046e-08 Force max component initial, final = 1.14095 6.32283e-09 Final line search alpha, max atom move = 1 6.32283e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60956 | 0.60956 | 0.60956 | 0.0 | 81.61 Neigh | 0.052309 | 0.052309 | 0.052309 | 0.0 | 7.00 Comm | 0.02227 | 0.02227 | 0.02227 | 0.0 | 2.98 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.08 Other | | 0.06201 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 100 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 : 381727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381727 -515.46155 -515.46155 -359.00841 -119.41609 -88.139467 -869.46968 -515.46155 0 381800 -515.46417 -515.46417 28.801064 28.094618 20.181095 38.127479 -515.46417 0 381900 -515.46424 -515.46424 -14.419496 -3.2090197 -12.225345 -27.824123 -515.46424 0 382000 -515.46424 -515.46424 -0.938094 -0.075649726 -2.2558363 -0.48279593 -515.46424 0 382100 -515.46424 -515.46424 -0.69356409 -0.88767471 -1.2407625 0.04774491 -515.46424 0 382200 -515.46424 -515.46424 -0.1973476 -0.25426006 -0.09332692 -0.24445582 -515.46424 0 382300 -515.46424 -515.46424 -0.10354121 -0.14830419 -0.058126803 -0.10419262 -515.46424 0 382400 -515.46424 -515.46424 -0.04328304 -0.061992503 -0.018189402 -0.049667215 -515.46424 0 382500 -515.46424 -515.46424 -0.00010585836 5.5912264e-05 -0.00020918222 -0.00016430514 -515.46424 0 382600 -515.46424 -515.46424 -1.6350807e-07 -7.4444868e-07 -6.9077113e-07 9.446956e-07 -515.46424 0 382676 -515.46424 -515.46424 8.2208918e-10 1.8084908e-09 -1.3452386e-09 2.0030154e-09 -515.46424 0 Loop time of 1.0882 on 1 procs for 949 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 = -515.461549655 -515.464239673 -515.464239673 Force two-norm initial, final = 0.73494 6.40955e-12 Force max component initial, final = 0.686168 1.58078e-12 Final line search alpha, max atom move = 1 1.58078e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90185 | 0.90185 | 0.90185 | 0.0 | 82.88 Neigh | 0.060189 | 0.060189 | 0.060189 | 0.0 | 5.53 Comm | 0.031644 | 0.031644 | 0.031644 | 0.0 | 2.91 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.09 Other | | 0.09335 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 382676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382676 -515.466 -515.466 1.8869199 -88.570749 -6.1863462 100.41786 -515.466 0 382700 -515.46699 -515.46699 -39.464484 -40.969722 1.8665732 -79.290304 -515.46699 0 382800 -515.46706 -515.46706 -4.9901227 -2.7545401 -6.800578 -5.41525 -515.46706 0 382900 -515.46707 -515.46707 -2.4997332 -2.2398419 -3.1050334 -2.1543244 -515.46707 0 383000 -515.46707 -515.46707 -0.08092213 -0.12890737 -0.43318001 0.319321 -515.46707 0 383100 -515.46707 -515.46707 0.0098595125 -0.080378892 0.076766578 0.033190851 -515.46707 0 383200 -515.46707 -515.46707 0.001816761 -0.012018972 -0.034852633 0.052321888 -515.46707 0 383283 -515.46707 -515.46707 -0.0022495935 0.0035997723 -0.0039603522 -0.0063882007 -515.46707 0 Loop time of 0.696564 on 1 procs for 607 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 = -515.466004156 -515.46707467 -515.46707467 Force two-norm initial, final = 0.201865 6.62006e-06 Force max component initial, final = 0.0799941 5.04029e-06 Final line search alpha, max atom move = 1 5.04029e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.583 | 0.583 | 0.583 | 0.0 | 83.70 Neigh | 0.032878 | 0.032878 | 0.032878 | 0.0 | 4.72 Comm | 0.019988 | 0.019988 | 0.019988 | 0.0 | 2.87 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.09 Other | | 0.05995 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 383283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383283 -515.42737 -515.42737 256.26874 -149.8748 33.346023 885.33501 -515.42737 0 383300 -515.42985 -515.42985 53.717825 -25.896866 150.02684 37.023497 -515.42985 0 383400 -515.43005 -515.43005 -1.5465509 -1.2609721 -1.6875394 -1.6911414 -515.43005 0 383500 -515.43006 -515.43006 -0.14117828 -0.60655936 -1.3973789 1.5804034 -515.43006 0 383600 -515.43006 -515.43006 0.48064045 2.9298656 0.1053231 -1.5932674 -515.43006 0 383700 -515.43006 -515.43006 -0.014053775 0.15573892 0.26766688 -0.46556713 -515.43006 0 383800 -515.43006 -515.43006 -0.0069281707 0.035060813 -0.0046490535 -0.051196271 -515.43006 0 383900 -515.43006 -515.43006 -0.00030255996 8.9529732e-05 0.00061238748 -0.0016095971 -515.43006 0 384000 -515.43006 -515.43006 -1.3716568e-08 -8.5504996e-07 9.0811253e-07 -9.421227e-08 -515.43006 0 384072 -515.43006 -515.43006 -2.6126609e-08 -4.5058618e-08 -5.2512718e-08 1.9191509e-08 -515.43006 0 Loop time of 0.887245 on 1 procs for 789 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 = -515.427370649 -515.43005714 -515.43005714 Force two-norm initial, final = 0.765826 7.31017e-11 Force max component initial, final = 0.698548 4.14369e-11 Final line search alpha, max atom move = 1 4.14369e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75464 | 0.75464 | 0.75464 | 0.0 | 85.05 Neigh | 0.028734 | 0.028734 | 0.028734 | 0.0 | 3.24 Comm | 0.025305 | 0.025305 | 0.025305 | 0.0 | 2.85 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.09 Other | | 0.07763 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 384072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384072 -515.35613 -515.35613 288.8506 -391.70802 24.312184 1233.9477 -515.35613 0 384100 -515.36012 -515.36012 -35.878389 -18.54309 -46.237659 -42.854417 -515.36012 0 384200 -515.3603 -515.3603 2.3722407 0.72428672 3.4970153 2.8954202 -515.3603 0 384300 -515.3603 -515.3603 0.65999296 3.6256338 -0.43566511 -1.2099899 -515.3603 0 384400 -515.3603 -515.3603 0.014614699 0.020115773 0.049513643 -0.02578532 -515.3603 0 384500 -515.3603 -515.3603 0.00019575332 -0.00054207498 0.00086449352 0.00026484142 -515.3603 0 384600 -515.3603 -515.3603 7.5279924e-06 6.7131382e-06 9.164325e-06 6.7065141e-06 -515.3603 0 384653 -515.3603 -515.3603 -1.3940015e-08 2.1313044e-07 -8.5362171e-08 -1.6958831e-07 -515.3603 0 Loop time of 0.679375 on 1 procs for 581 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 = -515.356133695 -515.360298231 -515.360298231 Force two-norm initial, final = 1.0848 2.26458e-10 Force max component initial, final = 0.973722 1.68242e-10 Final line search alpha, max atom move = 1 1.68242e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56578 | 0.56578 | 0.56578 | 0.0 | 83.28 Neigh | 0.03338 | 0.03338 | 0.03338 | 0.0 | 4.91 Comm | 0.019599 | 0.019599 | 0.019599 | 0.0 | 2.88 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.09 Other | | 0.05986 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 384653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384653 -515.26031 -515.26031 221.52504 -659.50595 26.261803 1297.8193 -515.26031 0 384700 -515.26462 -515.26462 39.950103 -56.170383 99.609713 76.41098 -515.26462 0 384800 -515.26472 -515.26472 1.4570745 3.8252258 -0.45269907 0.99869672 -515.26472 0 384900 -515.26472 -515.26472 0.012721961 0.0081548596 0.25683022 -0.22681919 -515.26472 0 385000 -515.26472 -515.26472 0.0087284863 -0.0050737938 0.014778908 0.016480344 -515.26472 0 385100 -515.26472 -515.26472 -1.2265772e-08 -1.9085863e-08 -1.0311219e-08 -7.4002325e-09 -515.26472 0 385181 -515.26472 -515.26472 1.1134112e-08 7.3257199e-09 1.1873823e-08 1.4202791e-08 -515.26472 0 Loop time of 0.588065 on 1 procs for 528 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 = -515.260305724 -515.264724674 -515.264724674 Force two-norm initial, final = 1.2108 1.77349e-11 Force max component initial, final = 1.02424 1.12062e-11 Final line search alpha, max atom move = 1 1.12062e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48629 | 0.48629 | 0.48629 | 0.0 | 82.69 Neigh | 0.034136 | 0.034136 | 0.034136 | 0.0 | 5.80 Comm | 0.017172 | 0.017172 | 0.017172 | 0.0 | 2.92 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.11 Other | | 0.04972 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 385181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385181 -515.14819 -515.14819 219.10922 -730.33379 55.864028 1331.7974 -515.14819 0 385200 -515.15248 -515.15248 25.941965 -135.48837 63.627287 149.68698 -515.15248 0 385300 -515.15278 -515.15278 0.72807247 1.6490193 1.1325246 -0.59732642 -515.15278 0 385400 -515.15279 -515.15279 -1.4092067 -0.55712158 -3.398232 -0.27226662 -515.15279 0 385500 -515.15279 -515.15279 0.35330689 0.31548512 0.82908368 -0.084648122 -515.15279 0 385600 -515.15279 -515.15279 0.011955702 0.016070646 0.019528314 0.00026814582 -515.15279 0 385700 -515.15279 -515.15279 0.00013693429 -0.001867589 0.0012570977 0.0010212941 -515.15279 0 385800 -515.15279 -515.15279 -3.1140119e-05 -3.4866613e-05 -2.8692096e-05 -2.9861647e-05 -515.15279 0 385900 -515.15279 -515.15279 -5.9424196e-07 1.7798946e-07 -8.0913401e-07 -1.1515813e-06 -515.15279 0 385988 -515.15279 -515.15279 4.9655842e-09 1.0850752e-08 -4.790631e-10 4.5250638e-09 -515.15279 0 Loop time of 0.876746 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 = -515.14819261 -515.15278591 -515.15278591 Force two-norm initial, final = 1.26316 1.14938e-11 Force max component initial, final = 1.05113 8.56747e-12 Final line search alpha, max atom move = 1 8.56747e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.753 | 0.753 | 0.753 | 0.0 | 85.89 Neigh | 0.020206 | 0.020206 | 0.020206 | 0.0 | 2.30 Comm | 0.025934 | 0.025934 | 0.025934 | 0.0 | 2.96 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.09 Other | | 0.07665 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 385988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385988 -515.05849 -515.05849 360.73945 3.8011424 -94.068805 1172.486 -515.05849 0 386000 -515.06122 -515.06122 -74.314195 -246.83779 -150.77069 174.66589 -515.06122 0 386100 -515.06165 -515.06165 1.7592528 3.8938619 -2.9688569 4.3527533 -515.06165 0 386200 -515.06165 -515.06165 0.070592515 0.074935048 -0.11539896 0.25224146 -515.06165 0 386300 -515.06165 -515.06165 0.014459707 -0.052937018 0.028926261 0.067389878 -515.06165 0 386400 -515.06165 -515.06165 -0.00010111593 -0.0017374358 -0.0011113192 0.0025454072 -515.06165 0 386412 -515.06165 -515.06165 -0.00026759561 7.6000211e-05 -0.00065860838 -0.00022017865 -515.06165 0 Loop time of 0.48235 on 1 procs for 424 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 = -515.058493965 -515.061648583 -515.061648583 Force two-norm initial, final = 0.982209 1.42961e-06 Force max component initial, final = 0.925465 5.19968e-07 Final line search alpha, max atom move = 1 5.19968e-07 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39455 | 0.39455 | 0.39455 | 0.0 | 81.80 Neigh | 0.032754 | 0.032754 | 0.032754 | 0.0 | 6.79 Comm | 0.014437 | 0.014437 | 0.014437 | 0.0 | 2.99 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.03 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.08 Other | | 0.04007 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 386412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386412 -514.93412 -514.93412 223.55627 -624.20756 -60.486449 1355.3628 -514.93412 0 386500 -514.93886 -514.93886 6.0580137 33.420706 -12.395251 -2.8514143 -514.93886 0 386600 -514.93888 -514.93888 -0.30458839 -0.30581443 -0.31995584 -0.28799492 -514.93888 0 386700 -514.93888 -514.93888 -0.78861679 -0.62905002 -0.73585824 -1.0009421 -514.93888 0 386800 -514.93888 -514.93888 -0.009028971 -0.042628756 -0.088199596 0.10374144 -514.93888 0 386900 -514.93888 -514.93888 -8.6376697e-06 1.267922e-05 2.9997079e-05 -6.8589309e-05 -514.93888 0 387000 -514.93888 -514.93888 -7.0665718e-09 1.9587651e-08 -3.5147352e-08 -5.6400139e-09 -514.93888 0 387017 -514.93888 -514.93888 5.0054498e-09 8.0805164e-09 6.5363752e-09 3.9945791e-10 -514.93888 0 Loop time of 0.704484 on 1 procs for 605 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 = -514.934118618 -514.938876096 -514.938876096 Force two-norm initial, final = 1.24692 1.22016e-11 Force max component initial, final = 1.07 6.38144e-12 Final line search alpha, max atom move = 1 6.38144e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58898 | 0.58898 | 0.58898 | 0.0 | 83.61 Neigh | 0.033735 | 0.033735 | 0.033735 | 0.0 | 4.79 Comm | 0.020367 | 0.020367 | 0.020367 | 0.0 | 2.89 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.09 Other | | 0.06065 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 387017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387017 -514.81848 -514.81848 279.2227 -419.70446 -74.449862 1331.8224 -514.81848 0 387100 -514.82286 -514.82286 -0.47884691 -1.7455327 -0.2136185 0.52261047 -514.82286 0 387200 -514.82287 -514.82287 0.75274993 -0.30376497 1.263117 1.2988978 -514.82287 0 387300 -514.82287 -514.82287 0.01296482 0.015833171 0.024621022 -0.0015597322 -514.82287 0 387399 -514.82287 -514.82287 0.010863457 0.016905475 0.0041608072 0.011524089 -514.82287 0 Loop time of 0.454278 on 1 procs for 382 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 = -514.81847674 -514.822870258 -514.822870258 Force two-norm initial, final = 1.17022 1.6784e-05 Force max component initial, final = 1.05152 1.33514e-05 Final line search alpha, max atom move = 1 1.33514e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37135 | 0.37135 | 0.37135 | 0.0 | 81.74 Neigh | 0.030645 | 0.030645 | 0.030645 | 0.0 | 6.75 Comm | 0.014141 | 0.014141 | 0.014141 | 0.0 | 3.11 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.09 Other | | 0.03766 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 387399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387399 -514.71762 -514.71762 287.94808 -293.09845 -127.16372 1284.1064 -514.71762 0 387400 -514.71788 -514.71788 -323.98522 -343.33314 -311.94865 -316.67387 -514.71788 0 387500 -514.72139 -514.72139 -11.303448 -37.03857 -4.7923367 7.920563 -514.72139 0 387600 -514.72139 -514.72139 -0.58486353 -2.2032728 0.35167265 0.097009607 -514.72139 0 387700 -514.72139 -514.72139 -0.1594554 -0.011422713 -0.17905576 -0.28788772 -514.72139 0 387800 -514.72139 -514.72139 0.00095698385 -0.00077192041 0.0017821878 0.0018606842 -514.72139 0 387802 -514.72139 -514.72139 0.0094387613 0.0075038215 0.002491792 0.01832067 -514.72139 0 Loop time of 0.45938 on 1 procs for 403 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 = -514.717618364 -514.721394764 -514.721394764 Force two-norm initial, final = 1.10162 1.61757e-05 Force max component initial, final = 1.014 1.44651e-05 Final line search alpha, max atom move = 1 1.44651e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36953 | 0.36953 | 0.36953 | 0.0 | 80.44 Neigh | 0.037446 | 0.037446 | 0.037446 | 0.0 | 8.15 Comm | 0.014879 | 0.014879 | 0.014879 | 0.0 | 3.24 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.08 Other | | 0.03702 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 387802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387802 -514.63792 -514.63792 287.39869 -178.16678 -173.0893 1213.4521 -514.63792 0 387900 -514.64101 -514.64101 -0.26506489 1.0849651 -5.2330936 3.3529338 -514.64101 0 388000 -514.64101 -514.64101 -1.0997315 -2.7385611 1.9229873 -2.4836206 -514.64101 0 388100 -514.64101 -514.64101 0.14613044 -0.026043698 0.14029711 0.32413792 -514.64101 0 388200 -514.64101 -514.64101 -0.0085318529 -0.0057982353 -0.0049138298 -0.014883494 -514.64101 0 388300 -514.64101 -514.64101 -3.0180302e-05 8.6191571e-05 -0.0001188406 -5.7891878e-05 -514.64101 0 388400 -514.64101 -514.64101 -5.3517085e-07 -3.9016621e-08 -4.3378973e-07 -1.1327062e-06 -514.64101 0 388433 -514.64101 -514.64101 4.2752311e-09 -2.8795181e-08 -1.5825224e-08 5.7446098e-08 -514.64101 0 Loop time of 0.717084 on 1 procs for 631 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 = -514.637922468 -514.641013706 -514.641013706 Force two-norm initial, final = 1.02376 8.46564e-11 Force max component initial, final = 0.958364 4.53652e-11 Final line search alpha, max atom move = 1 4.53652e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.598 | 0.598 | 0.598 | 0.0 | 83.39 Neigh | 0.036009 | 0.036009 | 0.036009 | 0.0 | 5.02 Comm | 0.021528 | 0.021528 | 0.021528 | 0.0 | 3.00 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.09 Other | | 0.06075 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20282 ave 20282 max 20282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20282 Ave neighs/atom = 174.845 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 : 388433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388433 -514.58433 -514.58433 306.96119 0.072917386 -168.58433 1089.395 -514.58433 0 388500 -514.58664 -514.58664 13.386181 17.827064 15.134801 7.1966774 -514.58664 0 388600 -514.58667 -514.58667 -0.80483548 -0.41508309 -0.50383133 -1.495592 -514.58667 0 388700 -514.58667 -514.58667 0.070535347 0.10609074 0.063248568 0.042266735 -514.58667 0 388800 -514.58667 -514.58667 0.00096905669 -0.0026732494 -0.0034233328 0.0090037524 -514.58667 0 388900 -514.58667 -514.58667 2.5831003e-06 1.8306487e-05 2.7386992e-06 -1.3295886e-05 -514.58667 0 389000 -514.58667 -514.58667 2.101536e-06 7.4917379e-07 3.2851493e-06 2.2702849e-06 -514.58667 0 389057 -514.58667 -514.58667 -5.036018e-09 -2.3047855e-10 8.158082e-11 -1.4959156e-08 -514.58667 0 Loop time of 0.685857 on 1 procs for 624 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 = -514.584330427 -514.586674422 -514.586674422 Force two-norm initial, final = 0.90661 2.66085e-11 Force max component initial, final = 0.860541 1.18159e-11 Final line search alpha, max atom move = 1 1.18159e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57785 | 0.57785 | 0.57785 | 0.0 | 84.25 Neigh | 0.028971 | 0.028971 | 0.028971 | 0.0 | 4.22 Comm | 0.019564 | 0.019564 | 0.019564 | 0.0 | 2.85 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.09 Other | | 0.05876 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 389057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389057 -514.55739 -514.55739 237.09956 77.335699 -125.44808 759.41105 -514.55739 0 389100 -514.5586 -514.5586 -9.4182347 12.774646 -11.60391 -29.42544 -514.5586 0 389200 -514.55866 -514.55866 -2.1919417 -0.98111757 -2.1541258 -3.4405816 -514.55866 0 389300 -514.55867 -514.55867 -1.5413652 -1.6159293 -2.0026823 -1.005484 -514.55867 0 389400 -514.55867 -514.55867 -0.042631437 -0.40113634 0.092230689 0.18101134 -514.55867 0 389500 -514.55867 -514.55867 -0.00012485007 -0.0010863722 -0.00062259375 0.0013344158 -514.55867 0 389590 -514.55867 -514.55867 -1.4937871e-05 -3.3395791e-05 -6.0346034e-06 -5.3832176e-06 -514.55867 0 Loop time of 0.620658 on 1 procs for 533 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 = -514.557394078 -514.558667184 -514.558667184 Force two-norm initial, final = 0.637017 2.82501e-08 Force max component initial, final = 0.599996 2.63881e-08 Final line search alpha, max atom move = 1 2.63881e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50565 | 0.50565 | 0.50565 | 0.0 | 81.47 Neigh | 0.043968 | 0.043968 | 0.043968 | 0.0 | 7.08 Comm | 0.018744 | 0.018744 | 0.018744 | 0.0 | 3.02 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.09 Other | | 0.05164 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 389590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389590 -514.55189 -514.55189 85.326184 16.331652 -40.525211 280.17211 -514.55189 0 389600 -514.55213 -514.55213 7.6615511 -26.458854 -0.53469919 49.978207 -514.55213 0 389700 -514.55221 -514.55221 -11.18485 -14.232459 0.50315881 -19.825249 -514.55221 0 389800 -514.55221 -514.55221 -3.7806234 -5.1698033 -3.6704864 -2.5015806 -514.55221 0 389900 -514.55221 -514.55221 0.048817059 0.0041185627 0.088604063 0.053728553 -514.55221 0 390000 -514.55221 -514.55221 -0.00027616812 -0.00044012133 -7.540683e-05 -0.00031297618 -514.55221 0 390100 -514.55221 -514.55221 -6.6181588e-06 -7.353558e-06 -6.9881476e-06 -5.5127708e-06 -514.55221 0 390176 -514.55221 -514.55221 1.7782012e-08 6.4626865e-09 2.4943425e-08 2.1939926e-08 -514.55221 0 Loop time of 0.638104 on 1 procs for 586 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 = -514.551890189 -514.552209526 -514.552209526 Force two-norm initial, final = 0.239884 4.43994e-11 Force max component initial, final = 0.221392 1.97117e-11 Final line search alpha, max atom move = 1 1.97117e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54434 | 0.54434 | 0.54434 | 0.0 | 85.31 Neigh | 0.020342 | 0.020342 | 0.020342 | 0.0 | 3.19 Comm | 0.018063 | 0.018063 | 0.018063 | 0.0 | 2.83 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.09 Other | | 0.05466 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 390176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390176 -514.56366 -514.56366 -53.38585 -50.494075 60.769345 -170.43282 -514.56366 0 390200 -514.56387 -514.56387 6.0335891 6.1014332 -17.175522 29.174856 -514.56387 0 390300 -514.56389 -514.56389 -7.4440046 -8.6183664 -12.042709 -1.6709386 -514.56389 0 390400 -514.5639 -514.5639 1.0677367 3.7815812 3.9053776 -4.4837488 -514.5639 0 390500 -514.5639 -514.5639 5.3434517 5.1768656 4.7655793 6.0879102 -514.5639 0 390600 -514.5639 -514.5639 0.97004876 0.7946587 0.99709774 1.1183898 -514.5639 0 390700 -514.5639 -514.5639 0.042268202 0.17934214 -0.076430252 0.023892721 -514.5639 0 390800 -514.5639 -514.5639 0.04388913 0.14410143 0.095231871 -0.10766592 -514.5639 0 390900 -514.5639 -514.5639 0.0010514156 0.022910487 -0.0011267216 -0.018629518 -514.5639 0 390983 -514.5639 -514.5639 0.0020624627 0.0017998141 0.0022583163 0.0021292577 -514.5639 0 Loop time of 0.934861 on 1 procs for 807 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 = -514.563659684 -514.563899521 -514.563899521 Force two-norm initial, final = 0.169273 2.84568e-06 Force max component initial, final = 0.134683 1.78449e-06 Final line search alpha, max atom move = 1 1.78449e-06 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78095 | 0.78095 | 0.78095 | 0.0 | 83.54 Neigh | 0.04647 | 0.04647 | 0.04647 | 0.0 | 4.97 Comm | 0.026984 | 0.026984 | 0.026984 | 0.0 | 2.89 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.08 Other | | 0.07952 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 390983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390983 -514.59574 -514.59574 -163.28036 -67.109761 143.0474 -565.77872 -514.59574 0 391000 -514.59658 -514.59658 4.9238943 -24.863747 20.506401 19.129028 -514.59658 0 391100 -514.59666 -514.59666 -2.6267586 9.0663184 -15.531399 -1.4151951 -514.59666 0 391200 -514.59666 -514.59666 -1.3641754 -1.1482781 4.0745379 -7.018786 -514.59666 0 391300 -514.59667 -514.59667 1.2159749 0.99304625 3.5338257 -0.87894718 -514.59667 0 391400 -514.59667 -514.59667 0.041261444 0.21625794 0.0066974905 -0.099171101 -514.59667 0 391500 -514.59667 -514.59667 -0.00069843633 -0.0013434659 0.00077091446 -0.0015227575 -514.59667 0 391569 -514.59667 -514.59667 0.0001371781 0.00013652659 0.00013976267 0.00013524506 -514.59667 0 Loop time of 0.73499 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 = -514.595744504 -514.596665267 -514.596665267 Force two-norm initial, final = 0.492483 2.50959e-07 Force max component initial, final = 0.447085 1.10422e-07 Final line search alpha, max atom move = 1 1.10422e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60403 | 0.60403 | 0.60403 | 0.0 | 82.18 Neigh | 0.045352 | 0.045352 | 0.045352 | 0.0 | 6.17 Comm | 0.021539 | 0.021539 | 0.021539 | 0.0 | 2.93 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.10 Other | | 0.06325 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20290 ave 20290 max 20290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20290 Ave neighs/atom = 174.914 Neighbor list builds = 80 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 : 391569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391569 -514.65232 -514.65232 -194.25647 41.342172 186.76335 -810.87494 -514.65232 0 391600 -514.65399 -514.65399 -99.65037 -145.21911 -79.162623 -74.569382 -514.65399 0 391700 -514.65407 -514.65407 -2.213951 1.0499224 -1.0288179 -6.6629574 -514.65407 0 391800 -514.65407 -514.65407 -0.56636435 0.90024376 -0.99903464 -1.6003022 -514.65407 0 391900 -514.65407 -514.65407 -0.58063269 -0.48209434 -1.5664004 0.30659673 -514.65407 0 392000 -514.65407 -514.65407 -0.015845204 -0.023930928 0.0015471342 -0.025151819 -514.65407 0 392100 -514.65407 -514.65407 -0.00026155628 -0.00038167839 -0.001693477 0.0012904865 -514.65407 0 392200 -514.65407 -514.65407 4.0235401e-05 5.6461479e-05 2.7396887e-05 3.6847838e-05 -514.65407 0 392300 -514.65407 -514.65407 -2.1052919e-08 1.0950637e-06 1.1337796e-06 -2.2920021e-06 -514.65407 0 392329 -514.65407 -514.65407 -2.2125752e-08 2.109298e-09 3.8022102e-09 -7.2288766e-08 -514.65407 0 Loop time of 0.899725 on 1 procs for 760 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 = -514.652322888 -514.654066781 -514.654066781 Force two-norm initial, final = 0.696857 6.23276e-11 Force max component initial, final = 0.640697 5.7121e-11 Final line search alpha, max atom move = 1 5.7121e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75943 | 0.75943 | 0.75943 | 0.0 | 84.41 Neigh | 0.03377 | 0.03377 | 0.03377 | 0.0 | 3.75 Comm | 0.02664 | 0.02664 | 0.02664 | 0.0 | 2.96 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.09 Other | | 0.07894 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 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 : 392329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392329 -514.73235 -514.73235 -191.25223 183.05447 180.44839 -937.25954 -514.73235 0 392400 -514.7347 -514.7347 -14.208435 -14.000947 -20.443217 -8.1811401 -514.7347 0 392500 -514.73474 -514.73474 13.877861 19.99689 18.946815 2.6898793 -514.73474 0 392600 -514.73474 -514.73474 -5.3401147 -6.9961728 -6.3269703 -2.697201 -514.73474 0 392700 -514.73474 -514.73474 0.20722051 -0.030474131 1.0312808 -0.37914512 -514.73474 0 392800 -514.73474 -514.73474 0.080572246 0.25354975 0.044535523 -0.056368533 -514.73474 0 392900 -514.73474 -514.73474 0.028707485 -0.020887556 0.069283862 0.037726148 -514.73474 0 392963 -514.73474 -514.73474 -0.0015937628 -0.0016461336 -0.0021198585 -0.0010152965 -514.73474 0 Loop time of 0.804459 on 1 procs for 634 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 = -514.732348343 -514.734741498 -514.734741498 Force two-norm initial, final = 0.814617 5.7598e-06 Force max component initial, final = 0.740467 1.67446e-06 Final line search alpha, max atom move = 1 1.67446e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61488 | 0.61488 | 0.61488 | 0.0 | 76.43 Neigh | 0.099099 | 0.099099 | 0.099099 | 0.0 | 12.32 Comm | 0.025583 | 0.025583 | 0.025583 | 0.0 | 3.18 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.08 Other | | 0.06413 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20142 ave 20142 max 20142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20142 Ave neighs/atom = 173.638 Neighbor list builds = 200 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392963 -514.83066 -514.83066 -219.89857 258.89729 134.7036 -1053.2966 -514.83066 0 393000 -514.83357 -514.83357 -43.526712 -101.05287 -78.06916 48.541898 -514.83357 0 393100 -514.83374 -514.83374 -16.161931 -0.71514157 -5.2392425 -42.531409 -514.83374 0 393200 -514.83377 -514.83377 -9.271493 -1.369984 -3.2277548 -23.21674 -514.83377 0 393300 -514.83378 -514.83378 -3.8891173 0.052862669 -0.23796232 -11.482252 -514.83378 0 393400 -514.83378 -514.83378 -0.14990359 -0.16754277 -0.1666777 -0.11549029 -514.83378 0 393500 -514.83378 -514.83378 -0.13480566 -0.37254428 -0.00065309256 -0.031219606 -514.83378 0 393600 -514.83378 -514.83378 -0.0060498237 -0.027961076 0.012137209 -0.0023256038 -514.83378 0 393609 -514.83378 -514.83378 0.0077990528 0.0026928399 0.011224426 0.0094798925 -514.83378 0 Loop time of 0.950578 on 1 procs for 646 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 = -514.830657427 -514.833780259 -514.833780259 Force two-norm initial, final = 0.918256 1.18203e-05 Force max component initial, final = 0.832049 8.86527e-06 Final line search alpha, max atom move = 1 8.86527e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64383 | 0.64383 | 0.64383 | 0.0 | 67.73 Neigh | 0.20355 | 0.20355 | 0.20355 | 0.0 | 21.41 Comm | 0.034757 | 0.034757 | 0.034757 | 0.0 | 3.66 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.07 Other | | 0.06764 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 Neighbor list builds = 392 Dangerous builds = 326 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393609 -514.94178 -514.94178 -247.62549 356.05417 85.234381 -1184.165 -514.94178 0 393700 -514.94567 -514.94567 32.572816 67.442633 18.805517 11.470298 -514.94567 0 393800 -514.94568 -514.94568 0.02622621 0.0055817208 -0.27547595 0.34857286 -514.94568 0 393900 -514.94568 -514.94568 0.090528711 0.085097282 -0.074057735 0.26054659 -514.94568 0 393986 -514.94568 -514.94568 0.00069637878 -0.00043511036 0.00036789223 0.0021563545 -514.94568 0 Loop time of 0.461629 on 1 procs for 377 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 = -514.941782273 -514.945682881 -514.945682881 Force two-norm initial, final = 1.03826 8.06284e-06 Force max component initial, final = 0.935321 1.97568e-06 Final line search alpha, max atom move = 1 1.97568e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36572 | 0.36572 | 0.36572 | 0.0 | 79.22 Neigh | 0.043428 | 0.043428 | 0.043428 | 0.0 | 9.41 Comm | 0.013832 | 0.013832 | 0.013832 | 0.0 | 3.00 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.01 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.08 Other | | 0.03822 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 76 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 : 393986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393986 -515.05925 -515.05925 -210.4217 552.86506 73.951088 -1258.0812 -515.05925 0 394000 -515.06304 -515.06304 22.66118 0.83243368 -103.95682 171.10792 -515.06304 0 394100 -515.06356 -515.06356 6.7717734 28.669783 31.146753 -39.501216 -515.06356 0 394200 -515.06359 -515.06359 0.64003223 0.41274942 0.40576664 1.1015806 -515.06359 0 394300 -515.06359 -515.06359 -0.071344067 -0.090847581 -0.19316536 0.069980742 -515.06359 0 394400 -515.06359 -515.06359 -0.0010049358 0.019199302 -0.0059679605 -0.016246149 -515.06359 0 394500 -515.06359 -515.06359 -7.5015968e-06 -3.6235534e-05 -2.2364855e-05 3.6095599e-05 -515.06359 0 394600 -515.06359 -515.06359 -2.1027142e-07 6.9937041e-07 -2.9266088e-07 -1.0375238e-06 -515.06359 0 394649 -515.06359 -515.06359 5.2088415e-08 2.1298588e-08 1.7624829e-08 1.1734183e-07 -515.06359 0 Loop time of 0.777435 on 1 procs for 663 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 = -515.059247447 -515.063589039 -515.063589039 Force two-norm initial, final = 1.14412 1.8909e-10 Force max component initial, final = 0.993584 9.26922e-11 Final line search alpha, max atom move = 1 9.26922e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63554 | 0.63554 | 0.63554 | 0.0 | 81.75 Neigh | 0.052774 | 0.052774 | 0.052774 | 0.0 | 6.79 Comm | 0.022952 | 0.022952 | 0.022952 | 0.0 | 2.95 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.08 Other | | 0.06535 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 104 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 : 394649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394649 -515.17409 -515.17409 -168.76588 692.82356 79.922366 -1279.0436 -515.17409 0 394700 -515.17839 -515.17839 3.0912344 27.221171 13.723541 -31.671009 -515.17839 0 394800 -515.17853 -515.17853 0.12735731 -4.2634181 0.87417113 3.7713189 -515.17853 0 394900 -515.17854 -515.17854 -0.32664639 -0.39560179 0.61674293 -1.2010803 -515.17854 0 395000 -515.17854 -515.17854 -0.14410593 -0.15610203 -0.14954341 -0.12667234 -515.17854 0 395100 -515.17854 -515.17854 -0.046747838 0.04557289 -0.024156791 -0.16165961 -515.17854 0 395200 -515.17854 -515.17854 -0.00012473577 0.00022162221 -0.00011617848 -0.00047965103 -515.17854 0 395300 -515.17854 -515.17854 -1.2557687e-05 -1.4163794e-05 5.7860367e-05 -8.1369632e-05 -515.17854 0 395400 -515.17854 -515.17854 5.5546183e-08 -2.2653509e-08 -9.5670275e-09 1.9885908e-07 -515.17854 0 395476 -515.17854 -515.17854 1.1314349e-08 -6.0960067e-08 1.9843658e-09 9.2918747e-08 -515.17854 0 Loop time of 0.995227 on 1 procs for 827 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 = -515.17409467 -515.17853564 -515.17853564 Force two-norm initial, final = 1.20276 8.79067e-11 Force max component initial, final = 1.01005 7.33971e-11 Final line search alpha, max atom move = 1 7.33971e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82534 | 0.82534 | 0.82534 | 0.0 | 82.93 Neigh | 0.054477 | 0.054477 | 0.054477 | 0.0 | 5.47 Comm | 0.029112 | 0.029112 | 0.029112 | 0.0 | 2.93 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 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: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 108 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 : 395476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395476 -515.27597 -515.27597 -200.63553 627.2344 54.391914 -1283.5329 -515.27597 0 395500 -515.27999 -515.27999 -59.206027 -66.436931 -144.7888 33.607654 -515.27999 0 395600 -515.28046 -515.28046 2.7523731 8.0243948 -5.9154445 6.148169 -515.28046 0 395700 -515.28047 -515.28047 -0.12523436 -0.27413444 -0.31076591 0.20919726 -515.28047 0 395800 -515.28047 -515.28047 -0.055813977 -0.032680499 -0.08785623 -0.046905202 -515.28047 0 395804 -515.28047 -515.28047 -0.020088019 0.020912442 -0.018051513 -0.063124985 -515.28047 0 Loop time of 0.408655 on 1 procs for 328 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 = -515.275972072 -515.28046657 -515.28046657 Force two-norm initial, final = 1.17867 7.46004e-05 Force max component initial, final = 1.01353 4.98593e-05 Final line search alpha, max atom move = 1 4.98593e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31577 | 0.31577 | 0.31577 | 0.0 | 77.27 Neigh | 0.047693 | 0.047693 | 0.047693 | 0.0 | 11.67 Comm | 0.012863 | 0.012863 | 0.012863 | 0.0 | 3.15 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.08 Other | | 0.03193 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 96 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 : 395804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395804 -515.3572 -515.3572 -321.18585 369.96611 -28.712068 -1304.8116 -515.3572 0 395900 -515.3619 -515.3619 10.567072 20.296992 4.5793613 6.8248635 -515.3619 0 396000 -515.36193 -515.36193 8.9672853 9.6743072 10.250381 6.9771676 -515.36193 0 396100 -515.36193 -515.36193 -0.019071403 0.077131929 0.15523306 -0.28957919 -515.36193 0 396200 -515.36193 -515.36193 -0.32746104 -0.63206041 -0.080778669 -0.26954404 -515.36193 0 396264 -515.36193 -515.36193 -0.026192411 -0.059779304 -0.012825525 -0.0059724053 -515.36193 0 Loop time of 0.555511 on 1 procs for 460 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 = -515.357202158 -515.361926043 -515.361926043 Force two-norm initial, final = 1.12074 4.927e-05 Force max component initial, final = 1.03024 4.71801e-05 Final line search alpha, max atom move = 1 4.71801e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45055 | 0.45055 | 0.45055 | 0.0 | 81.11 Neigh | 0.041685 | 0.041685 | 0.041685 | 0.0 | 7.50 Comm | 0.016622 | 0.016622 | 0.016622 | 0.0 | 2.99 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.08 Other | | 0.0461 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 396264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396264 -515.41434 -515.41434 -424.98941 107.4879 -135.68064 -1246.7755 -515.41434 0 396300 -515.41831 -515.41831 -42.924746 41.649438 -103.28088 -67.142793 -515.41831 0 396400 -515.41857 -515.41857 -36.722458 -41.376086 0.91424451 -69.705533 -515.41857 0 396500 -515.41859 -515.41859 2.198578 1.7540167 7.0004656 -2.1587481 -515.41859 0 396600 -515.41859 -515.41859 0.80972645 1.0448587 0.59678106 0.78753963 -515.41859 0 396685 -515.41859 -515.41859 -0.066202454 -0.075900891 -0.044958726 -0.077747743 -515.41859 0 Loop time of 0.554089 on 1 procs for 421 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 = -515.414341279 -515.418588226 -515.418588226 Force two-norm initial, final = 1.03906 0.000111556 Force max component initial, final = 0.984241 6.13823e-05 Final line search alpha, max atom move = 1 6.13823e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4138 | 0.4138 | 0.4138 | 0.0 | 74.68 Neigh | 0.080082 | 0.080082 | 0.080082 | 0.0 | 14.45 Comm | 0.01793 | 0.01793 | 0.01793 | 0.0 | 3.24 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.08 Other | | 0.04172 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 Neighbor list builds = 160 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396685 -515.44077 -515.44077 -277.10273 38.006253 -155.62876 -713.68569 -515.44077 0 396700 -515.44256 -515.44256 -101.61696 -163.43209 -33.393753 -108.02502 -515.44256 0 396800 -515.44277 -515.44277 -22.305208 -33.515113 -31.559474 -1.8410382 -515.44277 0 396900 -515.44279 -515.44279 -14.02073 -22.520009 -22.856153 3.313973 -515.44279 0 397000 -515.4428 -515.4428 -7.6071441 -12.734567 -13.035667 2.9488017 -515.4428 0 397100 -515.44281 -515.44281 -1.6395337 -1.4000573 -2.1652796 -1.3532641 -515.44281 0 397200 -515.44281 -515.44281 -0.66549237 -0.50431801 -1.3556952 -0.13646392 -515.44281 0 397300 -515.44282 -515.44282 -0.13573907 -0.20969089 -0.17562217 -0.021904155 -515.44282 0 397400 -515.44282 -515.44282 -0.13806313 -0.14435447 -0.13196921 -0.13786572 -515.44282 0 397500 -515.44282 -515.44282 -2.1034849e-06 8.6099718e-05 -8.6053087e-05 -6.3570858e-06 -515.44282 0 397600 -515.44282 -515.44282 -2.6822754e-08 -1.610925e-06 2.187403e-06 -6.5694631e-07 -515.44282 0 397621 -515.44282 -515.44282 8.5381162e-07 1.0324732e-06 8.4409947e-07 6.8486222e-07 -515.44282 0 Loop time of 1.30966 on 1 procs for 936 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 = -515.440774864 -515.442815044 -515.442815044 Force two-norm initial, final = 0.612777 1.20174e-09 Force max component initial, final = 0.563267 8.14657e-10 Final line search alpha, max atom move = 1 8.14657e-10 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90405 | 0.90405 | 0.90405 | 0.0 | 69.03 Neigh | 0.26557 | 0.26557 | 0.26557 | 0.0 | 20.28 Comm | 0.045346 | 0.045346 | 0.045346 | 0.0 | 3.46 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.07 Other | | 0.09354 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 Neighbor list builds = 496 Dangerous builds = 419 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397621 -515.42661 -515.42661 77.540447 68.387628 -77.815405 242.04912 -515.42661 0 397700 -515.42794 -515.42794 15.958616 22.314002 14.071049 11.490796 -515.42794 0 397800 -515.42797 -515.42797 -1.6030551 7.1725331 1.8662542 -13.847953 -515.42797 0 397900 -515.42798 -515.42798 -0.21312873 -0.4755858 -0.0644246 -0.099375792 -515.42798 0 398000 -515.42798 -515.42798 0.00031296508 -0.00031579555 0.00044093879 0.00081375199 -515.42798 0 398100 -515.42798 -515.42798 4.2678923e-06 4.0129926e-06 5.5677711e-06 3.2229131e-06 -515.42798 0 398200 -515.42798 -515.42798 6.3792957e-07 -3.8263015e-07 7.5652498e-07 1.5398939e-06 -515.42798 0 398230 -515.42798 -515.42798 -1.0574092e-08 2.2539169e-08 2.1251293e-08 -7.5512738e-08 -515.42798 0 Loop time of 0.72613 on 1 procs for 609 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 = -515.426608226 -515.427975206 -515.427975206 Force two-norm initial, final = 0.285707 7.04706e-11 Force max component initial, final = 0.191004 5.95872e-11 Final line search alpha, max atom move = 1 5.95872e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60576 | 0.60576 | 0.60576 | 0.0 | 83.42 Neigh | 0.036871 | 0.036871 | 0.036871 | 0.0 | 5.08 Comm | 0.020816 | 0.020816 | 0.020816 | 0.0 | 2.87 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.09 Other | | 0.06187 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 398230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398230 -515.37328 -515.37328 337.30404 9.9855912 -12.72947 1014.656 -515.37328 0 398300 -515.37695 -515.37695 -17.857109 -17.948873 -24.053893 -11.568563 -515.37695 0 398400 -515.37698 -515.37698 -2.4646229 -10.668786 -0.80155439 4.0764715 -515.37698 0 398500 -515.37698 -515.37698 0.54035622 1.102393 0.50872514 0.0099505392 -515.37698 0 398600 -515.37698 -515.37698 -0.08892809 -0.11532069 -0.029444596 -0.12201898 -515.37698 0 398672 -515.37698 -515.37698 0.0011212774 0.0047933493 -0.0036255749 0.0021960578 -515.37698 0 Loop time of 0.504309 on 1 procs for 442 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 = -515.373276471 -515.376976798 -515.376976798 Force two-norm initial, final = 0.868234 5.28642e-06 Force max component initial, final = 0.800712 3.78366e-06 Final line search alpha, max atom move = 1 3.78366e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42125 | 0.42125 | 0.42125 | 0.0 | 83.53 Neigh | 0.026066 | 0.026066 | 0.026066 | 0.0 | 5.17 Comm | 0.014507 | 0.014507 | 0.014507 | 0.0 | 2.88 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.08 Other | | 0.04199 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 398672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398672 -515.29206 -515.29206 351.29005 -241.14535 -27.227443 1322.2429 -515.29206 0 398700 -515.29711 -515.29711 -18.728605 -20.383475 -12.927091 -22.875248 -515.29711 0 398800 -515.29731 -515.29731 -4.5404729 -6.8093426 -0.28471884 -6.5273572 -515.29731 0 398900 -515.29731 -515.29731 -0.40238729 -0.14140034 -0.91133056 -0.15443095 -515.29731 0 399000 -515.29731 -515.29731 -0.14244752 -0.075302096 -0.12930514 -0.22273532 -515.29731 0 399100 -515.29731 -515.29731 0.004627975 0.0059908506 0.0022670527 0.0056260218 -515.29731 0 399119 -515.29731 -515.29731 -0.00057183767 -0.0042262725 -0.00018735204 0.0026981115 -515.29731 0 Loop time of 0.521551 on 1 procs for 447 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 = -515.2920556 -515.297311337 -515.297311337 Force two-norm initial, final = 1.13647 3.98177e-06 Force max component initial, final = 1.04363 3.33693e-06 Final line search alpha, max atom move = 1 3.33693e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43881 | 0.43881 | 0.43881 | 0.0 | 84.14 Neigh | 0.022557 | 0.022557 | 0.022557 | 0.0 | 4.32 Comm | 0.014852 | 0.014852 | 0.014852 | 0.0 | 2.85 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.09 Other | | 0.04475 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 399119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399119 -515.18893 -515.18893 204.36397 -600.52319 -105.64532 1319.2604 -515.18893 0 399200 -515.1939 -515.1939 -0.76349788 -2.5369925 -9.0617915 9.3082903 -515.1939 0 399300 -515.19393 -515.19393 -0.43392153 -0.79677148 1.3085006 -1.8134937 -515.19393 0 399400 -515.19393 -515.19393 -0.014223897 -0.043330584 -0.017667613 0.018326505 -515.19393 0 399500 -515.19393 -515.19393 0.029175644 0.013054324 -0.013532478 0.088005086 -515.19393 0 399550 -515.19393 -515.19393 -0.00019544975 -0.00038776969 -0.00018857819 -1.000136e-05 -515.19393 0 Loop time of 0.524079 on 1 procs for 431 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 = -515.188925116 -515.193927153 -515.193927153 Force two-norm initial, final = 1.21687 8.1372e-07 Force max component initial, final = 1.04145 3.06226e-07 Final line search alpha, max atom move = 1 3.06226e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42898 | 0.42898 | 0.42898 | 0.0 | 81.85 Neigh | 0.035007 | 0.035007 | 0.035007 | 0.0 | 6.68 Comm | 0.015412 | 0.015412 | 0.015412 | 0.0 | 2.94 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.09 Other | | 0.04414 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 399550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399550 -515.0694 -515.0694 118.09261 -808.74673 -142.66814 1305.6927 -515.0694 0 399600 -515.07415 -515.07415 0.53259264 -0.92318143 15.05815 -12.537191 -515.07415 0 399700 -515.0742 -515.0742 1.1596544 1.7827949 0.61280415 1.0833642 -515.0742 0 399800 -515.07421 -515.07421 0.3000338 0.28260303 0.31118225 0.30631612 -515.07421 0 399900 -515.07421 -515.07421 0.10902319 0.14952212 0.079191775 0.098355682 -515.07421 0 400000 -515.07421 -515.07421 -0.0025224637 -0.0010812598 -0.0023406627 -0.0041454686 -515.07421 0 400100 -515.07421 -515.07421 -3.9225316e-05 -3.8503476e-05 -6.1257438e-05 -1.7915033e-05 -515.07421 0 400200 -515.07421 -515.07421 -1.4344833e-06 -1.3876361e-07 -1.7216676e-06 -2.4430185e-06 -515.07421 0 400250 -515.07421 -515.07421 -5.63609e-08 -6.9618467e-09 -1.1426747e-07 -4.7853385e-08 -515.07421 0 Loop time of 0.805725 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 = -515.0694033 -515.074205474 -515.074205474 Force two-norm initial, final = 1.28283 9.87332e-11 Force max component initial, final = 1.03082 9.02113e-11 Final line search alpha, max atom move = 1 9.02113e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68602 | 0.68602 | 0.68602 | 0.0 | 85.14 Neigh | 0.026328 | 0.026328 | 0.026328 | 0.0 | 3.27 Comm | 0.022414 | 0.022414 | 0.022414 | 0.0 | 2.78 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.09 Other | | 0.07012 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 400250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400250 -514.94345 -514.94345 151.90211 -739.81785 -134.52785 1330.052 -514.94345 0 400300 -514.9482 -514.9482 -31.250542 -50.244222 -39.072421 -4.4349817 -514.9482 0 400400 -514.94827 -514.94827 0.58870771 -0.88424734 0.067671615 2.5826988 -514.94827 0 400500 -514.94827 -514.94827 0.71398559 0.43311375 1.9431574 -0.23431438 -514.94827 0 400600 -514.94827 -514.94827 0.058912802 0.044148195 0.10156513 0.031025078 -514.94827 0 400700 -514.94827 -514.94827 -0.018916119 -0.021851414 -0.018387014 -0.01650993 -514.94827 0 400800 -514.94827 -514.94827 4.7006509e-06 4.2849529e-05 -3.2765935e-05 4.0183587e-06 -514.94827 0 400900 -514.94827 -514.94827 1.4136259e-06 1.4594923e-06 1.5854791e-06 1.1959062e-06 -514.94827 0 400992 -514.94827 -514.94827 2.3933874e-07 1.6965915e-07 2.4896893e-07 2.9938814e-07 -514.94827 0 Loop time of 0.862236 on 1 procs for 742 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 = -514.943454525 -514.948272263 -514.948272263 Force two-norm initial, final = 1.27338 3.3582e-10 Force max component initial, final = 1.05009 2.3631e-10 Final line search alpha, max atom move = 1 2.3631e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72934 | 0.72934 | 0.72934 | 0.0 | 84.59 Neigh | 0.032579 | 0.032579 | 0.032579 | 0.0 | 3.78 Comm | 0.024336 | 0.024336 | 0.024336 | 0.0 | 2.82 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.09 Other | | 0.07502 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 400992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400992 -514.82165 -514.82165 234.35821 -517.8076 -126.06884 1346.9511 -514.82165 0 401000 -514.82549 -514.82549 -194.41218 -461.92436 362.13436 -483.44654 -514.82549 0 401100 -514.8263 -514.8263 -5.6243494 -6.3514358 -5.8270448 -4.6945677 -514.8263 0 401200 -514.8263 -514.8263 0.84395415 1.4105684 0.16969968 0.9515944 -514.8263 0 401300 -514.8263 -514.8263 0.2190707 -0.21053578 0.45074769 0.41700019 -514.8263 0 401368 -514.8263 -514.8263 -0.21315213 -0.30667157 -0.078824909 -0.25395992 -514.8263 0 Loop time of 0.464179 on 1 procs for 376 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 = -514.821654218 -514.826304574 -514.826304574 Force two-norm initial, final = 1.21155 0.000353131 Force max component initial, final = 1.06351 0.000242213 Final line search alpha, max atom move = 1 0.000242213 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37931 | 0.37931 | 0.37931 | 0.0 | 81.72 Neigh | 0.031445 | 0.031445 | 0.031445 | 0.0 | 6.77 Comm | 0.013543 | 0.013543 | 0.013543 | 0.0 | 2.92 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.08 Other | | 0.03939 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 401368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401368 -514.71249 -514.71249 273.99916 -332.9837 -150.54179 1305.523 -514.71249 0 401400 -514.71646 -514.71646 20.717042 -15.152247 88.492594 -11.189221 -514.71646 0 401500 -514.71661 -514.71661 -0.76467263 -0.24775774 -1.399835 -0.64642514 -514.71661 0 401600 -514.71661 -514.71661 0.41092105 0.45046549 0.9612612 -0.17896354 -514.71661 0 401700 -514.71661 -514.71661 -0.04732377 -0.29740052 -0.32598777 0.48141698 -514.71661 0 401800 -514.71661 -514.71661 -0.022028928 -0.026991565 -0.02683619 -0.01225903 -514.71661 0 401900 -514.71661 -514.71661 0.0024976424 0.033733212 0.0033407118 -0.029580997 -514.71661 0 402000 -514.71661 -514.71661 9.8798721e-05 1.5098182e-05 4.0292536e-05 0.00024100544 -514.71661 0 402100 -514.71661 -514.71661 9.3922969e-05 0.0002579878 0.00025268977 -0.00022890866 -514.71661 0 402200 -514.71661 -514.71661 -8.0686829e-09 2.5902336e-09 -2.4528607e-08 -2.2676756e-09 -514.71661 0 402207 -514.71661 -514.71661 -1.0553649e-09 6.4861709e-10 -6.8745122e-09 3.0598003e-09 -514.71661 0 Loop time of 0.979769 on 1 procs for 839 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 = -514.712489037 -514.716611004 -514.716611004 Force two-norm initial, final = 1.13248 9.74343e-12 Force max component initial, final = 1.03092 5.42961e-12 Final line search alpha, max atom move = 1 5.42961e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82481 | 0.82481 | 0.82481 | 0.0 | 84.18 Neigh | 0.041975 | 0.041975 | 0.041975 | 0.0 | 4.28 Comm | 0.027679 | 0.027679 | 0.027679 | 0.0 | 2.83 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.09 Other | | 0.08419 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 402207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402207 -514.62274 -514.62274 280.50743 -215.94745 -191.3827 1248.8524 -514.62274 0 402300 -514.62619 -514.62619 30.439908 22.553105 20.577428 48.189191 -514.62619 0 402400 -514.6262 -514.6262 1.84913 4.869916 2.1117118 -1.4342378 -514.6262 0 402500 -514.6262 -514.6262 1.6125745 1.8840247 2.5910203 0.36267837 -514.6262 0 402600 -514.6262 -514.6262 0.0011946659 0.0015438984 0.0031085017 -0.0010684023 -514.6262 0 402700 -514.6262 -514.6262 2.9444259e-07 -4.1132145e-05 3.7934472e-07 4.1636129e-05 -514.6262 0 402800 -514.6262 -514.6262 1.9061713e-08 -1.7307936e-07 1.2041836e-07 1.0984614e-07 -514.6262 0 402851 -514.6262 -514.6262 -2.7183556e-08 -5.9865868e-09 -5.3350935e-08 -2.2213147e-08 -514.6262 0 Loop time of 0.727743 on 1 procs for 644 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 = -514.622743223 -514.626202697 -514.626202697 Force two-norm initial, final = 1.0633 4.7828e-11 Force max component initial, final = 0.98633 4.21464e-11 Final line search alpha, max atom move = 1 4.21464e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6174 | 0.6174 | 0.6174 | 0.0 | 84.84 Neigh | 0.026734 | 0.026734 | 0.026734 | 0.0 | 3.67 Comm | 0.020398 | 0.020398 | 0.020398 | 0.0 | 2.80 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.09 Other | | 0.06243 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 402851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402851 -514.55812 -514.55812 286.92855 -82.433151 -205.22159 1148.4404 -514.55812 0 402900 -514.56076 -514.56076 -7.8396966 -12.579515 -5.9373441 -5.0022307 -514.56076 0 403000 -514.56085 -514.56085 0.78319909 4.3685107 6.2663579 -8.2852714 -514.56085 0 403100 -514.56085 -514.56085 0.2722717 0.57086246 0.49803476 -0.25208213 -514.56085 0 403200 -514.56085 -514.56085 -0.062599856 0.044922713 -0.027625242 -0.20509704 -514.56085 0 403203 -514.56085 -514.56085 0.04848336 0.019389865 0.085329337 0.040730876 -514.56085 0 Loop time of 0.451809 on 1 procs for 352 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 = -514.558122155 -514.560849095 -514.560849095 Force two-norm initial, final = 0.964526 8.98697e-05 Force max component initial, final = 0.907188 6.74232e-05 Final line search alpha, max atom move = 1 6.74232e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36651 | 0.36651 | 0.36651 | 0.0 | 81.12 Neigh | 0.032745 | 0.032745 | 0.032745 | 0.0 | 7.25 Comm | 0.013613 | 0.013613 | 0.013613 | 0.0 | 3.01 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.09 Other | | 0.03845 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 403203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403203 -514.52095 -514.52095 254.15064 32.020512 -171.22226 901.65366 -514.52095 0 403300 -514.52263 -514.52263 -6.1448065 -5.6151935 -16.520494 3.7012677 -514.52263 0 403400 -514.52264 -514.52264 -1.2049973 -2.1175565 -1.188911 -0.30852441 -514.52264 0 403500 -514.52264 -514.52264 -1.4221685 -0.5977456 -2.673478 -0.99528191 -514.52264 0 403600 -514.52264 -514.52264 0.038994372 0.27799374 -0.10072215 -0.060288477 -514.52264 0 403700 -514.52264 -514.52264 0.00047779184 0.00014934938 -0.00059435632 0.0018783825 -514.52264 0 403726 -514.52264 -514.52264 0.00041114409 -0.0041079875 -0.018644778 0.023986197 -514.52264 0 Loop time of 0.599281 on 1 procs for 523 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 = -514.520949491 -514.522636889 -514.522636889 Force two-norm initial, final = 0.755249 2.44058e-05 Force max component initial, final = 0.71238 1.89502e-05 Final line search alpha, max atom move = 1 1.89502e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5028 | 0.5028 | 0.5028 | 0.0 | 83.90 Neigh | 0.027148 | 0.027148 | 0.027148 | 0.0 | 4.53 Comm | 0.017275 | 0.017275 | 0.017275 | 0.0 | 2.88 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.09 Other | | 0.05142 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 403726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403726 -514.50723 -514.50723 121.64121 10.943787 -97.521917 451.50175 -514.50723 0 403800 -514.50778 -514.50778 -19.869801 -52.756351 8.8341768 -15.68723 -514.50778 0 403900 -514.50779 -514.50779 2.5787883 1.856861 0.99205632 4.8874475 -514.50779 0 404000 -514.50779 -514.50779 1.5140839 1.4023582 0.95156831 2.188325 -514.50779 0 404100 -514.50779 -514.50779 -0.99988255 -1.483664 -1.1826813 -0.33330238 -514.50779 0 404200 -514.50779 -514.50779 -0.13683333 0.0031326032 -0.11666546 -0.29696713 -514.50779 0 404300 -514.50779 -514.50779 -0.090555821 -0.15227006 -0.081375244 -0.038022161 -514.50779 0 404400 -514.50779 -514.50779 -0.046065601 0.012257687 -0.056402238 -0.094052254 -514.50779 0 404500 -514.50779 -514.50779 0.0094062913 0.0087290028 0.010233688 0.0092561827 -514.50779 0 404600 -514.50779 -514.50779 0.00010362643 0.001225051 0.00051868675 -0.0014328585 -514.50779 0 404609 -514.50779 -514.50779 -0.00053457042 -0.0016096578 -0.00091833606 0.00092428256 -514.50779 0 Loop time of 1.0073 on 1 procs for 883 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 = -514.507228502 -514.507793538 -514.507793538 Force two-norm initial, final = 0.383686 1.66708e-06 Force max component initial, final = 0.356783 1.27206e-06 Final line search alpha, max atom move = 1 1.27206e-06 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86307 | 0.86307 | 0.86307 | 0.0 | 85.68 Neigh | 0.025402 | 0.025402 | 0.025402 | 0.0 | 2.52 Comm | 0.027958 | 0.027958 | 0.027958 | 0.0 | 2.78 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.10 Other | | 0.08969 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 404609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404609 -514.51092 -514.51092 7.6451565 -16.458464 14.949439 24.444494 -514.51092 0 404700 -514.51104 -514.51104 -16.063762 -6.0800905 -18.743341 -23.367855 -514.51104 0 404800 -514.51105 -514.51105 0.64750336 -1.0939083 2.9130289 0.12338948 -514.51105 0 404900 -514.51105 -514.51105 0.54672531 1.3615054 0.77473047 -0.49605998 -514.51105 0 405000 -514.51105 -514.51105 0.89524857 1.0857908 0.94922038 0.65073454 -514.51105 0 405100 -514.51105 -514.51105 -0.030911707 -0.047411556 -0.31016159 0.26483802 -514.51105 0 405200 -514.51105 -514.51105 -0.044427671 -0.029785696 -0.034698406 -0.06879891 -514.51105 0 405300 -514.51105 -514.51105 0.019250214 0.016668217 0.044220611 -0.0031381876 -514.51105 0 405400 -514.51105 -514.51105 -2.1271168e-05 -2.0181025e-05 -2.2750383e-05 -2.0882095e-05 -514.51105 0 405468 -514.51105 -514.51105 -7.143456e-08 -7.7938405e-08 -6.2564496e-08 -7.3800779e-08 -514.51105 0 Loop time of 0.968316 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 = -514.510921697 -514.511051031 -514.511051031 Force two-norm initial, final = 0.0601929 1.54801e-10 Force max component initial, final = 0.0210644 6.15938e-11 Final line search alpha, max atom move = 1 6.15938e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83313 | 0.83313 | 0.83313 | 0.0 | 86.04 Neigh | 0.020794 | 0.020794 | 0.020794 | 0.0 | 2.15 Comm | 0.0271 | 0.0271 | 0.0271 | 0.0 | 2.80 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.09 Other | | 0.08625 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 405468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405468 -514.53228 -514.53228 -93.751332 -28.640916 122.91703 -375.53011 -514.53228 0 405500 -514.53275 -514.53275 -43.284497 -64.526949 -35.195736 -30.130806 -514.53275 0 405600 -514.53279 -514.53279 -11.575326 -13.547635 -2.9130471 -18.265295 -514.53279 0 405700 -514.53279 -514.53279 7.2831256 7.6585067 10.957442 3.2334285 -514.53279 0 405800 -514.53279 -514.53279 -0.088725037 -1.1045076 0.35266152 0.485671 -514.53279 0 405900 -514.53279 -514.53279 -0.30073397 0.80327416 0.14583622 -1.8513123 -514.53279 0 406000 -514.53279 -514.53279 0.050008521 0.065281211 -0.04625617 0.13100052 -514.53279 0 406100 -514.53279 -514.53279 -0.093312435 -0.074554169 -0.052606108 -0.15277703 -514.53279 0 406200 -514.53279 -514.53279 -0.52474887 -0.59284439 -0.33371279 -0.64768944 -514.53279 0 406300 -514.53279 -514.53279 -0.0026507461 -0.0030476995 -0.0028635096 -0.0020410292 -514.53279 0 406400 -514.53279 -514.53279 -1.2191276e-05 -9.2095614e-05 3.7760602e-05 1.7761186e-05 -514.53279 0 406500 -514.53279 -514.53279 -2.9657725e-08 3.7841849e-08 -9.7478213e-08 -2.933681e-08 -514.53279 0 406600 -514.53279 -514.53279 -7.3161596e-09 -1.6560423e-08 -4.8697067e-09 -5.1834919e-10 -514.53279 0 406611 -514.53279 -514.53279 3.1888117e-08 8.2036293e-08 1.8285216e-08 -4.6571565e-09 -514.53279 0 Loop time of 1.23143 on 1 procs for 1143 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 = -514.532283441 -514.532793919 -514.532793919 Force two-norm initial, final = 0.335276 7.20151e-11 Force max component initial, final = 0.296773 6.48296e-11 Final line search alpha, max atom move = 1 6.48296e-11 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0635 | 1.0635 | 1.0635 | 0.0 | 86.36 Neigh | 0.025131 | 0.025131 | 0.025131 | 0.0 | 2.04 Comm | 0.033925 | 0.033925 | 0.033925 | 0.0 | 2.75 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.09 Other | | 0.1075 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 406611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406611 -514.57666 -514.57666 -171.70817 10.464461 189.52389 -715.11287 -514.57666 0 406700 -514.57802 -514.57802 -5.9331319 -2.8615342 -7.9514708 -6.9863907 -514.57802 0 406800 -514.57802 -514.57802 -1.456729 -1.1443832 -0.10210904 -3.1236948 -514.57802 0 406900 -514.57802 -514.57802 -0.1747021 0.039110853 0.95742282 -1.52064 -514.57802 0 407000 -514.57802 -514.57802 -0.0034543232 0.051733121 -0.18450912 0.12241303 -514.57802 0 407100 -514.57802 -514.57802 0.00030771964 -1.4071395e-06 0.00048594046 0.0004386256 -514.57802 0 407200 -514.57802 -514.57802 0.00010512824 9.2307688e-05 8.0665071e-05 0.00014241195 -514.57802 0 407254 -514.57802 -514.57802 -2.8117892e-08 -6.3088762e-07 -9.2993978e-08 6.3952792e-07 -514.57802 0 Loop time of 0.736005 on 1 procs for 643 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 = -514.576656637 -514.578023994 -514.578023994 Force two-norm initial, final = 0.617684 2.46903e-09 Force max component initial, final = 0.565101 6.28712e-10 Final line search alpha, max atom move = 1 6.28712e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62829 | 0.62829 | 0.62829 | 0.0 | 85.37 Neigh | 0.02163 | 0.02163 | 0.02163 | 0.0 | 2.94 Comm | 0.020694 | 0.020694 | 0.020694 | 0.0 | 2.81 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.09 Other | | 0.06461 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20290 ave 20290 max 20290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20290 Ave neighs/atom = 174.914 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 : 407254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407254 -514.64654 -514.64654 -197.20441 119.27295 210.56774 -921.45391 -514.64654 0 407300 -514.6487 -514.6487 -50.70221 -64.049645 -46.647273 -41.409712 -514.6487 0 407400 -514.64878 -514.64878 -0.083551375 -3.7666373 -1.8910404 5.4070236 -514.64878 0 407500 -514.64878 -514.64878 -0.5265752 -0.92349845 -1.0760282 0.41980103 -514.64878 0 407600 -514.64878 -514.64878 -0.95529443 -0.9536885 -1.3614313 -0.55076347 -514.64878 0 407700 -514.64878 -514.64878 -0.050267112 -0.036954302 -0.21975113 0.1059041 -514.64878 0 407716 -514.64878 -514.64878 0.00013191135 -0.0031544383 -0.0082798239 0.011829996 -514.64878 0 Loop time of 0.59558 on 1 procs for 462 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 = -514.64654311 -514.648777737 -514.648777737 Force two-norm initial, final = 0.795672 1.52301e-05 Force max component initial, final = 0.728072 9.3481e-06 Final line search alpha, max atom move = 1 9.3481e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47117 | 0.47117 | 0.47117 | 0.0 | 79.11 Neigh | 0.056001 | 0.056001 | 0.056001 | 0.0 | 9.40 Comm | 0.018421 | 0.018421 | 0.018421 | 0.0 | 3.09 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.06 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.09 Other | | 0.04913 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 Neighbor list builds = 100 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 : 407716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407716 -514.73864 -514.73864 -208.59025 217.00543 185.39934 -1028.1755 -514.73864 0 407800 -514.74151 -514.74151 -58.509783 -46.351036 0.15537778 -129.33369 -514.74151 0 407900 -514.74154 -514.74154 6.8057024 8.1625514 -5.5323169 17.786873 -514.74154 0 408000 -514.74155 -514.74155 -2.0058437 -0.70984195 -2.5293475 -2.7783417 -514.74155 0 408100 -514.74155 -514.74155 0.70990776 1.8310025 0.66396332 -0.36524256 -514.74155 0 408200 -514.74155 -514.74155 -0.0072682869 0.013396702 -0.020073876 -0.015127687 -514.74155 0 408300 -514.74155 -514.74155 5.7854699e-06 -9.4747074e-07 5.72903e-06 1.257485e-05 -514.74155 0 408400 -514.74155 -514.74155 -5.088515e-07 6.9974233e-06 5.0780612e-07 -9.0317839e-06 -514.74155 0 408480 -514.74155 -514.74155 2.4236652e-09 8.2412725e-09 4.5919694e-09 -5.5622462e-09 -514.74155 0 Loop time of 0.920256 on 1 procs for 764 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 = -514.738644842 -514.741545581 -514.741545581 Force two-norm initial, final = 0.894407 4.66996e-11 Force max component initial, final = 0.812295 1.14889e-11 Final line search alpha, max atom move = 1 1.14889e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74148 | 0.74148 | 0.74148 | 0.0 | 80.57 Neigh | 0.072747 | 0.072747 | 0.072747 | 0.0 | 7.91 Comm | 0.028074 | 0.028074 | 0.028074 | 0.0 | 3.05 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.09 Other | | 0.077 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20138 ave 20138 max 20138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20138 Ave neighs/atom = 173.603 Neighbor list builds = 142 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408480 -514.84704 -514.84704 -233.35919 300.3393 146.86817 -1147.2851 -514.84704 0 408500 -514.85031 -514.85031 -44.979411 -139.29502 -100.0494 104.40618 -514.85031 0 408600 -514.85069 -514.85069 26.624393 54.669763 5.5647352 19.638681 -514.85069 0 408700 -514.8507 -514.8507 -0.67145287 -1.7144326 0.002486429 -0.30241248 -514.8507 0 408800 -514.8507 -514.8507 1.5986253 2.8339498 1.1608785 0.8010476 -514.8507 0 408900 -514.8507 -514.8507 -0.054832586 -0.062580843 -0.044547653 -0.057369264 -514.8507 0 409000 -514.8507 -514.8507 -0.0059180696 0.01630599 -0.0044112613 -0.029648938 -514.8507 0 409079 -514.8507 -514.8507 0.0033978246 0.0026543704 -0.0023552454 0.0098943488 -514.8507 0 Loop time of 0.706277 on 1 procs for 599 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 = -514.847043713 -514.850704769 -514.850704769 Force two-norm initial, final = 1.00189 9.04632e-06 Force max component initial, final = 0.906287 7.81703e-06 Final line search alpha, max atom move = 1 7.81703e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57151 | 0.57151 | 0.57151 | 0.0 | 80.92 Neigh | 0.05314 | 0.05314 | 0.05314 | 0.0 | 7.52 Comm | 0.021186 | 0.021186 | 0.021186 | 0.0 | 3.00 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.08 Other | | 0.05974 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 409079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409079 -514.9657 -514.9657 -208.02852 482.17128 134.36676 -1240.6236 -514.9657 0 409100 -514.96954 -514.96954 -39.114019 -24.237323 59.4196 -152.52433 -514.96954 0 409200 -514.9699 -514.9699 0.83817168 -11.435763 31.449024 -17.498746 -514.9699 0 409300 -514.96994 -514.96994 0.21378259 -5.0845402 -3.2498629 8.9757509 -514.96994 0 409400 -514.96995 -514.96995 -8.5679733 -13.384859 -12.648528 0.32946678 -514.96995 0 409500 -514.96995 -514.96995 -0.26652146 -0.32036795 -0.008747088 -0.47044935 -514.96995 0 409600 -514.96995 -514.96995 -0.021319404 -0.048467806 -0.0038247741 -0.011665633 -514.96995 0 409700 -514.96995 -514.96995 -8.853026e-05 -7.3873803e-05 -0.000132771 -5.8945974e-05 -514.96995 0 409800 -514.96995 -514.96995 9.1920757e-08 -7.6712046e-06 7.70799e-06 2.389769e-07 -514.96995 0 409864 -514.96995 -514.96995 -1.2564989e-08 2.0399249e-08 -2.1231372e-08 -3.6862843e-08 -514.96995 0 Loop time of 0.994796 on 1 procs for 785 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 = -514.965697761 -514.969946786 -514.969946786 Force two-norm initial, final = 1.11525 5.23019e-11 Force max component initial, final = 0.979898 2.91217e-11 Final line search alpha, max atom move = 1 2.91217e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76401 | 0.76401 | 0.76401 | 0.0 | 76.80 Neigh | 0.11799 | 0.11799 | 0.11799 | 0.0 | 11.86 Comm | 0.031937 | 0.031937 | 0.031937 | 0.0 | 3.21 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.08 Other | | 0.07985 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 222 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409864 -515.08693 -515.08693 -162.9021 670.66812 135.27951 -1294.6539 -515.08693 0 409900 -515.09127 -515.09127 18.227238 144.06776 -146.6809 57.294852 -515.09127 0 410000 -515.09149 -515.09149 1.5560492 1.1297509 1.8160672 1.7223296 -515.09149 0 410100 -515.09149 -515.09149 -0.19090828 -0.3129802 -0.13189573 -0.12784889 -515.09149 0 410200 -515.09149 -515.09149 -0.039381642 -0.056545551 -0.020712671 -0.040886704 -515.09149 0 410300 -515.09149 -515.09149 7.0331948e-06 -2.6184046e-06 -3.4254681e-06 2.7143457e-05 -515.09149 0 410325 -515.09149 -515.09149 5.5733414e-07 2.3262256e-06 2.272596e-06 -2.9268192e-06 -515.09149 0 Loop time of 0.52988 on 1 procs for 461 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 = -515.086928017 -515.091486431 -515.091486431 Force two-norm initial, final = 1.21127 6.01531e-09 Force max component initial, final = 1.02247 2.31213e-09 Final line search alpha, max atom move = 1 2.31213e-09 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43833 | 0.43833 | 0.43833 | 0.0 | 82.72 Neigh | 0.030809 | 0.030809 | 0.030809 | 0.0 | 5.81 Comm | 0.015562 | 0.015562 | 0.015562 | 0.0 | 2.94 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.08 Other | | 0.04464 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 410325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410325 -515.20104 -515.20104 -161.66716 706.36109 115.61017 -1306.9727 -515.20104 0 410400 -515.20564 -515.20564 25.500174 34.241046 -39.045335 81.304812 -515.20564 0 410500 -515.20568 -515.20568 -0.69382425 1.6148652 -1.8057783 -1.8905597 -515.20568 0 410600 -515.20569 -515.20569 -0.14656436 1.5442562 -0.78095088 -1.2029984 -515.20569 0 410700 -515.20569 -515.20569 0.094170273 0.098800894 -0.34126429 0.52497421 -515.20569 0 410800 -515.20569 -515.20569 0.058303025 0.090812321 0.034335957 0.049760796 -515.20569 0 410900 -515.20569 -515.20569 0.0015053061 0.0052905034 0.00057035107 -0.0013449363 -515.20569 0 411000 -515.20569 -515.20569 0.0036706276 0.0013119589 0.0078490539 0.00185087 -515.20569 0 411081 -515.20569 -515.20569 1.2606751e-06 0.00010083954 -7.635543e-05 -2.0702089e-05 -515.20569 0 Loop time of 0.843925 on 1 procs for 756 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 = -515.201035106 -515.205685202 -515.205685202 Force two-norm initial, final = 1.22815 1.02605e-07 Force max component initial, final = 1.03214 7.9604e-08 Final line search alpha, max atom move = 1 7.9604e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71897 | 0.71897 | 0.71897 | 0.0 | 85.19 Neigh | 0.025743 | 0.025743 | 0.025743 | 0.0 | 3.05 Comm | 0.024075 | 0.024075 | 0.024075 | 0.0 | 2.85 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.09 Other | | 0.07426 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 411081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411081 -515.29889 -515.29889 -275.74862 494.83417 35.320039 -1357.4001 -515.29889 0 411100 -515.30345 -515.30345 -145.9018 -74.200652 -182.78759 -180.71714 -515.30345 0 411200 -515.30385 -515.30385 0.69114558 15.162494 13.875458 -26.964515 -515.30385 0 411300 -515.30392 -515.30392 9.8993928 14.633989 14.766886 0.29730289 -515.30392 0 411400 -515.30392 -515.30392 4.7651865 -0.0062014288 0.078875471 14.222885 -515.30392 0 411500 -515.30393 -515.30393 0.02463269 0.19010974 -1.0547819 0.93857026 -515.30393 0 411600 -515.30393 -515.30393 -0.71937483 -0.87021226 -0.1560551 -1.1318571 -515.30393 0 411700 -515.30393 -515.30393 0.035203969 0.17708402 0.0092370139 -0.080709131 -515.30393 0 411800 -515.30393 -515.30393 -0.53078987 -0.88455606 -0.1370597 -0.57075385 -515.30393 0 411900 -515.30393 -515.30393 -0.00077428558 0.0026135151 -0.0053962867 0.00045991484 -515.30393 0 412000 -515.30393 -515.30393 -1.7119411e-05 -1.378734e-05 3.6675418e-05 -7.4246311e-05 -515.30393 0 412100 -515.30393 -515.30393 -3.4686001e-07 -4.8694016e-07 -1.1278022e-06 5.7416238e-07 -515.30393 0 412173 -515.30393 -515.30393 2.9005567e-08 -4.7689803e-09 5.6876482e-08 3.4909198e-08 -515.30393 0 Loop time of 1.42561 on 1 procs for 1092 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 = -515.298888219 -515.303926551 -515.303926551 Force two-norm initial, final = 1.19337 1.36419e-10 Force max component initial, final = 1.07189 4.49086e-11 Final line search alpha, max atom move = 1 4.49086e-11 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0961 | 1.0961 | 1.0961 | 0.0 | 76.89 Neigh | 0.1666 | 0.1666 | 0.1666 | 0.0 | 11.69 Comm | 0.04601 | 0.04601 | 0.04601 | 0.0 | 3.23 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.02 Modify | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.08 Other | | 0.1155 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 306 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412173 -515.37565 -515.37565 -432.29522 183.96568 -85.828152 -1395.0232 -515.37565 0 412200 -515.38082 -515.38082 -70.011199 65.564652 -311.00257 35.404318 -515.38082 0 412300 -515.3811 -515.3811 22.838081 27.076337 31.177825 10.260082 -515.3811 0 412400 -515.38112 -515.38112 10.433511 16.365903 15.859409 -0.92477934 -515.38112 0 412500 -515.38113 -515.38113 4.6220141 6.7000479 6.7412162 0.42477832 -515.38113 0 412600 -515.38113 -515.38113 -1.2953325 -0.25604738 -1.8599507 -1.7699995 -515.38113 0 412700 -515.38113 -515.38113 0.020363429 0.40539637 -0.2413011 -0.10300499 -515.38113 0 412800 -515.38113 -515.38113 0.055886765 0.11430003 0.15543348 -0.10207321 -515.38113 0 412900 -515.38113 -515.38113 -0.26827023 -0.24564382 -0.21738297 -0.34178391 -515.38113 0 413000 -515.38113 -515.38113 0.0040765098 -0.012749599 0.013217302 0.011761827 -515.38113 0 413094 -515.38113 -515.38113 7.0518417e-05 -0.00042769494 0.00093496756 -0.00029571737 -515.38113 0 Loop time of 1.21282 on 1 procs for 921 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 = -515.375648175 -515.381134997 -515.381134997 Force two-norm initial, final = 1.16528 9.71892e-07 Force max component initial, final = 1.10144 7.38061e-07 Final line search alpha, max atom move = 1 7.38061e-07 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87775 | 0.87775 | 0.87775 | 0.0 | 72.37 Neigh | 0.20187 | 0.20187 | 0.20187 | 0.0 | 16.64 Comm | 0.041033 | 0.041033 | 0.041033 | 0.0 | 3.38 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.08 Other | | 0.09104 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 397 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413094 -515.42856 -515.42856 -424.13409 19.876647 -150.68483 -1141.5941 -515.42856 0 413100 -515.43115 -515.43115 105.48905 100.18587 242.72501 -26.443741 -515.43115 0 413200 -515.43223 -515.43223 1.6796551 5.6670701 -1.9083664 1.2802618 -515.43223 0 413300 -515.43224 -515.43224 -0.90981322 -0.97426966 -0.83837227 -0.91679773 -515.43224 0 413400 -515.43224 -515.43224 -0.95966633 -3.0951199 0.14547042 0.070650494 -515.43224 0 413500 -515.43224 -515.43224 0.015272311 0.01280845 0.011108134 0.021900349 -515.43224 0 413513 -515.43224 -515.43224 -0.0011324401 -0.012257357 0.0048854399 0.0039745974 -515.43224 0 Loop time of 0.496037 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 = -515.428561111 -515.43224067 -515.43224067 Force two-norm initial, final = 0.950502 1.10448e-05 Force max component initial, final = 0.901117 9.6717e-06 Final line search alpha, max atom move = 1 9.6717e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40658 | 0.40658 | 0.40658 | 0.0 | 81.97 Neigh | 0.031995 | 0.031995 | 0.031995 | 0.0 | 6.45 Comm | 0.014958 | 0.014958 | 0.014958 | 0.0 | 3.02 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.08 Other | | 0.04198 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 413513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413513 -515.44643 -515.44643 -187.71676 -15.511759 -110.43717 -437.20135 -515.44643 0 413600 -515.44776 -515.44776 12.453748 -5.8082661 14.408241 28.761269 -515.44776 0 413700 -515.4478 -515.4478 -1.4481935 -1.0715861 -1.6518846 -1.6211098 -515.4478 0 413800 -515.44781 -515.44781 -1.0335543 -0.29368487 -1.7589755 -1.0480024 -515.44781 0 413900 -515.44781 -515.44781 0.021997937 -0.03914983 0.0042887334 0.10085491 -515.44781 0 414000 -515.44781 -515.44781 3.1419589e-05 -0.00010985746 -1.207411e-05 0.00021619033 -515.44781 0 414100 -515.44781 -515.44781 1.3520457e-05 9.2259905e-06 8.9506425e-06 2.2384739e-05 -515.44781 0 414188 -515.44781 -515.44781 3.5285677e-06 6.0652208e-06 9.1043385e-07 3.6100484e-06 -515.44781 0 Loop time of 0.765188 on 1 procs for 675 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 = -515.446432222 -515.447808339 -515.447808339 Force two-norm initial, final = 0.396931 5.66004e-09 Force max component initial, final = 0.34502 4.78569e-09 Final line search alpha, max atom move = 1 4.78569e-09 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63416 | 0.63416 | 0.63416 | 0.0 | 82.88 Neigh | 0.042996 | 0.042996 | 0.042996 | 0.0 | 5.62 Comm | 0.022444 | 0.022444 | 0.022444 | 0.0 | 2.93 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.09 Other | | 0.0648 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 414188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414188 -515.42146 -515.42146 192.39856 19.95543 -14.896966 572.13721 -515.42146 0 414200 -515.42336 -515.42336 -219.79204 -178.82364 -10.16592 -470.38656 -515.42336 0 414300 -515.42354 -515.42354 18.286897 33.130701 8.9388284 12.791162 -515.42354 0 414400 -515.42356 -515.42356 -7.2741036 -7.4271312 -5.3193097 -9.0758699 -515.42356 0 414500 -515.42356 -515.42356 1.8831948 2.7081849 0.48942585 2.4519737 -515.42356 0 414600 -515.42357 -515.42357 -0.030151222 -0.10588043 -0.010217797 0.025644564 -515.42357 0 414700 -515.42357 -515.42357 0.00023784425 0.0013538398 -0.010545391 0.0099050844 -515.42357 0 414714 -515.42357 -515.42357 0.028207694 0.030495877 0.022092316 0.032034888 -515.42357 0 Loop time of 0.63176 on 1 procs for 526 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 = -515.42146319 -515.423565083 -515.423565083 Force two-norm initial, final = 0.517187 4.60902e-05 Force max component initial, final = 0.451458 2.5277e-05 Final line search alpha, max atom move = 1 2.5277e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50736 | 0.50736 | 0.50736 | 0.0 | 80.31 Neigh | 0.051634 | 0.051634 | 0.051634 | 0.0 | 8.17 Comm | 0.019331 | 0.019331 | 0.019331 | 0.0 | 3.06 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.09 Other | | 0.05276 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 94 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 : 414714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414714 -515.36073 -515.36073 353.3185 -114.0093 9.5150281 1164.4498 -515.36073 0 414800 -515.36498 -515.36498 -86.912235 -55.311532 -60.661582 -144.76359 -515.36498 0 414900 -515.36501 -515.36501 0.98129203 0.94422067 0.94720421 1.0524512 -515.36501 0 415000 -515.36501 -515.36501 0.35582411 0.44315819 0.29190927 0.33240486 -515.36501 0 415100 -515.36501 -515.36501 -0.20666971 0.52841059 -0.70526008 -0.44315963 -515.36501 0 415200 -515.36501 -515.36501 -0.00084783856 0.0013178139 -0.00016051766 -0.0037008119 -515.36501 0 415300 -515.36501 -515.36501 -3.6440656e-05 -5.9309684e-05 -8.4857366e-05 3.4845082e-05 -515.36501 0 415310 -515.36501 -515.36501 -0.00026483088 0.0011811077 -0.00055533339 -0.0014202669 -515.36501 0 Loop time of 0.672265 on 1 procs for 596 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 = -515.360732621 -515.365006063 -515.365006063 Force two-norm initial, final = 0.992467 1.52647e-06 Force max component initial, final = 0.918927 1.12069e-06 Final line search alpha, max atom move = 1 1.12069e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55618 | 0.55618 | 0.55618 | 0.0 | 82.73 Neigh | 0.038692 | 0.038692 | 0.038692 | 0.0 | 5.76 Comm | 0.019851 | 0.019851 | 0.019851 | 0.0 | 2.95 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.09 Other | | 0.05681 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 415310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415310 -515.2739 -515.2739 269.12831 -441.69828 -44.504542 1293.5877 -515.2739 0 415400 -515.27868 -515.27868 15.093872 12.986051 8.5281702 23.767395 -515.27868 0 415500 -515.27868 -515.27868 -1.3598094 2.154217 -0.37024511 -5.8634002 -515.27868 0 415600 -515.27868 -515.27868 0.14771429 0.49091568 -0.060107445 0.012334625 -515.27868 0 415700 -515.27868 -515.27868 -0.16616651 0.31460183 -0.89090422 0.077802854 -515.27868 0 415800 -515.27868 -515.27868 4.24148e-05 0.00081647276 -0.00099276889 0.00030354053 -515.27868 0 415900 -515.27868 -515.27868 9.8384406e-05 0.00029829883 -0.00013797439 0.00013482878 -515.27868 0 416000 -515.27868 -515.27868 -2.8390914e-06 4.6723629e-06 -9.7014939e-06 -3.4881431e-06 -515.27868 0 416100 -515.27868 -515.27868 1.9460938e-08 2.1705718e-08 1.7276562e-08 1.9400534e-08 -515.27868 0 416149 -515.27868 -515.27868 1.5053554e-08 1.2814077e-08 1.8056207e-08 1.4290378e-08 -515.27868 0 Loop time of 0.951917 on 1 procs for 839 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 = -515.273902155 -515.278683613 -515.278683613 Force two-norm initial, final = 1.14877 2.5987e-11 Force max component initial, final = 1.02101 1.42525e-11 Final line search alpha, max atom move = 1 1.42525e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79953 | 0.79953 | 0.79953 | 0.0 | 83.99 Neigh | 0.04042 | 0.04042 | 0.04042 | 0.0 | 4.25 Comm | 0.027616 | 0.027616 | 0.027616 | 0.0 | 2.90 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.09 Other | | 0.0833 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 416149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416149 -515.16582 -515.16582 164.44247 -725.98001 -83.443477 1302.7509 -515.16582 0 416200 -515.17039 -515.17039 -70.437759 -125.86684 23.757972 -109.20441 -515.17039 0 416300 -515.17051 -515.17051 -10.004264 -1.8535141 -37.717392 9.5581135 -515.17051 0 416400 -515.17052 -515.17052 -1.502093 -1.354454 -1.8565184 -1.2953067 -515.17052 0 416500 -515.17052 -515.17052 -0.16628635 -0.28018947 -0.17756675 -0.041102839 -515.17052 0 416600 -515.17052 -515.17052 -0.0079766378 -0.0053968358 -0.01195224 -0.0065808377 -515.17052 0 416700 -515.17052 -515.17052 1.3553658e-05 -1.4206328e-05 -2.5407375e-05 8.0274677e-05 -515.17052 0 416800 -515.17052 -515.17052 2.0073244e-06 3.2080841e-06 1.2402962e-06 1.5735929e-06 -515.17052 0 416880 -515.17052 -515.17052 -2.7536377e-07 -3.9244484e-07 -3.2174363e-07 -1.1190284e-07 -515.17052 0 Loop time of 0.873877 on 1 procs for 731 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 = -515.165815422 -515.170515486 -515.170515486 Force two-norm initial, final = 1.24395 4.22798e-10 Force max component initial, final = 1.02836 3.09903e-10 Final line search alpha, max atom move = 1 3.09903e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72322 | 0.72322 | 0.72322 | 0.0 | 82.76 Neigh | 0.047663 | 0.047663 | 0.047663 | 0.0 | 5.45 Comm | 0.026082 | 0.026082 | 0.026082 | 0.0 | 2.98 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.09 Other | | 0.07599 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 90 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 : 416880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416880 -515.0451 -515.0451 153.73308 -777.78907 -78.67907 1317.6674 -515.0451 0 416900 -515.04956 -515.04956 -47.934428 159.80733 -45.632754 -257.97786 -515.04956 0 417000 -515.04982 -515.04982 15.367971 37.481951 -5.9729732 14.594936 -515.04982 0 417100 -515.04982 -515.04982 0.20959332 -0.92232778 0.55382064 0.9972871 -515.04982 0 417132 -515.04982 -515.04982 -0.12714502 -0.070021421 -0.17589635 -0.13551729 -515.04982 0 Loop time of 0.323189 on 1 procs for 252 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 = -515.045098281 -515.049820391 -515.049820391 Force two-norm initial, final = 1.27483 0.000298829 Force max component initial, final = 1.04019 0.000138855 Final line search alpha, max atom move = 1 0.000138855 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24799 | 0.24799 | 0.24799 | 0.0 | 76.73 Neigh | 0.038595 | 0.038595 | 0.038595 | 0.0 | 11.94 Comm | 0.010336 | 0.010336 | 0.010336 | 0.0 | 3.20 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.09 Other | | 0.02593 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 417132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417132 -514.96012 -514.96012 363.29166 7.7895591 -117.7327 1199.8181 -514.96012 0 417200 -514.9632 -514.9632 -10.887374 -70.499448 45.002948 -7.1656227 -514.9632 0 417300 -514.96325 -514.96325 4.2721704 0.48468389 6.6781413 5.653686 -514.96325 0 417400 -514.96326 -514.96326 -0.37826319 -0.46464348 -0.29923466 -0.37091143 -514.96326 0 417500 -514.96326 -514.96326 0.00065879182 0.0063609395 -0.0046182481 0.00023368405 -514.96326 0 417600 -514.96326 -514.96326 0.00057477871 0.00056827487 0.00049278466 0.00066327659 -514.96326 0 417604 -514.96326 -514.96326 0.00025368858 0.00018170364 0.00024727751 0.00033208457 -514.96326 0 Loop time of 0.561142 on 1 procs for 472 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 = -514.96011992 -514.963255516 -514.963255516 Force two-norm initial, final = 1.00148 3.57797e-07 Force max component initial, final = 0.94721 2.62148e-07 Final line search alpha, max atom move = 1 2.62148e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46221 | 0.46221 | 0.46221 | 0.0 | 82.37 Neigh | 0.034002 | 0.034002 | 0.034002 | 0.0 | 6.06 Comm | 0.016519 | 0.016519 | 0.016519 | 0.0 | 2.94 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.09 Other | | 0.04781 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 417604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417604 -514.83132 -514.83132 172.17303 -640.30366 -187.35528 1344.178 -514.83132 0 417700 -514.83614 -514.83614 -3.1116025 -8.1780971 -0.35022479 -0.80648549 -514.83614 0 417800 -514.83614 -514.83614 -0.20280502 0.54940473 0.18254522 -1.340365 -514.83614 0 417900 -514.83614 -514.83614 0.0049255743 -0.75590767 1.1962967 -0.42561227 -514.83614 0 418000 -514.83614 -514.83614 0.64775445 0.55602768 0.4667579 0.92047776 -514.83614 0 418100 -514.83614 -514.83614 -0.031954149 0.12078038 0.0079208969 -0.22456372 -514.83614 0 418185 -514.83614 -514.83614 0.02398219 -0.0099957746 0.064315529 0.017626816 -514.83614 0 Loop time of 0.668207 on 1 procs for 581 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 = -514.83131782 -514.836144606 -514.836144606 Force two-norm initial, final = 1.25285 5.50449e-05 Force max component initial, final = 1.06138 5.07887e-05 Final line search alpha, max atom move = 1 5.07887e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56613 | 0.56613 | 0.56613 | 0.0 | 84.72 Neigh | 0.023742 | 0.023742 | 0.023742 | 0.0 | 3.55 Comm | 0.019257 | 0.019257 | 0.019257 | 0.0 | 2.88 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.09 Other | | 0.05835 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 418185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418185 -514.7145 -514.7145 243.6903 -407.40622 -186.54091 1325.018 -514.7145 0 418200 -514.71848 -514.71848 -36.964204 12.118708 -80.264609 -42.746712 -514.71848 0 418300 -514.71893 -514.71893 -7.2509945 -11.053578 -3.7171398 -6.9822655 -514.71893 0 418400 -514.71893 -514.71893 -5.1182384 -13.303875 -3.3009509 1.2501108 -514.71893 0 418500 -514.71893 -514.71893 -0.094934938 0.00066767857 -0.21700127 -0.068471222 -514.71893 0 418593 -514.71893 -514.71893 -0.010127389 -0.0070998911 -0.0083655155 -0.01491676 -514.71893 0 Loop time of 0.480715 on 1 procs for 408 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 = -514.71449667 -514.718930639 -514.718930639 Force two-norm initial, final = 1.17013 1.7036e-05 Force max component initial, final = 1.04634 1.17776e-05 Final line search alpha, max atom move = 1 1.17776e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38787 | 0.38787 | 0.38787 | 0.0 | 80.69 Neigh | 0.03809 | 0.03809 | 0.03809 | 0.0 | 7.92 Comm | 0.014585 | 0.014585 | 0.014585 | 0.0 | 3.03 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.09 Other | | 0.03966 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 Neighbor list builds = 77 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 : 418593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418593 -514.61513 -514.61513 273.09533 -249.50862 -208.2453 1277.0399 -514.61513 0 418600 -514.61797 -514.61797 -20.781666 -105.72024 -106.39552 149.77077 -514.61797 0 418700 -514.61895 -514.61895 4.1295587 2.5923962 2.3348832 7.4613965 -514.61895 0 418800 -514.61896 -514.61896 0.42958019 0.057678304 0.34935928 0.88170299 -514.61896 0 418900 -514.61896 -514.61896 0.37589907 0.41231861 0.31253071 0.40284789 -514.61896 0 419000 -514.61896 -514.61896 0.43579204 0.18801834 0.57350393 0.54585386 -514.61896 0 419100 -514.61896 -514.61896 0.010701335 0.014324953 -0.0073957375 0.02517479 -514.61896 0 419200 -514.61896 -514.61896 1.8323121e-05 6.5080857e-05 -1.8660734e-05 8.5492392e-06 -514.61896 0 419300 -514.61896 -514.61896 3.4077041e-08 1.299139e-06 -1.1581155e-06 -3.8792316e-08 -514.61896 0 419363 -514.61896 -514.61896 -6.3624979e-08 -5.0744669e-08 -6.546525e-08 -7.4665018e-08 -514.61896 0 Loop time of 0.877476 on 1 procs for 770 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 = -514.6151335 -514.618959917 -514.618959917 Force two-norm initial, final = 1.09726 1.21649e-10 Force max component initial, final = 1.0086 5.89632e-11 Final line search alpha, max atom move = 1 5.89632e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74435 | 0.74435 | 0.74435 | 0.0 | 84.83 Neigh | 0.030217 | 0.030217 | 0.030217 | 0.0 | 3.44 Comm | 0.024665 | 0.024665 | 0.024665 | 0.0 | 2.81 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.09 Other | | 0.0773 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 419363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419363 -514.53951 -514.53951 276.6624 -134.62958 -226.38852 1191.0053 -514.53951 0 419400 -514.54249 -514.54249 -4.2756577 -23.708599 31.280611 -20.398985 -514.54249 0 419500 -514.5426 -514.5426 -0.55238641 6.7365947 -3.9623981 -4.4313558 -514.5426 0 419600 -514.54261 -514.54261 0.49356764 -0.44894022 0.36521324 1.5644299 -514.54261 0 419700 -514.54261 -514.54261 0.10575811 -0.9053671 -0.18997247 1.4126139 -514.54261 0 419800 -514.54261 -514.54261 0.17081193 -0.54953656 1.1549386 -0.092966219 -514.54261 0 419900 -514.54261 -514.54261 -0.0049241457 0.0022042291 -0.011389706 -0.00558696 -514.54261 0 419919 -514.54261 -514.54261 0.00013376229 -0.0032754378 0.0018161697 0.0018605549 -514.54261 0 Loop time of 0.681578 on 1 procs for 556 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 = -514.539507707 -514.542605828 -514.542605828 Force two-norm initial, final = 1.00939 4.01387e-06 Force max component initial, final = 0.94082 2.5879e-06 Final line search alpha, max atom move = 1 2.5879e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55932 | 0.55932 | 0.55932 | 0.0 | 82.06 Neigh | 0.042893 | 0.042893 | 0.042893 | 0.0 | 6.29 Comm | 0.020235 | 0.020235 | 0.020235 | 0.0 | 2.97 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.08 Other | | 0.05842 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 419919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419919 -514.49148 -514.49148 259.76445 -20.929847 -209.19221 1009.4154 -514.49148 0 420000 -514.49357 -514.49357 1.4761191 -4.5116104 5.3151238 3.6248439 -514.49357 0 420100 -514.49359 -514.49359 -0.32290138 -0.46090788 -0.58639545 0.078599178 -514.49359 0 420200 -514.49359 -514.49359 0.8038631 0.8766446 1.4178966 0.11704806 -514.49359 0 420300 -514.49359 -514.49359 -0.31354522 -0.58060323 0.28146348 -0.64149592 -514.49359 0 420400 -514.49359 -514.49359 -0.033613902 0.11992291 0.085463395 -0.306228 -514.49359 0 420500 -514.49359 -514.49359 -0.0089431808 -0.016250476 -0.047800542 0.037221475 -514.49359 0 420512 -514.49359 -514.49359 -0.049936559 -0.0011659876 -0.081457398 -0.067186291 -514.49359 0 Loop time of 0.684832 on 1 procs for 593 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 = -514.491476227 -514.493588346 -514.493588346 Force two-norm initial, final = 0.848946 8.55357e-05 Force max component initial, final = 0.797527 6.43758e-05 Final line search alpha, max atom move = 1 6.43758e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5762 | 0.5762 | 0.5762 | 0.0 | 84.14 Neigh | 0.028807 | 0.028807 | 0.028807 | 0.0 | 4.21 Comm | 0.019644 | 0.019644 | 0.019644 | 0.0 | 2.87 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.10 Other | | 0.0594 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 420512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420512 -514.46886 -514.46886 159.4751 -1.242187 -148.77251 628.44 -514.46886 0 420600 -514.46978 -514.46978 1.63402 1.4359076 1.9088033 1.5573493 -514.46978 0 420700 -514.46979 -514.46979 0.23539921 0.23741526 0.47480167 -0.0060192941 -514.46979 0 420800 -514.46979 -514.46979 -0.18000631 -0.13839653 -0.19468585 -0.20693657 -514.46979 0 420900 -514.46979 -514.46979 0.12593174 0.18355903 0.053719332 0.14051686 -514.46979 0 421000 -514.46979 -514.46979 -0.0041741276 -0.011735711 0.0050118711 -0.0057985434 -514.46979 0 421100 -514.46979 -514.46979 -5.7124152e-05 7.0633685e-05 2.2444797e-05 -0.00026445094 -514.46979 0 421200 -514.46979 -514.46979 1.3040475e-07 9.1431124e-07 5.1679515e-07 -1.0398921e-06 -514.46979 0 421279 -514.46979 -514.46979 6.7782391e-09 9.6156958e-08 -1.2621403e-07 5.0391789e-08 -514.46979 0 Loop time of 0.864236 on 1 procs for 767 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 = -514.468857424 -514.469788167 -514.469788167 Force two-norm initial, final = 0.533278 1.32916e-10 Force max component initial, final = 0.496611 9.97547e-11 Final line search alpha, max atom move = 1 9.97547e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73791 | 0.73791 | 0.73791 | 0.0 | 85.38 Neigh | 0.024604 | 0.024604 | 0.024604 | 0.0 | 2.85 Comm | 0.024364 | 0.024364 | 0.024364 | 0.0 | 2.82 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.09 Other | | 0.07642 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 421279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421279 -514.46502 -514.46502 44.179742 -19.398227 -42.504678 194.44213 -514.46502 0 421300 -514.46517 -514.46517 -10.887157 -7.8350327 -18.474163 -6.3522759 -514.46517 0 421400 -514.4652 -514.4652 8.1372227 1.4853263 4.9895694 17.936772 -514.4652 0 421500 -514.4652 -514.4652 3.4363904 2.0038838 3.3691339 4.9361536 -514.4652 0 421600 -514.4652 -514.4652 1.727179 1.4522515 1.0432649 2.6860208 -514.4652 0 421700 -514.4652 -514.4652 0.7812527 0.84084137 0.72847544 0.7744413 -514.4652 0 421800 -514.4652 -514.4652 0.67315044 1.2050626 1.2881922 -0.47380349 -514.4652 0 421900 -514.4652 -514.4652 0.046226378 0.037818904 0.064762363 0.036097865 -514.4652 0 422000 -514.4652 -514.4652 -0.013880113 -0.012589844 -0.013475397 -0.015575097 -514.4652 0 422100 -514.4652 -514.4652 -6.6090224e-07 -3.3004138e-06 1.8778154e-06 -5.6010837e-07 -514.4652 0 422200 -514.4652 -514.4652 -3.7101694e-08 -2.4901276e-08 -5.0083866e-08 -3.6319939e-08 -514.4652 0 422282 -514.4652 -514.4652 8.4547583e-09 -1.7506658e-08 2.5223643e-08 1.764729e-08 -514.4652 0 Loop time of 1.131 on 1 procs for 1003 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 = -514.465024595 -514.465201416 -514.465201416 Force two-norm initial, final = 0.1702 4.3157e-11 Force max component initial, final = 0.15367 1.99354e-11 Final line search alpha, max atom move = 1 1.99354e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97372 | 0.97372 | 0.97372 | 0.0 | 86.09 Neigh | 0.023388 | 0.023388 | 0.023388 | 0.0 | 2.07 Comm | 0.031418 | 0.031418 | 0.031418 | 0.0 | 2.78 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.09 Other | | 0.1012 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 422282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422282 -514.47732 -514.47732 -30.32399 5.729438 81.996043 -178.69745 -514.47732 0 422300 -514.47751 -514.47751 14.715991 16.76633 9.3340259 18.047619 -514.47751 0 422400 -514.47754 -514.47754 -0.5181541 0.11784725 -0.60812529 -1.0641843 -514.47754 0 422500 -514.47754 -514.47754 -0.80578211 -1.6940034 1.2350164 -1.9583594 -514.47754 0 422600 -514.47754 -514.47754 0.0066927335 0.0012924478 0.00018909351 0.018596659 -514.47754 0 422635 -514.47754 -514.47754 -0.0072202567 -0.046182717 0.021564883 0.0029570638 -514.47754 0 Loop time of 0.419964 on 1 procs for 353 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 = -514.477324139 -514.47754358 -514.47754358 Force two-norm initial, final = 0.173245 4.07922e-05 Force max component initial, final = 0.141231 3.64994e-05 Final line search alpha, max atom move = 1 3.64994e-05 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33538 | 0.33538 | 0.33538 | 0.0 | 79.86 Neigh | 0.037639 | 0.037639 | 0.037639 | 0.0 | 8.96 Comm | 0.012774 | 0.012774 | 0.012774 | 0.0 | 3.04 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.08 Other | | 0.03376 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 422635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422635 -514.50967 -514.50967 -124.56051 15.490504 173.66625 -562.83828 -514.50967 0 422700 -514.51058 -514.51058 -6.7313424 4.204451 -10.079922 -14.318556 -514.51058 0 422800 -514.5106 -514.5106 -0.55142033 -1.1473632 -0.50970666 0.0028088713 -514.5106 0 422900 -514.5106 -514.5106 0.078176941 0.12979668 -0.11100056 0.2157347 -514.5106 0 423000 -514.5106 -514.5106 0.001820606 0.0035349427 0.0023247185 -0.00039784322 -514.5106 0 423023 -514.5106 -514.5106 -0.0021362083 0.010540035 -0.038749947 0.021801286 -514.5106 0 Loop time of 0.428479 on 1 procs for 388 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 = -514.509667661 -514.510601662 -514.510601662 Force two-norm initial, final = 0.493071 3.64252e-05 Force max component initial, final = 0.44482 3.06197e-05 Final line search alpha, max atom move = 1 3.06197e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35403 | 0.35403 | 0.35403 | 0.0 | 82.63 Neigh | 0.026537 | 0.026537 | 0.026537 | 0.0 | 6.19 Comm | 0.01256 | 0.01256 | 0.01256 | 0.0 | 2.93 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.08 Other | | 0.0349 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 423023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423023 -514.56734 -514.56734 -190.52515 70.588588 217.48376 -859.64781 -514.56734 0 423100 -514.56925 -514.56925 3.6880507 1.0877036 0.0069838344 9.9694647 -514.56925 0 423200 -514.56927 -514.56927 -1.7180458 1.5606706 -2.791952 -3.9228559 -514.56927 0 423300 -514.56927 -514.56927 0.28575644 1.0267232 -0.7754328 0.60597889 -514.56927 0 423400 -514.56927 -514.56927 -0.20477832 -0.22966846 -0.076805348 -0.30786114 -514.56927 0 423500 -514.56927 -514.56927 -0.0056123901 -0.0091876444 -0.0022373754 -0.0054121504 -514.56927 0 423600 -514.56927 -514.56927 -0.00032869984 -0.0015677426 0.00072079632 -0.00013915328 -514.56927 0 423700 -514.56927 -514.56927 -0.00026782264 -0.00037095873 -0.0012046178 0.00077210862 -514.56927 0 423800 -514.56927 -514.56927 -3.8162127e-07 -2.8150965e-06 8.6209868e-07 8.0813396e-07 -514.56927 0 423846 -514.56927 -514.56927 -4.1524534e-09 4.0929041e-08 -3.7558544e-08 -1.5827857e-08 -514.56927 0 Loop time of 0.906487 on 1 procs for 823 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 = -514.567343325 -514.569267737 -514.569267737 Force two-norm initial, final = 0.740996 6.68185e-11 Force max component initial, final = 0.67933 3.234e-11 Final line search alpha, max atom move = 1 3.234e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76641 | 0.76641 | 0.76641 | 0.0 | 84.55 Neigh | 0.035669 | 0.035669 | 0.035669 | 0.0 | 3.93 Comm | 0.02594 | 0.02594 | 0.02594 | 0.0 | 2.86 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.09 Other | | 0.0775 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 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 : 423846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423846 -514.65046 -514.65046 -213.23888 160.56601 215.31463 -1015.5973 -514.65046 0 423900 -514.65312 -514.65312 -12.529139 -3.4934496 -22.832398 -11.261568 -514.65312 0 424000 -514.65319 -514.65319 -2.5938183 -2.4649781 -2.5094837 -2.806993 -514.65319 0 424100 -514.65319 -514.65319 -0.073982764 0.023878482 -0.013835199 -0.23199158 -514.65319 0 424200 -514.65319 -514.65319 -0.0071801597 0.1742317 -0.2354323 0.039660115 -514.65319 0 424300 -514.65319 -514.65319 -0.0011000322 -0.009420163 -0.0043685695 0.010488636 -514.65319 0 424400 -514.65319 -514.65319 3.7568468e-06 9.302144e-07 -1.229662e-06 1.1569988e-05 -514.65319 0 424500 -514.65319 -514.65319 -8.6594235e-08 -8.0241812e-08 -9.0828828e-08 -8.8712064e-08 -514.65319 0 424523 -514.65319 -514.65319 3.3678122e-09 -1.7416675e-09 -1.6683924e-09 1.3513496e-08 -514.65319 0 Loop time of 0.77878 on 1 procs for 677 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 = -514.650458576 -514.653194802 -514.653194802 Force two-norm initial, final = 0.877634 2.04974e-11 Force max component initial, final = 0.80246 1.06786e-11 Final line search alpha, max atom move = 1 1.06786e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65204 | 0.65204 | 0.65204 | 0.0 | 83.73 Neigh | 0.037508 | 0.037508 | 0.037508 | 0.0 | 4.82 Comm | 0.022301 | 0.022301 | 0.022301 | 0.0 | 2.86 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.09 Other | | 0.0661 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20142 ave 20142 max 20142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20142 Ave neighs/atom = 173.638 Neighbor list builds = 72 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 : 424523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424523 -514.75385 -514.75385 -225.15809 250.37686 191.9856 -1117.8367 -514.75385 0 424600 -514.75718 -514.75718 -50.446745 -85.555136 -80.340074 14.554974 -514.75718 0 424700 -514.75725 -514.75725 -16.92822 -25.486044 -24.284017 -1.0145996 -514.75725 0 424800 -514.75727 -514.75727 -7.9818286 -13.018176 -12.320126 1.3928166 -514.75727 0 424900 -514.75728 -514.75728 -1.9199849 -0.32919818 -3.9547688 -1.4759876 -514.75728 0 425000 -514.75728 -514.75728 0.1321758 0.083822907 0.16096881 0.15173568 -514.75728 0 425100 -514.75728 -514.75728 0.003171927 -0.011426009 0.0026205439 0.018321246 -514.75728 0 425131 -514.75728 -514.75728 -0.02776549 -0.037171627 -0.029763245 -0.016361598 -514.75728 0 Loop time of 0.969016 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 = -514.753846659 -514.757278848 -514.757278848 Force two-norm initial, final = 0.973023 4.36797e-05 Force max component initial, final = 0.883123 2.93609e-05 Final line search alpha, max atom move = 1 2.93609e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59917 | 0.59917 | 0.59917 | 0.0 | 61.83 Neigh | 0.26802 | 0.26802 | 0.26802 | 0.0 | 27.66 Comm | 0.037302 | 0.037302 | 0.037302 | 0.0 | 3.85 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.06 Other | | 0.06375 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 Neighbor list builds = 510 Dangerous builds = 467 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425131 -514.87118 -514.87118 -213.32583 401.89115 180.2572 -1222.1258 -514.87118 0 425200 -514.87521 -514.87521 4.4148347 -60.740826 51.818148 22.167182 -514.87521 0 425300 -514.87529 -514.87529 -15.591666 -21.39753 -19.43443 -5.9430386 -514.87529 0 425400 -514.8753 -514.8753 -2.4567839 -3.324195 0.83771002 -4.8838667 -514.8753 0 425500 -514.8753 -514.8753 -0.15953971 -0.044317201 -0.30783959 -0.12646234 -514.8753 0 425600 -514.8753 -514.8753 -0.0017750095 -0.0086517515 0.0059170579 -0.0025903349 -514.8753 0 425700 -514.8753 -514.8753 -0.0030266931 -0.0034043713 -0.002291304 -0.0033844041 -514.8753 0 425800 -514.8753 -514.8753 -9.1985886e-05 -8.0581271e-05 -9.2119455e-05 -0.00010325693 -514.8753 0 425900 -514.8753 -514.8753 -2.8953652e-07 -2.9497772e-06 -2.015627e-06 4.0967946e-06 -514.8753 0 425987 -514.8753 -514.8753 -4.0398462e-08 -5.3005662e-08 9.7197176e-10 -6.9161694e-08 -514.8753 0 Loop time of 1.02046 on 1 procs for 856 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 = -514.871179672 -514.875296891 -514.875296891 Force two-norm initial, final = 1.08506 6.90056e-11 Force max component initial, final = 0.96539 5.46425e-11 Final line search alpha, max atom move = 1 5.46425e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84911 | 0.84911 | 0.84911 | 0.0 | 83.21 Neigh | 0.053294 | 0.053294 | 0.053294 | 0.0 | 5.22 Comm | 0.029758 | 0.029758 | 0.029758 | 0.0 | 2.92 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.09 Other | | 0.0872 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 98 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 : 425987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425987 -514.99561 -514.99561 -159.07183 620.05361 188.87206 -1286.1412 -514.99561 0 426000 -514.99954 -514.99954 89.071998 118.63832 132.57091 16.006755 -514.99954 0 426100 -515.00014 -515.00014 28.237446 47.697858 36.492637 0.5218446 -515.00014 0 426200 -515.00016 -515.00016 -0.74045339 -1.4953306 -4.3404038 3.6143743 -515.00016 0 426300 -515.00016 -515.00016 1.1927679 0.65403207 0.68413541 2.2401363 -515.00016 0 426400 -515.00016 -515.00016 0.33969574 0.38296211 0.24637099 0.38975414 -515.00016 0 426500 -515.00016 -515.00016 0.050659252 0.045150284 0.033396118 0.073431355 -515.00016 0 426600 -515.00016 -515.00016 0.013320692 -0.026569511 0.037998559 0.028533027 -515.00016 0 426640 -515.00016 -515.00016 0.051792275 0.012015615 0.043240065 0.10012114 -515.00016 0 Loop time of 0.800092 on 1 procs for 653 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 = -514.99560988 -515.000158253 -515.000158253 Force two-norm initial, final = 1.19428 0.000100592 Force max component initial, final = 1.01585 7.91e-05 Final line search alpha, max atom move = 1 7.91e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64652 | 0.64652 | 0.64652 | 0.0 | 80.81 Neigh | 0.061787 | 0.061787 | 0.061787 | 0.0 | 7.72 Comm | 0.024076 | 0.024076 | 0.024076 | 0.0 | 3.01 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.09 Other | | 0.06684 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 123 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 : 426640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426640 -515.11859 -515.11859 -138.17781 736.54348 174.41727 -1325.4942 -515.11859 0 426700 -515.12323 -515.12323 -35.988649 2.6456393 -58.496984 -52.114602 -515.12323 0 426800 -515.12336 -515.12336 15.03912 6.9566064 9.3839213 28.776833 -515.12336 0 426900 -515.12337 -515.12337 -5.3546925 -7.635581 -8.1923915 -0.2361049 -515.12337 0 427000 -515.12337 -515.12337 -0.40624745 -0.71849492 -0.58002367 0.079776232 -515.12337 0 427100 -515.12337 -515.12337 -0.15121942 -0.14972023 -0.16649995 -0.13743809 -515.12337 0 427200 -515.12337 -515.12337 -0.052205442 -0.1145806 -0.077207488 0.03517176 -515.12337 0 427300 -515.12337 -515.12337 -0.015208793 -0.053383779 -0.015184189 0.02294159 -515.12337 0 427307 -515.12337 -515.12337 -0.020824637 -0.010237468 -0.0085392486 -0.043697194 -515.12337 0 Loop time of 0.805172 on 1 procs for 667 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 = -515.118592251 -515.123368519 -515.123368519 Force two-norm initial, final = 1.25864 4.44182e-05 Force max component initial, final = 1.04685 3.45219e-05 Final line search alpha, max atom move = 1 3.45219e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64955 | 0.64955 | 0.64955 | 0.0 | 80.67 Neigh | 0.063951 | 0.063951 | 0.063951 | 0.0 | 7.94 Comm | 0.023942 | 0.023942 | 0.023942 | 0.0 | 2.97 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.08 Other | | 0.06689 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 120 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 : 427307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427307 -515.23044 -515.23044 -220.94026 613.89745 102.78066 -1379.4989 -515.23044 0 427400 -515.23553 -515.23553 -52.693426 -25.916335 -77.036114 -55.127828 -515.23553 0 427500 -515.23562 -515.23562 13.693424 15.438093 14.174983 11.467195 -515.23562 0 427600 -515.23563 -515.23563 -4.4791308 -12.57582 -11.877894 11.016322 -515.23563 0 427700 -515.23563 -515.23563 -1.494556 -2.754852 -0.59250556 -1.1363106 -515.23563 0 427800 -515.23563 -515.23563 -0.0034492122 -0.074315244 0.015813202 0.048154405 -515.23563 0 427900 -515.23563 -515.23563 -9.6331728e-05 0.00060240652 0.0015156007 -0.0024070024 -515.23563 0 427991 -515.23563 -515.23563 -1.9420504e-08 -2.1329581e-05 1.4414111e-05 6.8572085e-06 -515.23563 0 Loop time of 0.869327 on 1 procs for 684 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 = -515.230436144 -515.235631611 -515.235631611 Force two-norm initial, final = 1.24879 2.30186e-08 Force max component initial, final = 1.08945 1.68379e-08 Final line search alpha, max atom move = 1 1.68379e-08 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.656 | 0.656 | 0.656 | 0.0 | 75.46 Neigh | 0.11766 | 0.11766 | 0.11766 | 0.0 | 13.53 Comm | 0.027877 | 0.027877 | 0.027877 | 0.0 | 3.21 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.08 Other | | 0.06692 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 238 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427991 -515.32468 -515.32468 -384.8834 316.20945 -17.38451 -1453.4751 -515.32468 0 428000 -515.32918 -515.32918 -540.47425 -42.880464 -989.73248 -588.8098 -515.32918 0 428100 -515.33055 -515.33055 -24.100064 16.153683 -69.584259 -18.869617 -515.33055 0 428200 -515.33056 -515.33056 -2.526157 -3.9043502 -6.8573409 3.1832199 -515.33056 0 428300 -515.33057 -515.33057 0.72459637 0.30563528 -2.024852 3.8930059 -515.33057 0 428400 -515.33057 -515.33057 -0.75434311 -1.0066122 -0.44772089 -0.80869625 -515.33057 0 428500 -515.33057 -515.33057 0.090120516 0.19722298 0.24590787 -0.1727693 -515.33057 0 428535 -515.33057 -515.33057 -0.003139111 0.03081449 0.0086933467 -0.04892517 -515.33057 0 Loop time of 0.668435 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 = -515.324681135 -515.330566813 -515.330566813 Force two-norm initial, final = 1.23038 5.11355e-05 Force max component initial, final = 1.14775 3.86413e-05 Final line search alpha, max atom move = 1 3.86413e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54464 | 0.54464 | 0.54464 | 0.0 | 81.48 Neigh | 0.047743 | 0.047743 | 0.047743 | 0.0 | 7.14 Comm | 0.019685 | 0.019685 | 0.019685 | 0.0 | 2.94 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.09 Other | | 0.05563 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 92 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 : 428535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428535 -515.39876 -515.39876 -510.51417 35.889421 -124.90297 -1442.529 -515.39876 0 428600 -515.40434 -515.40434 53.124588 61.109907 78.562349 19.701507 -515.40434 0 428700 -515.40443 -515.40443 13.569779 -2.7076573 -4.1331541 47.55015 -515.40443 0 428800 -515.40448 -515.40448 8.6461114 1.5484689 1.4661732 22.923692 -515.40448 0 428900 -515.40449 -515.40449 0.17741924 0.2597025 0.055386895 0.21716834 -515.40449 0 429000 -515.40449 -515.40449 0.1263242 0.16703938 0.10186901 0.11006422 -515.40449 0 429032 -515.40449 -515.40449 0.12574843 0.066232009 0.19278006 0.11823321 -515.40449 0 Loop time of 0.831279 on 1 procs for 497 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 = -515.398757455 -515.404488421 -515.404488421 Force two-norm initial, final = 1.19596 0.000187692 Force max component initial, final = 1.13885 0.000152161 Final line search alpha, max atom move = 1 0.000152161 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48745 | 0.48745 | 0.48745 | 0.0 | 58.64 Neigh | 0.25983 | 0.25983 | 0.25983 | 0.0 | 31.26 Comm | 0.032808 | 0.032808 | 0.032808 | 0.0 | 3.95 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.04 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.06 Other | | 0.05035 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 498 Dangerous builds = 449 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429032 -515.44594 -515.44594 -380.65519 -56.389706 -125.5504 -960.02546 -515.44594 0 429100 -515.4489 -515.4489 -5.4431618 -5.894065 -12.24409 1.80867 -515.4489 0 429200 -515.44896 -515.44896 19.824694 32.564785 22.666206 4.2430905 -515.44896 0 429300 -515.44896 -515.44896 -0.42797423 -0.10730416 -0.26776931 -0.90884921 -515.44896 0 429400 -515.44896 -515.44896 0.042195191 0.23488407 -0.050323458 -0.057975039 -515.44896 0 429500 -515.44896 -515.44896 -0.13786242 0.0051582991 -0.42337835 0.004632783 -515.44896 0 429566 -515.44896 -515.44896 -0.016065013 0.039849172 0.027593613 -0.11563782 -515.44896 0 Loop time of 0.627574 on 1 procs for 534 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 = -515.445940782 -515.448963529 -515.448963529 Force two-norm initial, final = 0.804466 0.000103636 Force max component initial, final = 0.757698 9.12701e-05 Final line search alpha, max atom move = 1 9.12701e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51949 | 0.51949 | 0.51949 | 0.0 | 82.78 Neigh | 0.036127 | 0.036127 | 0.036127 | 0.0 | 5.76 Comm | 0.017882 | 0.017882 | 0.017882 | 0.0 | 2.85 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.08 Other | | 0.05345 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 429566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429566 -515.45342 -515.45342 -51.181352 -45.015034 -43.226673 -65.302349 -515.45342 0 429600 -515.45437 -515.45437 -38.604847 -13.890075 -30.823701 -71.100766 -515.45437 0 429700 -515.45442 -515.45442 23.784123 38.39075 39.357798 -6.39618 -515.45442 0 429800 -515.45445 -515.45445 22.92187 -1.0844431 -2.3833251 72.233379 -515.45445 0 429900 -515.45447 -515.45447 0.032213923 0.77715167 0.07232234 -0.75283224 -515.45447 0 430000 -515.45447 -515.45447 -0.088506352 0.45093219 0.45896749 -1.1754187 -515.45447 0 430100 -515.45447 -515.45447 0.12938239 -0.27238613 0.22117544 0.43935787 -515.45447 0 430200 -515.45447 -515.45447 -0.033151564 -0.076440971 -0.03295678 0.0099430577 -515.45447 0 430300 -515.45447 -515.45447 -0.0059931778 -0.026043908 -0.022590528 0.030654903 -515.45447 0 430400 -515.45447 -515.45447 -2.4569386e-07 -1.2892965e-06 -1.0556999e-06 1.6079149e-06 -515.45447 0 430476 -515.45447 -515.45447 5.3194992e-08 1.4210637e-07 -7.2678372e-09 2.4746441e-08 -515.45447 0 Loop time of 1.17165 on 1 procs for 910 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 = -515.453423808 -515.45446883 -515.45446883 Force two-norm initial, final = 0.179233 1.14444e-10 Force max component initial, final = 0.0672405 1.12131e-10 Final line search alpha, max atom move = 1 1.12131e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89133 | 0.89133 | 0.89133 | 0.0 | 76.07 Neigh | 0.15127 | 0.15127 | 0.15127 | 0.0 | 12.91 Comm | 0.037198 | 0.037198 | 0.037198 | 0.0 | 3.17 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.08 Other | | 0.09069 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 282 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430476 -515.4179 -515.4179 256.31071 -65.065197 20.748783 813.24855 -515.4179 0 430500 -515.42037 -515.42037 -55.803743 -36.069025 -40.575842 -90.766364 -515.42037 0 430600 -515.42052 -515.42052 0.61223778 -2.2999457 10.213209 -6.0765502 -515.42052 0 430700 -515.42052 -515.42052 -0.29031425 0.64202374 -1.4713758 -0.041590737 -515.42052 0 430800 -515.42052 -515.42052 0.0015074658 -0.015442153 0.0057077695 0.014256781 -515.42052 0 430900 -515.42052 -515.42052 0.0055062229 0.004403659 0.0037510899 0.0083639197 -515.42052 0 431000 -515.42052 -515.42052 -1.0309384e-05 2.8157417e-05 1.9099825e-05 -7.8185395e-05 -515.42052 0 431100 -515.42052 -515.42052 -1.4385705e-07 -7.3787236e-07 -9.4730961e-07 1.2536108e-06 -515.42052 0 431107 -515.42052 -515.42052 -1.8895263e-06 8.1508703e-06 -7.8710648e-06 -5.9483844e-06 -515.42052 0 Loop time of 0.734073 on 1 procs for 631 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 = -515.417900805 -515.420521714 -515.420521714 Force two-norm initial, final = 0.704319 1.01572e-08 Force max component initial, final = 0.641696 6.43291e-09 Final line search alpha, max atom move = 1 6.43291e-09 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61393 | 0.61393 | 0.61393 | 0.0 | 83.63 Neigh | 0.036232 | 0.036232 | 0.036232 | 0.0 | 4.94 Comm | 0.020839 | 0.020839 | 0.020839 | 0.0 | 2.84 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.09 Other | | 0.06226 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 431107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431107 -515.34947 -515.34947 317.64342 -282.54109 6.1935746 1229.2778 -515.34947 0 431200 -515.35382 -515.35382 5.0811232 -7.1794315 2.2408245 20.181977 -515.35382 0 431300 -515.35384 -515.35384 -0.16092244 0.12063301 -0.41832734 -0.18507297 -515.35384 0 431400 -515.35384 -515.35384 1.5316466 0.93375604 1.078135 2.5830487 -515.35384 0 431500 -515.35384 -515.35384 0.012699242 0.031647091 0.019288093 -0.012837458 -515.35384 0 431600 -515.35384 -515.35384 0.00010984488 0.00050032514 0.00042136056 -0.00059215106 -515.35384 0 431700 -515.35384 -515.35384 4.5427865e-06 3.3863061e-05 -1.8258838e-06 -1.8408818e-05 -515.35384 0 431800 -515.35384 -515.35384 4.6052797e-07 4.5935638e-07 4.9306038e-07 4.2916713e-07 -515.35384 0 431900 -515.35384 -515.35384 1.4236724e-07 1.6936157e-07 9.0265817e-08 1.6747434e-07 -515.35384 0 431903 -515.35384 -515.35384 -1.0440399e-07 -1.4061556e-07 -5.6520865e-08 -1.1607554e-07 -515.35384 0 Loop time of 0.864679 on 1 procs for 796 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 = -515.349467893 -515.353838801 -515.353838801 Force two-norm initial, final = 1.06275 1.51728e-10 Force max component initial, final = 0.970085 1.11004e-10 Final line search alpha, max atom move = 1 1.11004e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71936 | 0.71936 | 0.71936 | 0.0 | 83.19 Neigh | 0.047775 | 0.047775 | 0.047775 | 0.0 | 5.53 Comm | 0.024767 | 0.024767 | 0.024767 | 0.0 | 2.86 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.09 Other | | 0.07188 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 431903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431903 -515.25594 -515.25594 224.69502 -595.57666 -25.290099 1294.9518 -515.25594 0 432000 -515.26047 -515.26047 27.753319 31.063943 26.775477 25.420537 -515.26047 0 432100 -515.26048 -515.26048 -1.5329558 -3.2146003 -0.91214063 -0.47212645 -515.26048 0 432200 -515.26049 -515.26049 -0.14288614 -0.36957729 -0.010915507 -0.048165616 -515.26049 0 432300 -515.26049 -515.26049 -0.082407949 -0.12935412 -0.02734887 -0.090520855 -515.26049 0 432400 -515.26049 -515.26049 -0.00067093859 -0.00042986409 -1.1544378e-05 -0.0015714073 -515.26049 0 432500 -515.26049 -515.26049 2.184895e-06 2.2079614e-06 2.1508366e-06 2.1958871e-06 -515.26049 0 432600 -515.26049 -515.26049 1.4002094e-09 9.2319971e-08 -2.7977321e-07 1.9165387e-07 -515.26049 0 432646 -515.26049 -515.26049 1.5364779e-07 3.0441471e-07 1.9919826e-07 -4.2669597e-08 -515.26049 0 Loop time of 0.82528 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 = -515.255935097 -515.260485091 -515.260485091 Force two-norm initial, final = 1.18962 2.8976e-10 Force max component initial, final = 1.02205 2.40351e-10 Final line search alpha, max atom move = 1 2.40351e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70467 | 0.70467 | 0.70467 | 0.0 | 85.39 Neigh | 0.025877 | 0.025877 | 0.025877 | 0.0 | 3.14 Comm | 0.022859 | 0.022859 | 0.022859 | 0.0 | 2.77 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.10 Other | | 0.07094 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 432646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432646 -515.14396 -515.14396 175.22856 -763.39299 -22.69282 1311.7715 -515.14396 0 432700 -515.14852 -515.14852 72.888153 8.2460211 131.31757 79.100869 -515.14852 0 432800 -515.14857 -515.14857 0.41725835 -2.6431932 0.89537356 2.9995947 -515.14857 0 432900 -515.14857 -515.14857 1.4508202 2.411931 1.8298441 0.11068547 -515.14857 0 433000 -515.14857 -515.14857 0.34487287 0.35232597 0.22761881 0.45467383 -515.14857 0 433100 -515.14857 -515.14857 0.00049934918 0.00067401426 -0.00087921522 0.0017032485 -515.14857 0 433200 -515.14857 -515.14857 0.00010200135 4.6729169e-05 -0.00048957622 0.0007488511 -515.14857 0 433300 -515.14857 -515.14857 9.3154988e-06 2.3302996e-05 1.0423602e-06 3.6011405e-06 -515.14857 0 433354 -515.14857 -515.14857 9.031689e-08 4.9457456e-08 -4.4205507e-07 6.6354829e-07 -515.14857 0 Loop time of 0.830672 on 1 procs for 708 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 = -515.143962202 -515.148571752 -515.148571752 Force two-norm initial, final = 1.26162 6.79349e-10 Force max component initial, final = 1.03541 5.23616e-10 Final line search alpha, max atom move = 1 5.23616e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69618 | 0.69618 | 0.69618 | 0.0 | 83.81 Neigh | 0.03748 | 0.03748 | 0.03748 | 0.0 | 4.51 Comm | 0.023837 | 0.023837 | 0.023837 | 0.0 | 2.87 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.10 Other | | 0.07222 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 433354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433354 -515.02392 -515.02392 223.67705 -681.09547 2.6285514 1349.4981 -515.02392 0 433400 -515.02854 -515.02854 18.852796 2.6912896 44.261583 9.6055152 -515.02854 0 433500 -515.02862 -515.02862 14.150651 14.552256 20.109129 7.7905663 -515.02862 0 433600 -515.02863 -515.02863 -2.9947496 -0.72564909 -2.8264873 -5.4321123 -515.02863 0 433700 -515.02863 -515.02863 0.13425924 0.17303556 0.37819833 -0.14845615 -515.02863 0 433800 -515.02863 -515.02863 -0.00054853107 0.0050714316 0.0061383124 -0.012855337 -515.02863 0 433853 -515.02863 -515.02863 0.0031761524 0.0052227439 0.0008624206 0.0034432928 -515.02863 0 Loop time of 0.629327 on 1 procs for 499 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 = -515.02391664 -515.028630614 -515.028630614 Force two-norm initial, final = 1.25964 5.16294e-06 Force max component initial, final = 1.06525 4.1242e-06 Final line search alpha, max atom move = 1 4.1242e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47238 | 0.47238 | 0.47238 | 0.0 | 75.06 Neigh | 0.087027 | 0.087027 | 0.087027 | 0.0 | 13.83 Comm | 0.021801 | 0.021801 | 0.021801 | 0.0 | 3.46 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.08 Other | | 0.0475 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 Neighbor list builds = 168 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433853 -514.90658 -514.90658 289.43539 -482.38123 1.785489 1348.9019 -514.90658 0 433900 -514.91102 -514.91102 6.9399888 8.6787343 1.8708534 10.270379 -514.91102 0 434000 -514.91109 -514.91109 0.2311073 4.8856036 -2.3063852 -1.8858966 -514.91109 0 434100 -514.91109 -514.91109 -0.35354417 -0.66989743 -0.16474996 -0.22598512 -514.91109 0 434200 -514.91109 -514.91109 0.015914278 0.12775107 -0.1163262 0.03631796 -514.91109 0 434300 -514.91109 -514.91109 1.9623179e-05 7.7500085e-05 -7.2284734e-05 5.3654186e-05 -514.91109 0 434400 -514.91109 -514.91109 7.4192334e-08 -7.2134233e-07 9.448622e-07 -9.4287463e-10 -514.91109 0 434500 -514.91109 -514.91109 4.5564978e-10 -1.5029243e-09 7.5557271e-09 -4.6858535e-09 -514.91109 0 434505 -514.91109 -514.91109 -3.330837e-08 -2.2782501e-08 -2.3004886e-08 -5.4137722e-08 -514.91109 0 Loop time of 0.768869 on 1 procs for 652 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 = -514.906577379 -514.911093582 -514.911093582 Force two-norm initial, final = 1.19812 5.11568e-11 Force max component initial, final = 1.06487 4.27317e-11 Final line search alpha, max atom move = 1 4.27317e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64209 | 0.64209 | 0.64209 | 0.0 | 83.51 Neigh | 0.037196 | 0.037196 | 0.037196 | 0.0 | 4.84 Comm | 0.021606 | 0.021606 | 0.021606 | 0.0 | 2.81 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.08 Other | | 0.0672 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 434505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434505 -514.80048 -514.80048 300.45418 -343.11883 -53.698795 1298.1802 -514.80048 0 434600 -514.80443 -514.80443 35.377119 63.842682 20.425257 21.863419 -514.80443 0 434700 -514.80444 -514.80444 -0.77584767 -0.030787015 -1.3919999 -0.90475607 -514.80444 0 434800 -514.80444 -514.80444 -0.64352881 -0.48237162 -0.026516873 -1.4216979 -514.80444 0 434900 -514.80444 -514.80444 0.54957975 0.51202183 0.62659975 0.51011766 -514.80444 0 435000 -514.80444 -514.80444 6.1136862e-05 0.00023358995 0.00014893367 -0.00019911303 -514.80444 0 435100 -514.80444 -514.80444 1.5353631e-07 1.713316e-06 -3.7083822e-06 2.4556751e-06 -514.80444 0 435172 -514.80444 -514.80444 8.442104e-08 -1.6784191e-08 -6.5344649e-08 3.3539196e-07 -514.80444 0 Loop time of 0.767911 on 1 procs for 667 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 = -514.800478921 -514.804435677 -514.804435677 Force two-norm initial, final = 1.12151 3.1671e-10 Force max component initial, final = 1.02497 2.64774e-10 Final line search alpha, max atom move = 1 2.64774e-10 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64881 | 0.64881 | 0.64881 | 0.0 | 84.49 Neigh | 0.030775 | 0.030775 | 0.030775 | 0.0 | 4.01 Comm | 0.021721 | 0.021721 | 0.021721 | 0.0 | 2.83 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.09 Other | | 0.06576 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 435172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435172 -514.71241 -514.71241 295.21183 -237.02278 -119.43137 1242.0896 -514.71241 0 435200 -514.71551 -514.71551 76.557818 54.781292 52.830935 122.06123 -514.71551 0 435300 -514.7157 -514.7157 0.24240105 0.4721014 0.45034189 -0.19524016 -514.7157 0 435400 -514.7157 -514.7157 0.1676327 0.097458565 0.14515504 0.26028449 -514.7157 0 435500 -514.7157 -514.7157 -0.010500993 -0.011734675 -0.0023504981 -0.017417806 -514.7157 0 435546 -514.7157 -514.7157 -0.00093628373 -0.0044559087 -0.0031848685 0.004831926 -514.7157 0 Loop time of 0.443174 on 1 procs for 374 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 = -514.712410413 -514.715699022 -514.715699022 Force two-norm initial, final = 1.05196 1.90561e-05 Force max component initial, final = 0.980844 5.04222e-06 Final line search alpha, max atom move = 1 5.04222e-06 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35821 | 0.35821 | 0.35821 | 0.0 | 80.83 Neigh | 0.035652 | 0.035652 | 0.035652 | 0.0 | 8.04 Comm | 0.013164 | 0.013164 | 0.013164 | 0.0 | 2.97 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.09 Other | | 0.03565 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20286 ave 20286 max 20286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20286 Ave neighs/atom = 174.879 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 : 435546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435546 -514.64794 -514.64794 317.22805 -61.27196 -142.0736 1155.0297 -514.64794 0 435600 -514.65049 -514.65049 -2.7471414 -9.0623094 3.8648884 -3.0440031 -514.65049 0 435700 -514.65059 -514.65059 -0.76888811 -0.64795425 -0.57638583 -1.0823242 -514.65059 0 435800 -514.65059 -514.65059 -0.84322263 -0.55205798 -0.90319962 -1.0744103 -514.65059 0 435900 -514.65059 -514.65059 -0.00011485218 -0.00069918123 0.00057252618 -0.00021790151 -514.65059 0 436000 -514.65059 -514.65059 -0.00063482149 -0.00085702431 -0.00093048037 -0.0001169598 -514.65059 0 436100 -514.65059 -514.65059 -1.6030146e-06 -1.4870801e-05 -5.573161e-06 1.5634919e-05 -514.65059 0 436190 -514.65059 -514.65059 1.1027764e-08 2.233701e-08 5.5181955e-09 5.228086e-09 -514.65059 0 Loop time of 0.740538 on 1 procs for 644 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 = -514.64794314 -514.650591317 -514.650591317 Force two-norm initial, final = 0.959649 4.6816e-11 Force max component initial, final = 0.912252 1.76452e-11 Final line search alpha, max atom move = 1 1.76452e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62981 | 0.62981 | 0.62981 | 0.0 | 85.05 Neigh | 0.024659 | 0.024659 | 0.024659 | 0.0 | 3.33 Comm | 0.020747 | 0.020747 | 0.020747 | 0.0 | 2.80 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.09 Other | | 0.06449 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20274 ave 20274 max 20274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20274 Ave neighs/atom = 174.776 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 : 436190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436190 -514.61045 -514.61045 298.34194 90.942118 -119.08697 923.17069 -514.61045 0 436200 -514.6118 -514.6118 11.270171 138.69401 -26.841383 -78.042112 -514.6118 0 436300 -514.61216 -514.61216 -7.8904726 -8.288877 -2.9278426 -12.454698 -514.61216 0 436400 -514.61216 -514.61216 0.71835061 0.12904191 -0.37987959 2.4058895 -514.61216 0 436500 -514.61216 -514.61216 -0.052067935 -0.14156597 0.089718077 -0.10435591 -514.61216 0 436600 -514.61216 -514.61216 0.003109765 0.0033118658 0.004325465 0.0016919642 -514.61216 0 436700 -514.61216 -514.61216 6.9971607e-06 -0.00011508351 -0.00014488959 0.00028096458 -514.61216 0 436800 -514.61216 -514.61216 -1.6337432e-08 8.819567e-07 -4.2162862e-07 -5.0934037e-07 -514.61216 0 436844 -514.61216 -514.61216 -6.288419e-08 -1.2832159e-07 -8.7785847e-08 2.7454865e-08 -514.61216 0 Loop time of 0.760551 on 1 procs for 654 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 = -514.610453084 -514.612164619 -514.612164619 Force two-norm initial, final = 0.768136 1.54142e-10 Force max component initial, final = 0.729271 1.01382e-10 Final line search alpha, max atom move = 1 1.01382e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63734 | 0.63734 | 0.63734 | 0.0 | 83.80 Neigh | 0.035356 | 0.035356 | 0.035356 | 0.0 | 4.65 Comm | 0.021861 | 0.021861 | 0.021861 | 0.0 | 2.87 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.08 Other | | 0.06519 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 436844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436844 -514.59739 -514.59739 173.25039 81.599107 -59.04683 497.19888 -514.59739 0 436900 -514.59805 -514.59805 -29.072021 28.918939 -46.272854 -69.862149 -514.59805 0 437000 -514.59807 -514.59807 1.038302 0.72381499 1.2813373 1.1097537 -514.59807 0 437100 -514.59808 -514.59808 -0.50282661 -0.63973672 -0.3895961 -0.47914701 -514.59808 0 437200 -514.59808 -514.59808 -0.46599311 -2.0254835 4.5815388 -3.9540346 -514.59808 0 437300 -514.59808 -514.59808 0.29538958 0.14482484 0.048249747 0.69309415 -514.59808 0 437400 -514.59808 -514.59808 0.00085697671 -0.0034232303 0.00046480919 0.0055293512 -514.59808 0 437500 -514.59808 -514.59808 0.00026220764 -0.00053074198 -0.00067453532 0.0019919002 -514.59808 0 437600 -514.59808 -514.59808 -0.00056448853 -0.00046944701 -0.00048463244 -0.00073938614 -514.59808 0 437700 -514.59808 -514.59808 7.0665562e-08 6.1355436e-08 1.6896521e-07 -1.8323958e-08 -514.59808 0 437745 -514.59808 -514.59808 -4.521332e-09 -4.3062743e-08 -7.8930292e-09 3.7391776e-08 -514.59808 0 Loop time of 1.01131 on 1 procs for 901 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 = -514.597394425 -514.59807583 -514.59807583 Force two-norm initial, final = 0.420627 4.72857e-11 Force max component initial, final = 0.392842 3.40267e-11 Final line search alpha, max atom move = 1 3.40267e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86456 | 0.86456 | 0.86456 | 0.0 | 85.49 Neigh | 0.027277 | 0.027277 | 0.027277 | 0.0 | 2.70 Comm | 0.028579 | 0.028579 | 0.028579 | 0.0 | 2.83 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.09 Other | | 0.08978 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 437745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437745 -514.60333 -514.60333 -9.1645515 -39.499569 22.587807 -10.581892 -514.60333 0 437800 -514.60351 -514.60351 5.8640563 -4.2627875 33.073973 -11.219016 -514.60351 0 437900 -514.60352 -514.60352 0.48224107 -0.27247706 2.562492 -0.84329173 -514.60352 0 438000 -514.60352 -514.60352 -0.20797694 0.33894163 -0.8932021 -0.069670347 -514.60352 0 438100 -514.60352 -514.60352 0.15201474 0.1580568 0.092803222 0.2051842 -514.60352 0 438200 -514.60352 -514.60352 -0.020378356 -0.011625711 -0.029732998 -0.019776359 -514.60352 0 438300 -514.60352 -514.60352 -0.00033249986 -0.0004693486 -0.00032843995 -0.00019971102 -514.60352 0 438327 -514.60352 -514.60352 1.1132304e-05 -0.00010561062 -4.4294091e-06 0.00014343694 -514.60352 0 Loop time of 0.626313 on 1 procs for 582 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 = -514.603330622 -514.603518607 -514.603518607 Force two-norm initial, final = 0.078225 1.50322e-07 Force max component initial, final = 0.0312123 1.13342e-07 Final line search alpha, max atom move = 1 1.13342e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5396 | 0.5396 | 0.5396 | 0.0 | 86.15 Neigh | 0.014029 | 0.014029 | 0.014029 | 0.0 | 2.24 Comm | 0.017428 | 0.017428 | 0.017428 | 0.0 | 2.78 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.10 Other | | 0.05455 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 438327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438327 -514.62838 -514.62838 -156.88686 -115.64302 100.57108 -455.58863 -514.62838 0 438400 -514.62904 -514.62904 -27.295324 -6.7227054 -30.566022 -44.597246 -514.62904 0 438500 -514.62905 -514.62905 -2.224743 2.9260507 -1.8707908 -7.7294889 -514.62905 0 438600 -514.62905 -514.62905 4.5864709 -0.18829242 2.1451446 11.802561 -514.62905 0 438700 -514.62905 -514.62905 3.1623005 1.5575475 12.448919 -4.5195652 -514.62905 0 438800 -514.62905 -514.62905 0.92621373 0.54760626 1.05351 1.1775249 -514.62905 0 438900 -514.62905 -514.62905 -0.0058862094 -0.00046761462 -0.0093200085 -0.0078710052 -514.62905 0 438997 -514.62905 -514.62905 6.4889279e-05 -3.0883592e-05 0.000144602 8.0949425e-05 -514.62905 0 Loop time of 0.739871 on 1 procs for 670 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 = -514.628382519 -514.629053913 -514.629053913 Force two-norm initial, final = 0.405283 1.56511e-07 Force max component initial, final = 0.360001 1.14244e-07 Final line search alpha, max atom move = 1 1.14244e-07 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62519 | 0.62519 | 0.62519 | 0.0 | 84.50 Neigh | 0.029724 | 0.029724 | 0.029724 | 0.0 | 4.02 Comm | 0.020839 | 0.020839 | 0.020839 | 0.0 | 2.82 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.08 Other | | 0.06336 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20226 ave 20226 max 20226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20226 Ave neighs/atom = 174.362 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 : 438997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438997 -514.67671 -514.67671 -202.32899 -30.174524 152.08275 -728.89518 -514.67671 0 439000 -514.67721 -514.67721 261.44381 563.97009 -593.75416 814.11552 -514.67721 0 439100 -514.67814 -514.67814 -1.6588889 -5.9253916 1.5226667 -0.57394183 -514.67814 0 439200 -514.67814 -514.67814 -0.72951423 -0.90012085 0.31623671 -1.6046586 -514.67814 0 439300 -514.67814 -514.67814 -0.76111104 0.56171956 -2.4561129 -0.38893983 -514.67814 0 439400 -514.67814 -514.67814 -0.0055554211 -0.0044011111 0.0043863539 -0.016651506 -514.67814 0 439500 -514.67814 -514.67814 -0.026621381 -0.022192341 -0.03231479 -0.025357012 -514.67814 0 439600 -514.67814 -514.67814 -0.0071240054 -0.0049193425 -0.0082125442 -0.0082401296 -514.67814 0 439620 -514.67814 -514.67814 -0.0034090733 0.0018535605 -0.0070201769 -0.0050606035 -514.67814 0 Loop time of 0.69374 on 1 procs for 623 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 = -514.67670551 -514.678139391 -514.678139391 Force two-norm initial, final = 0.624676 7.06695e-06 Force max component initial, final = 0.57591 5.5456e-06 Final line search alpha, max atom move = 1 5.5456e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59094 | 0.59094 | 0.59094 | 0.0 | 85.18 Neigh | 0.022863 | 0.022863 | 0.022863 | 0.0 | 3.30 Comm | 0.019355 | 0.019355 | 0.019355 | 0.0 | 2.79 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.08 Other | | 0.05985 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20290 ave 20290 max 20290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20290 Ave neighs/atom = 174.914 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 : 439620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439620 -514.74847 -514.74847 -183.29706 148.26802 164.09877 -862.25796 -514.74847 0 439700 -514.7505 -514.7505 -5.8340734 -9.492675 -7.1270315 -0.88251373 -514.7505 0 439800 -514.75052 -514.75052 1.7567532 -0.66925711 3.3665055 2.5730113 -514.75052 0 439900 -514.75052 -514.75052 -0.19495463 -0.11391968 -0.31417926 -0.15676495 -514.75052 0 440000 -514.75052 -514.75052 0.00068095499 0.0081283046 0.016842755 -0.022928194 -514.75052 0 440100 -514.75052 -514.75052 5.2817906e-06 8.0010634e-06 3.7017331e-06 4.1425754e-06 -514.75052 0 440124 -514.75052 -514.75052 1.0708486e-08 5.3539719e-07 -5.0824155e-07 4.9698232e-09 -514.75052 0 Loop time of 0.608637 on 1 procs for 504 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 = -514.748467227 -514.75051809 -514.75051809 Force two-norm initial, final = 0.747565 6.05453e-10 Force max component initial, final = 0.681198 4.22921e-10 Final line search alpha, max atom move = 1 4.22921e-10 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4941 | 0.4941 | 0.4941 | 0.0 | 81.18 Neigh | 0.0449 | 0.0449 | 0.0449 | 0.0 | 7.38 Comm | 0.018239 | 0.018239 | 0.018239 | 0.0 | 3.00 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.08 Other | | 0.05075 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20306 ave 20306 max 20306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20306 Ave neighs/atom = 175.052 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 : 440124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440124 -514.83913 -514.83913 -209.0004 241.73297 117.89355 -986.62772 -514.83913 0 440200 -514.8418 -514.8418 1.5053731 -30.047149 -13.862064 48.425331 -514.8418 0 440300 -514.84186 -514.84186 -4.5114825 -20.938321 -17.981773 25.385646 -514.84186 0 440400 -514.84188 -514.84188 -14.360592 -21.125735 -20.010803 -1.945238 -514.84188 0 440500 -514.84189 -514.84189 -0.1430732 -0.079387563 0.36414886 -0.71398091 -514.84189 0 440600 -514.84189 -514.84189 -1.1416309 -0.095203762 -1.6033874 -1.7263016 -514.84189 0 440700 -514.84189 -514.84189 -0.3080082 -0.45353721 -0.22727501 -0.24321239 -514.84189 0 440783 -514.84189 -514.84189 0.046408884 0.013398943 0.081854341 0.043973368 -514.84189 0 Loop time of 0.899744 on 1 procs for 659 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 = -514.839131094 -514.841888506 -514.841888506 Force two-norm initial, final = 0.860022 8.11326e-05 Force max component initial, final = 0.779373 6.46497e-05 Final line search alpha, max atom move = 1 6.46497e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64651 | 0.64651 | 0.64651 | 0.0 | 71.85 Neigh | 0.15315 | 0.15315 | 0.15315 | 0.0 | 17.02 Comm | 0.031244 | 0.031244 | 0.031244 | 0.0 | 3.47 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.08 Other | | 0.06792 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 Neighbor list builds = 290 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440783 -514.94377 -514.94377 -256.29213 304.3403 50.94634 -1124.163 -514.94377 0 440800 -514.94698 -514.94698 -61.17653 -91.469207 171.46509 -263.52547 -514.94698 0 440900 -514.94733 -514.94733 7.4284127 22.602782 -4.8848924 4.5673484 -514.94733 0 441000 -514.94734 -514.94734 -2.4324506 -6.1923899 0.66348602 -1.7684478 -514.94734 0 441100 -514.94734 -514.94734 3.7568906 4.6996061 0.8103861 5.7606795 -514.94734 0 441200 -514.94734 -514.94734 -0.22028514 -0.27073991 -0.08543447 -0.30468102 -514.94734 0 441300 -514.94734 -514.94734 0.0058479798 0.0052317792 0.005502209 0.0068099513 -514.94734 0 441400 -514.94734 -514.94734 0.00014981058 0.00011060801 0.00019549976 0.00014332397 -514.94734 0 441500 -514.94734 -514.94734 1.2995542e-08 1.5037886e-09 1.0450507e-08 2.7032331e-08 -514.94734 0 441587 -514.94734 -514.94734 -1.5593022e-09 -1.659774e-09 2.6800525e-09 -5.6981851e-09 -514.94734 0 Loop time of 0.982206 on 1 procs for 804 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 = -514.943766415 -514.947344588 -514.947344588 Force two-norm initial, final = 0.979318 7.75773e-12 Force max component initial, final = 0.887921 4.50128e-12 Final line search alpha, max atom move = 1 4.50128e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81333 | 0.81333 | 0.81333 | 0.0 | 82.81 Neigh | 0.052143 | 0.052143 | 0.052143 | 0.0 | 5.31 Comm | 0.028569 | 0.028569 | 0.028569 | 0.0 | 2.91 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.09 Other | | 0.08715 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 Neighbor list builds = 93 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 : 441587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441587 -515.05663 -515.05663 -249.84623 463.15108 14.002982 -1226.6928 -515.05663 0 441600 -515.06028 -515.06028 25.944332 131.80633 17.781133 -71.75447 -515.06028 0 441700 -515.06076 -515.06076 -4.8306365 7.8745399 19.347801 -41.714251 -515.06076 0 441800 -515.06078 -515.06078 -0.34714797 1.1669442 3.0528318 -5.2612198 -515.06078 0 441900 -515.06078 -515.06078 1.5293179 0.89352368 -0.83295126 4.5273813 -515.06078 0 442000 -515.06078 -515.06078 -0.2637184 -0.24335658 0.080004014 -0.62780262 -515.06078 0 442100 -515.06078 -515.06078 -0.0063073678 -0.0014655046 -0.0025862918 -0.014870307 -515.06078 0 442200 -515.06078 -515.06078 -0.00045230876 -0.00056991044 0.00105876 -0.0018457758 -515.06078 0 442300 -515.06078 -515.06078 7.0851637e-06 0.0001142708 0.00010559096 -0.00019860627 -515.06078 0 442391 -515.06078 -515.06078 -9.7066273e-08 -5.8066118e-08 -8.6469454e-08 -1.4666325e-07 -515.06078 0 Loop time of 0.925836 on 1 procs for 804 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 = -515.056631598 -515.060782775 -515.060782775 Force two-norm initial, final = 1.09393 1.77187e-10 Force max component initial, final = 0.968782 1.15848e-10 Final line search alpha, max atom move = 1 1.15848e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76769 | 0.76769 | 0.76769 | 0.0 | 82.92 Neigh | 0.048689 | 0.048689 | 0.048689 | 0.0 | 5.26 Comm | 0.027118 | 0.027118 | 0.027118 | 0.0 | 2.93 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.09 Other | | 0.08136 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 97 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 : 442391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442391 -515.1695 -515.1695 -200.00622 637.53499 22.297086 -1259.8507 -515.1695 0 442400 -515.17299 -515.17299 20.514464 351.40338 -274.47247 -15.387524 -515.17299 0 442500 -515.17377 -515.17377 -2.656 8.2885882 20.602855 -36.859443 -515.17377 0 442600 -515.17381 -515.17381 -0.12210089 9.2461793 -3.2821823 -6.3302996 -515.17381 0 442700 -515.17381 -515.17381 0.29035486 0.27393827 -0.64640284 1.2435291 -515.17381 0 442800 -515.17381 -515.17381 0.038194963 0.0061185853 -0.10887065 0.21733696 -515.17381 0 442900 -515.17381 -515.17381 0.00096966613 -9.5964772e-05 0.00078457902 0.0022203842 -515.17381 0 442917 -515.17381 -515.17381 -0.0049079968 -0.0046288892 -0.0063078163 -0.0037872847 -515.17381 0 Loop time of 0.677049 on 1 procs for 526 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 = -515.169495504 -515.173813563 -515.173813563 Force two-norm initial, final = 1.16867 7.39184e-06 Force max component initial, final = 0.994855 4.98081e-06 Final line search alpha, max atom move = 1 4.98081e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50052 | 0.50052 | 0.50052 | 0.0 | 73.93 Neigh | 0.10133 | 0.10133 | 0.10133 | 0.0 | 14.97 Comm | 0.022586 | 0.022586 | 0.022586 | 0.0 | 3.34 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.09 Other | | 0.05185 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 190 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442917 -515.2719 -515.2719 -183.02674 666.50114 28.604434 -1244.1858 -515.2719 0 443000 -515.27606 -515.27606 -6.6219481 -28.39058 16.101404 -7.5766684 -515.27606 0 443100 -515.27613 -515.27613 0.025253614 0.97038531 1.9977062 -2.8923306 -515.27613 0 443200 -515.27613 -515.27613 0.26559107 0.064533935 0.27799483 0.45424445 -515.27613 0 443300 -515.27613 -515.27613 0.0063677571 0.037113854 -0.042117423 0.024106841 -515.27613 0 443361 -515.27613 -515.27613 -9.2208412e-05 -0.00045796833 0.00021444399 -3.3100901e-05 -515.27613 0 Loop time of 0.546496 on 1 procs for 444 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 = -515.271902584 -515.276129741 -515.276129741 Force two-norm initial, final = 1.16373 5.77643e-07 Force max component initial, final = 0.982406 3.61471e-07 Final line search alpha, max atom move = 1 3.61471e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4398 | 0.4398 | 0.4398 | 0.0 | 80.48 Neigh | 0.044096 | 0.044096 | 0.044096 | 0.0 | 8.07 Comm | 0.016495 | 0.016495 | 0.016495 | 0.0 | 3.02 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.09 Other | | 0.04555 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 88 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 : 443361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443361 -515.35451 -515.35451 -261.49175 474.25968 -14.686145 -1244.0488 -515.35451 0 443400 -515.35859 -515.35859 5.5071408 -9.8067411 -16.674756 43.00292 -515.35859 0 443500 -515.35872 -515.35872 -18.343464 -26.290647 -25.673866 -3.0658799 -515.35872 0 443600 -515.35875 -515.35875 -14.564777 -23.195932 -22.776132 2.2777329 -515.35875 0 443700 -515.35876 -515.35876 -3.9278001 -6.0432637 -5.9344941 0.19435766 -515.35876 0 443800 -515.35876 -515.35876 -0.021859586 -0.043420911 -0.033044527 0.010886679 -515.35876 0 443900 -515.35876 -515.35876 0.032562183 0.03517429 -0.0031653939 0.065677652 -515.35876 0 444000 -515.35876 -515.35876 -4.9744948e-05 1.3522163e-06 8.262674e-05 -0.0002332138 -515.35876 0 444100 -515.35876 -515.35876 -1.1632027e-07 -1.0105057e-05 1.0026823e-05 -2.7072588e-07 -515.35876 0 444200 -515.35876 -515.35876 -1.6148002e-08 2.52111e-08 5.7199603e-08 -1.3085471e-07 -515.35876 0 444233 -515.35876 -515.35876 -3.1685141e-09 -8.9830474e-09 2.4747138e-09 -2.9972087e-09 -515.35876 0 Loop time of 1.20202 on 1 procs for 872 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 = -515.354507014 -515.358762718 -515.358762718 Force two-norm initial, final = 1.09868 9.45158e-12 Force max component initial, final = 0.982225 7.08963e-12 Final line search alpha, max atom move = 1 7.08963e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82676 | 0.82676 | 0.82676 | 0.0 | 68.78 Neigh | 0.24398 | 0.24398 | 0.24398 | 0.0 | 20.30 Comm | 0.043962 | 0.043962 | 0.043962 | 0.0 | 3.66 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.08 Other | | 0.08617 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 470 Dangerous builds = 439 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444233 -515.41217 -515.41217 -367.38801 203.03017 -100.76297 -1204.4312 -515.41217 0 444300 -515.41609 -515.41609 15.005232 19.190206 39.509495 -13.684004 -515.41609 0 444400 -515.41618 -515.41618 8.7531733 1.5317565 0.90793867 23.819825 -515.41618 0 444500 -515.41619 -515.41619 -4.0982516 -4.4834064 -4.4292163 -3.3821322 -515.41619 0 444600 -515.4162 -515.4162 -1.7049496 -4.3496169 -0.91062471 0.14539277 -515.4162 0 444700 -515.4162 -515.4162 0.036127046 -0.022313619 0.0027318022 0.12796295 -515.4162 0 444800 -515.4162 -515.4162 -0.00086819298 0.00020459724 0.0048852334 -0.0076944096 -515.4162 0 444900 -515.4162 -515.4162 -6.654794e-05 -4.5207096e-05 -9.3061552e-05 -6.1375171e-05 -515.4162 0 444937 -515.4162 -515.4162 7.0915985e-06 -2.9986668e-08 4.6495834e-06 1.6655199e-05 -515.4162 0 Loop time of 0.897644 on 1 procs for 704 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 = -515.412170807 -515.416195776 -515.416195776 Force two-norm initial, final = 1.01229 1.37751e-08 Force max component initial, final = 0.95082 1.31499e-08 Final line search alpha, max atom move = 1 1.31499e-08 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66219 | 0.66219 | 0.66219 | 0.0 | 73.77 Neigh | 0.13494 | 0.13494 | 0.13494 | 0.0 | 15.03 Comm | 0.031168 | 0.031168 | 0.031168 | 0.0 | 3.47 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.08 Other | | 0.0684 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 Neighbor list builds = 264 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444937 -515.43989 -515.43989 -277.15916 102.25783 -160.21616 -773.51916 -515.43989 0 445000 -515.4419 -515.4419 70.665174 102.2025 70.501455 39.291571 -515.4419 0 445100 -515.44196 -515.44196 0.62405219 -12.548898 -11.815391 26.236446 -515.44196 0 445200 -515.44198 -515.44198 -20.93919 -14.282616 -14.144967 -34.389989 -515.44198 0 445300 -515.44198 -515.44198 1.3505961 1.9970085 3.4390239 -1.3842441 -515.44198 0 445400 -515.44199 -515.44199 -0.42346559 -0.31345378 -0.2487665 -0.7081765 -515.44199 0 445500 -515.44199 -515.44199 -0.044309522 -0.041883342 -0.083920403 -0.0071248208 -515.44199 0 445600 -515.44199 -515.44199 -0.0074977249 0.02615116 8.8371557e-05 -0.048732707 -515.44199 0 445628 -515.44199 -515.44199 -0.027853708 -0.035736349 0.00092023801 -0.048745012 -515.44199 0 Loop time of 0.92612 on 1 procs for 691 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 = -515.439893764 -515.441986439 -515.441986439 Force two-norm initial, final = 0.661808 5.82195e-05 Force max component initial, final = 0.610515 3.8475e-05 Final line search alpha, max atom move = 1 3.8475e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66724 | 0.66724 | 0.66724 | 0.0 | 72.05 Neigh | 0.15526 | 0.15526 | 0.15526 | 0.0 | 16.76 Comm | 0.031445 | 0.031445 | 0.031445 | 0.0 | 3.40 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.09 Other | | 0.07121 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 Neighbor list builds = 296 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445628 -515.42834 -515.42834 24.149931 111.94887 -121.08449 81.585417 -515.42834 0 445700 -515.42941 -515.42941 -5.7181127 -20.718224 9.7943903 -6.2305048 -515.42941 0 445800 -515.42945 -515.42945 -7.1022308 -6.6802658 -3.5228153 -11.103611 -515.42945 0 445900 -515.42945 -515.42945 -5.6416184 -4.2227702 -4.5722093 -8.1298756 -515.42945 0 446000 -515.42945 -515.42945 -0.24307579 -0.27055399 -0.18169485 -0.27697852 -515.42945 0 446100 -515.42945 -515.42945 0.1293739 0.13350904 0.099422555 0.15519009 -515.42945 0 446200 -515.42945 -515.42945 0.0020509991 -0.0042556767 -0.0064528035 0.016861477 -515.42945 0 446244 -515.42945 -515.42945 0.011903686 0.0036670282 0.027822526 0.0042215027 -515.42945 0 Loop time of 0.731362 on 1 procs for 616 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 = -515.428343816 -515.429450696 -515.429450696 Force two-norm initial, final = 0.225442 2.3036e-05 Force max component initial, final = 0.0955528 2.19572e-05 Final line search alpha, max atom move = 1 2.19572e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61863 | 0.61863 | 0.61863 | 0.0 | 84.59 Neigh | 0.026142 | 0.026142 | 0.026142 | 0.0 | 3.57 Comm | 0.020841 | 0.020841 | 0.020841 | 0.0 | 2.85 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.09 Other | | 0.06494 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 446244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446244 -515.37657 -515.37657 324.62707 85.428165 -43.773498 932.22655 -515.37657 0 446300 -515.37995 -515.37995 4.5370147 17.913817 -18.993647 14.690874 -515.37995 0 446400 -515.38 -515.38 -3.258773 -3.972176 -3.0390519 -2.7650911 -515.38 0 446500 -515.38001 -515.38001 0.1022912 0.62505196 0.016132724 -0.33431109 -515.38001 0 446600 -515.38001 -515.38001 0.11500132 0.86947133 -1.7496984 1.2252311 -515.38001 0 446700 -515.38001 -515.38001 -0.0014549582 -0.086277618 0.087272161 -0.0053594169 -515.38001 0 446800 -515.38001 -515.38001 -0.00050851148 -0.00067549771 -0.00089972412 4.9687392e-05 -515.38001 0 446900 -515.38001 -515.38001 -5.324669e-06 4.7347217e-06 1.2015469e-05 -3.2724197e-05 -515.38001 0 447000 -515.38001 -515.38001 -6.9749762e-07 -6.5290456e-07 -6.257335e-07 -8.1385482e-07 -515.38001 0 447084 -515.38001 -515.38001 -8.7909523e-09 -4.1417753e-09 -8.0061774e-09 -1.4224904e-08 -515.38001 0 Loop time of 0.97185 on 1 procs for 840 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 = -515.376574638 -515.380005943 -515.380005943 Force two-norm initial, final = 0.806192 2.16056e-11 Force max component initial, final = 0.735671 1.12251e-11 Final line search alpha, max atom move = 1 1.12251e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82974 | 0.82974 | 0.82974 | 0.0 | 85.38 Neigh | 0.026511 | 0.026511 | 0.026511 | 0.0 | 2.73 Comm | 0.027635 | 0.027635 | 0.027635 | 0.0 | 2.84 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.10 Other | | 0.08684 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 447084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447084 -515.29581 -515.29581 399.22391 -116.57728 -29.932383 1344.1814 -515.29581 0 447100 -515.30111 -515.30111 -97.843671 -152.98698 -81.71813 -58.825907 -515.30111 0 447200 -515.30141 -515.30141 4.972396 -3.6906824 32.671091 -14.063221 -515.30141 0 447300 -515.30142 -515.30142 -0.59639473 -0.65251278 -0.52216197 -0.61450946 -515.30142 0 447400 -515.30142 -515.30142 -0.19682995 -0.70745678 -0.023958448 0.14092539 -515.30142 0 447500 -515.30142 -515.30142 -0.038957602 -0.45588664 0.15382329 0.18519054 -515.30142 0 447600 -515.30142 -515.30142 -0.007722404 -0.060894456 0.0022753141 0.03545193 -515.30142 0 447700 -515.30142 -515.30142 -0.0013207256 -0.0090229738 0.00031083129 0.0047499657 -515.30142 0 447800 -515.30142 -515.30142 6.2283509e-05 1.3201217e-05 0.00015183629 2.1813017e-05 -515.30142 0 447900 -515.30142 -515.30142 -7.9759488e-08 -4.4902725e-07 1.8842257e-07 2.1326214e-08 -515.30142 0 447965 -515.30142 -515.30142 8.7095395e-09 -1.093687e-08 -5.1155215e-08 8.8220704e-08 -515.30142 0 Loop time of 0.991687 on 1 procs for 881 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 = -515.295813316 -515.30142099 -515.30142099 Force two-norm initial, final = 1.14349 8.15004e-11 Force max component initial, final = 1.06095 6.96239e-11 Final line search alpha, max atom move = 1 6.96239e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8399 | 0.8399 | 0.8399 | 0.0 | 84.69 Neigh | 0.034855 | 0.034855 | 0.034855 | 0.0 | 3.51 Comm | 0.02884 | 0.02884 | 0.02884 | 0.0 | 2.91 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.09 Other | | 0.08698 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 447965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447965 -515.19371 -515.19371 258.71144 -484.74824 -102.12501 1363.0076 -515.19371 0 448000 -515.19898 -515.19898 -23.095267 -18.789784 -26.265863 -24.230154 -515.19898 0 448100 -515.19918 -515.19918 -0.7474089 3.4651243 -4.4812275 -1.2261236 -515.19918 0 448200 -515.19918 -515.19918 -1.0399873 -0.023245139 0.016515226 -3.1132321 -515.19918 0 448300 -515.19918 -515.19918 0.050891369 -0.19276071 0.074371598 0.27106322 -515.19918 0 448400 -515.19918 -515.19918 0.00089553102 0.00084302207 0.00073861684 0.0011049541 -515.19918 0 448500 -515.19918 -515.19918 3.2615354e-06 1.0520799e-05 -8.4218274e-06 7.6856347e-06 -515.19918 0 448548 -515.19918 -515.19918 1.0526803e-08 2.1307016e-08 4.7860109e-08 -3.7586715e-08 -515.19918 0 Loop time of 0.678881 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 = -515.193705704 -515.199178743 -515.199178743 Force two-norm initial, final = 1.21999 8.99615e-11 Force max component initial, final = 1.07603 3.77862e-11 Final line search alpha, max atom move = 1 3.77862e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57122 | 0.57122 | 0.57122 | 0.0 | 84.14 Neigh | 0.027207 | 0.027207 | 0.027207 | 0.0 | 4.01 Comm | 0.019654 | 0.019654 | 0.019654 | 0.0 | 2.90 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.09 Other | | 0.06006 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 448548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448548 -515.07419 -515.07419 123.68626 -779.13568 -173.42303 1323.6175 -515.07419 0 448600 -515.07917 -515.07917 -18.622119 -8.138505 -22.27963 -25.448223 -515.07917 0 448700 -515.07925 -515.07925 16.56764 13.714791 21.359306 14.628822 -515.07925 0 448800 -515.07925 -515.07925 1.1373331 0.71725328 1.575602 1.1191441 -515.07925 0 448900 -515.07925 -515.07925 0.0032740373 0.21136454 0.0985768 -0.30011923 -515.07925 0 449000 -515.07925 -515.07925 -0.0001495275 -0.016607582 0.021319125 -0.0051601256 -515.07925 0 449100 -515.07925 -515.07925 -1.1641115e-07 -3.2150508e-06 -3.3290135e-06 6.1948309e-06 -515.07925 0 449200 -515.07925 -515.07925 1.2592095e-07 1.2663718e-06 -6.5223696e-07 -2.36372e-07 -515.07925 0 449219 -515.07925 -515.07925 1.3959718e-08 -5.7525484e-08 1.0439993e-07 -4.9952929e-09 -515.07925 0 Loop time of 0.775899 on 1 procs for 671 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 = -515.074192998 -515.079246638 -515.079246638 Force two-norm initial, final = 1.2879 1.11515e-10 Force max component initial, final = 1.04506 8.2429e-11 Final line search alpha, max atom move = 1 8.2429e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.652 | 0.652 | 0.652 | 0.0 | 84.03 Neigh | 0.032362 | 0.032362 | 0.032362 | 0.0 | 4.17 Comm | 0.022046 | 0.022046 | 0.022046 | 0.0 | 2.84 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.09 Other | | 0.06868 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 449219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449219 -514.94597 -514.94597 101.15217 -814.95817 -197.35964 1315.7743 -514.94597 0 449300 -514.95084 -514.95084 -4.1024702 36.814054 14.085326 -63.206791 -514.95084 0 449400 -514.95086 -514.95086 1.5682072 6.2757262 -2.9902318 1.4191272 -514.95086 0 449500 -514.95086 -514.95086 0.0043894165 -0.071935451 0.089201247 -0.0040975469 -514.95086 0 449600 -514.95086 -514.95086 -0.018884765 -0.02948134 -0.0069804497 -0.020192504 -514.95086 0 449700 -514.95086 -514.95086 -6.1766068e-05 -5.3733887e-05 -7.4126378e-05 -5.7437938e-05 -514.95086 0 449800 -514.95086 -514.95086 -1.1719579e-07 -7.4114336e-08 -7.7095362e-08 -2.0037768e-07 -514.95086 0 449841 -514.95086 -514.95086 9.055207e-10 -1.1918388e-09 6.9027388e-09 -2.9943379e-09 -514.95086 0 Loop time of 0.710275 on 1 procs for 622 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 = -514.945973821 -514.950857741 -514.950857741 Force two-norm initial, final = 1.29807 1.17743e-11 Force max component initial, final = 1.03891 5.45035e-12 Final line search alpha, max atom move = 1 5.45035e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58269 | 0.58269 | 0.58269 | 0.0 | 82.04 Neigh | 0.046332 | 0.046332 | 0.046332 | 0.0 | 6.52 Comm | 0.021021 | 0.021021 | 0.021021 | 0.0 | 2.96 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.09 Other | | 0.05951 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 449841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449841 -514.8677 -514.8677 358.3382 7.1923667 -133.92915 1201.7514 -514.8677 0 449900 -514.8707 -514.8707 13.558576 23.791334 11.384239 5.5001554 -514.8707 0 450000 -514.87075 -514.87075 0.48656266 0.57996389 -0.19316741 1.0728915 -514.87075 0 450100 -514.87075 -514.87075 0.2673255 1.6572871 -0.72527421 -0.13003641 -514.87075 0 450200 -514.87075 -514.87075 0.57795046 0.19239022 0.99734144 0.54411971 -514.87075 0 450300 -514.87075 -514.87075 0.00035699166 -0.0014975273 -0.00061595626 0.0031844585 -514.87075 0 450347 -514.87075 -514.87075 -0.0004317726 -0.00061578231 -0.00014747405 -0.00053206143 -514.87075 0 Loop time of 0.575868 on 1 procs for 506 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 = -514.867703777 -514.870753188 -514.870753188 Force two-norm initial, final = 1.0009 8.62243e-07 Force max component initial, final = 0.948921 4.86337e-07 Final line search alpha, max atom move = 1 4.86337e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47472 | 0.47472 | 0.47472 | 0.0 | 82.44 Neigh | 0.03544 | 0.03544 | 0.03544 | 0.0 | 6.15 Comm | 0.016773 | 0.016773 | 0.016773 | 0.0 | 2.91 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.09 Other | | 0.04829 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 450347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450347 -514.73563 -514.73563 136.20377 -652.90782 -285.91032 1347.4295 -514.73563 0 450400 -514.74048 -514.74048 -58.694005 -76.919333 -18.189557 -80.973124 -514.74048 0 450500 -514.74056 -514.74056 -0.62799522 -1.3304659 -2.1896605 1.6361408 -514.74056 0 450600 -514.74056 -514.74056 -0.016818512 -0.56823495 -0.54789294 1.0656724 -514.74056 0 450700 -514.74056 -514.74056 0.046574574 0.26403941 -0.54248119 0.41816551 -514.74056 0 450771 -514.74056 -514.74056 -0.10145793 -0.15026074 -0.10956194 -0.044551116 -514.74056 0 Loop time of 0.497578 on 1 procs for 424 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 = -514.735627196 -514.740558813 -514.740558813 Force two-norm initial, final = 1.27068 0.00015735 Force max component initial, final = 1.06416 0.000118709 Final line search alpha, max atom move = 1 0.000118709 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40777 | 0.40777 | 0.40777 | 0.0 | 81.95 Neigh | 0.032928 | 0.032928 | 0.032928 | 0.0 | 6.62 Comm | 0.014668 | 0.014668 | 0.014668 | 0.0 | 2.95 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.09 Other | | 0.04169 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 450771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450771 -514.61894 -514.61894 212.2386 -403.38823 -270.47628 1310.5803 -514.61894 0 450800 -514.62323 -514.62323 -35.68665 62.827582 -75.501588 -94.385944 -514.62323 0 450900 -514.62338 -514.62338 6.8729619 6.3825524 12.643945 1.5923878 -514.62338 0 451000 -514.62339 -514.62339 -0.27102494 -0.030683199 1.2627466 -2.0451382 -514.62339 0 451047 -514.62339 -514.62339 0.026975402 0.13082566 -0.053470059 0.0035706079 -514.62339 0 Loop time of 0.360822 on 1 procs for 276 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 = -514.618937697 -514.623387723 -514.623387723 Force two-norm initial, final = 1.16824 0.000139355 Force max component initial, final = 1.03516 0.000103359 Final line search alpha, max atom move = 1 0.000103359 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27598 | 0.27598 | 0.27598 | 0.0 | 76.49 Neigh | 0.044204 | 0.044204 | 0.044204 | 0.0 | 12.25 Comm | 0.011579 | 0.011579 | 0.011579 | 0.0 | 3.21 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.08 Other | | 0.0287 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 451047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451047 -514.52228 -514.52228 268.10797 -201.71167 -256.29071 1262.3263 -514.52228 0 451100 -514.52599 -514.52599 -37.720086 -33.229486 -14.729127 -65.201645 -514.52599 0 451200 -514.52611 -514.52611 25.23704 26.383667 25.941985 23.38547 -514.52611 0 451300 -514.52614 -514.52614 -5.1466846 -9.3143343 -9.1083487 2.9826292 -514.52614 0 451400 -514.52614 -514.52614 1.4287236 1.3220838 1.8961765 1.0679106 -514.52614 0 451500 -514.52614 -514.52614 0.19587446 -0.37803608 0.63751723 0.32814222 -514.52614 0 451600 -514.52614 -514.52614 0.0011757525 -0.00011357308 0.0028023913 0.00083843939 -514.52614 0 451700 -514.52614 -514.52614 5.7688549e-06 4.373053e-05 -2.0673882e-05 -5.7500838e-06 -514.52614 0 451735 -514.52614 -514.52614 -6.6259025e-07 -1.7266951e-05 1.3330396e-05 1.9487839e-06 -514.52614 0 Loop time of 0.894396 on 1 procs for 688 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 = -514.522282143 -514.526143777 -514.526143777 Force two-norm initial, final = 1.08648 1.76674e-08 Force max component initial, final = 0.99719 1.36433e-08 Final line search alpha, max atom move = 1 1.36433e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65075 | 0.65075 | 0.65075 | 0.0 | 72.76 Neigh | 0.14597 | 0.14597 | 0.14597 | 0.0 | 16.32 Comm | 0.029887 | 0.029887 | 0.029887 | 0.0 | 3.34 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.08 Other | | 0.06695 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 290 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451735 -514.4515 -514.4515 272.85118 -89.279044 -245.66494 1153.4975 -514.4515 0 451800 -514.4545 -514.4545 -7.2775692 -7.0170598 -10.195113 -4.6205343 -514.4545 0 451900 -514.45455 -514.45455 -7.2563126 -6.2787025 -15.834225 0.34398971 -514.45455 0 452000 -514.45455 -514.45455 -0.056159466 -0.16469632 0.074509319 -0.078291398 -514.45455 0 452100 -514.45455 -514.45455 0.16474788 0.10082903 0.16885155 0.22456306 -514.45455 0 452200 -514.45455 -514.45455 0.041706992 0.0096168661 0.062998202 0.052505908 -514.45455 0 452300 -514.45455 -514.45455 0.02522938 0.036272671 -8.8368583e-05 0.039503838 -514.45455 0 452400 -514.45455 -514.45455 0.0027210039 0.0025588517 0.0031332979 0.0024708621 -514.45455 0 452500 -514.45455 -514.45455 4.157774e-05 4.0160742e-05 3.9322473e-05 4.5250005e-05 -514.45455 0 452553 -514.45455 -514.45455 1.3336125e-07 -1.837427e-08 6.0491597e-07 -1.8645795e-07 -514.45455 0 Loop time of 0.901015 on 1 procs for 818 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 = -514.451499043 -514.454546463 -514.454546463 Force two-norm initial, final = 0.980735 8.11302e-10 Force max component initial, final = 0.911394 4.78089e-10 Final line search alpha, max atom move = 1 4.78089e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76226 | 0.76226 | 0.76226 | 0.0 | 84.60 Neigh | 0.034697 | 0.034697 | 0.034697 | 0.0 | 3.85 Comm | 0.025902 | 0.025902 | 0.025902 | 0.0 | 2.87 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.08 Other | | 0.07723 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 452553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452553 -514.40862 -514.40862 212.72241 -49.423581 -220.58422 908.17502 -514.40862 0 452600 -514.41041 -514.41041 -9.6676406 -14.108372 -5.0652194 -9.8293306 -514.41041 0 452700 -514.41046 -514.41046 -0.37397661 -0.82979956 0.096347108 -0.38847738 -514.41046 0 452800 -514.41046 -514.41046 0.5230938 1.170599 -0.56586475 0.96454713 -514.41046 0 452900 -514.41046 -514.41046 0.45576682 -0.074453032 0.88977609 0.5519774 -514.41046 0 453000 -514.41046 -514.41046 0.00090316774 0.0059526269 -0.006153613 0.0029104893 -514.41046 0 453100 -514.41046 -514.41046 0.00029371745 0.00022037491 0.0003186402 0.00034213723 -514.41046 0 453200 -514.41046 -514.41046 3.1723143e-08 9.1493734e-08 -1.9445116e-07 1.9812685e-07 -514.41046 0 453240 -514.41046 -514.41046 1.3976173e-08 8.526422e-09 9.7878328e-09 2.3614263e-08 -514.41046 0 Loop time of 0.789546 on 1 procs for 687 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 = -514.408615319 -514.410457456 -514.410457456 Force two-norm initial, final = 0.772683 7.03231e-11 Force max component initial, final = 0.717705 1.92239e-11 Final line search alpha, max atom move = 1 1.92239e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67567 | 0.67567 | 0.67567 | 0.0 | 85.58 Neigh | 0.021437 | 0.021437 | 0.021437 | 0.0 | 2.72 Comm | 0.021867 | 0.021867 | 0.021867 | 0.0 | 2.77 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.09 Other | | 0.06973 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 453240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453240 -514.38901 -514.38901 88.07157 -76.420938 -151.10612 491.74177 -514.38901 0 453300 -514.38959 -514.38959 0.88548931 2.7667503 0.34960396 -0.45988631 -514.38959 0 453400 -514.3896 -514.3896 2.0851942 3.0708866 2.7915265 0.3931695 -514.3896 0 453500 -514.38961 -514.38961 -1.0528466 -0.30247328 -1.8581098 -0.99795661 -514.38961 0 453600 -514.38961 -514.38961 0.60004753 6.9739633 -1.2879453 -3.8858753 -514.38961 0 453700 -514.38961 -514.38961 -0.32098805 -0.059905912 -0.72635237 -0.17670588 -514.38961 0 453800 -514.38961 -514.38961 -0.14105522 -0.071690526 -0.54728863 0.19581349 -514.38961 0 453900 -514.38961 -514.38961 -0.25937718 -0.02294989 -0.46252278 -0.29265886 -514.38961 0 454000 -514.38961 -514.38961 0.032335259 0.10140005 0.078250254 -0.082644527 -514.38961 0 454067 -514.38961 -514.38961 0.0001978089 0.0031999443 0.00326331 -0.0058698277 -514.38961 0 Loop time of 0.972366 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 = -514.389007687 -514.389606199 -514.389606199 Force two-norm initial, final = 0.429731 5.91092e-06 Force max component initial, final = 0.38867 4.63919e-06 Final line search alpha, max atom move = 1 4.63919e-06 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82952 | 0.82952 | 0.82952 | 0.0 | 85.31 Neigh | 0.027565 | 0.027565 | 0.027565 | 0.0 | 2.83 Comm | 0.027424 | 0.027424 | 0.027424 | 0.0 | 2.82 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.09 Other | | 0.08681 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 454067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454067 -514.38614 -514.38614 26.726348 -29.764734 -32.457321 142.4011 -514.38614 0 454100 -514.38623 -514.38623 -3.0140128 -0.83638349 7.1809585 -15.386613 -514.38623 0 454200 -514.38624 -514.38624 -5.2085666 -4.9643833 -4.4801929 -6.1811237 -514.38624 0 454300 -514.38624 -514.38624 -0.91426225 -1.7076331 -0.76635298 -0.26880065 -514.38624 0 454400 -514.38624 -514.38624 0.26378393 0.94385786 0.56088877 -0.71339483 -514.38624 0 454500 -514.38624 -514.38624 0.20098555 0.26727466 0.31590987 0.01977211 -514.38624 0 454600 -514.38624 -514.38624 0.014572216 0.039852855 0.027532249 -0.023668454 -514.38624 0 454630 -514.38624 -514.38624 0.0024977501 0.011556073 0.0062037238 -0.010266547 -514.38624 0 Loop time of 0.646012 on 1 procs for 563 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 = -514.38613805 -514.386237557 -514.386237557 Force two-norm initial, final = 0.126889 1.40651e-05 Force max component initial, final = 0.11256 9.13471e-06 Final line search alpha, max atom move = 1 9.13471e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55923 | 0.55923 | 0.55923 | 0.0 | 86.57 Neigh | 0.010743 | 0.010743 | 0.010743 | 0.0 | 1.66 Comm | 0.017648 | 0.017648 | 0.017648 | 0.0 | 2.73 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.09 Other | | 0.05764 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 454630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454630 -514.39908 -514.39908 -3.4542732 63.946805 97.413314 -171.72294 -514.39908 0 454700 -514.39925 -514.39925 4.8762797 9.778682 8.4813996 -3.6312427 -514.39925 0 454800 -514.39926 -514.39926 -8.0796938 -4.5097143 -1.8131036 -17.916264 -514.39926 0 454900 -514.39926 -514.39926 1.2996383 1.0632684 1.0123237 1.8233226 -514.39926 0 455000 -514.39926 -514.39926 -0.088305062 0.063081406 0.53616156 -0.86415815 -514.39926 0 455100 -514.39926 -514.39926 -0.23740033 -0.23952564 -0.4500601 -0.022615252 -514.39926 0 455186 -514.39926 -514.39926 0.10252243 0.10572475 0.17768808 0.024154453 -514.39926 0 Loop time of 0.678429 on 1 procs for 556 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 = -514.39907592 -514.399263602 -514.399263602 Force two-norm initial, final = 0.178621 0.000195231 Force max component initial, final = 0.13574 0.000140449 Final line search alpha, max atom move = 1 0.000140449 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55571 | 0.55571 | 0.55571 | 0.0 | 81.91 Neigh | 0.043927 | 0.043927 | 0.043927 | 0.0 | 6.47 Comm | 0.020385 | 0.020385 | 0.020385 | 0.0 | 3.00 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.08 Other | | 0.05773 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 455186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455186 -514.43182 -514.43182 -87.233988 90.752123 185.83106 -538.28515 -514.43182 0 455200 -514.43255 -514.43255 59.78921 50.554609 91.377988 37.435032 -514.43255 0 455300 -514.43272 -514.43272 17.600678 16.336986 15.189687 21.27536 -514.43272 0 455400 -514.43273 -514.43273 3.7433 -1.2980229 -1.5413846 14.069308 -514.43273 0 455500 -514.43274 -514.43274 -2.5343997 -5.4620451 -4.9874913 2.8463374 -514.43274 0 455600 -514.43274 -514.43274 -0.096312884 0.53615656 -0.40592025 -0.41917496 -514.43274 0 455700 -514.43274 -514.43274 -0.015503481 0.033450914 -0.1317842 0.05182284 -514.43274 0 455800 -514.43274 -514.43274 -0.0037824507 0.1022002 -0.080892324 -0.032655228 -514.43274 0 455900 -514.43274 -514.43274 0.0044993313 -0.00050402347 0.010060259 0.0039417583 -514.43274 0 456000 -514.43274 -514.43274 1.5264814e-07 -7.8711873e-07 -5.874336e-07 1.8324968e-06 -514.43274 0 456100 -514.43274 -514.43274 -2.0337899e-08 -1.4293935e-08 -1.7277969e-08 -2.9441792e-08 -514.43274 0 456106 -514.43274 -514.43274 -2.8244221e-09 -8.1354781e-09 -3.2764586e-09 2.9386704e-09 -514.43274 0 Loop time of 1.09473 on 1 procs for 920 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 = -514.431819842 -514.432740692 -514.432740692 Force two-norm initial, final = 0.482042 1.14859e-11 Force max component initial, final = 0.425487 6.43016e-12 Final line search alpha, max atom move = 1 6.43016e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87491 | 0.87491 | 0.87491 | 0.0 | 79.92 Neigh | 0.096083 | 0.096083 | 0.096083 | 0.0 | 8.78 Comm | 0.033631 | 0.033631 | 0.033631 | 0.0 | 3.07 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.02 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.09 Other | | 0.08893 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 192 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456106 -514.49012 -514.49012 -199.24018 74.758022 220.05799 -892.53656 -514.49012 0 456200 -514.49221 -514.49221 0.2051981 24.209026 16.396996 -39.990428 -514.49221 0 456300 -514.49223 -514.49223 21.344159 20.024181 19.479677 24.528617 -514.49223 0 456400 -514.49224 -514.49224 -0.12855563 -4.8596071 -3.9940366 8.4679768 -514.49224 0 456500 -514.49224 -514.49224 -1.9962256 -6.7119167 0.81626068 -0.093020886 -514.49224 0 456600 -514.49224 -514.49224 0.00028783696 0.001327026 0.0026679712 -0.0031314864 -514.49224 0 456700 -514.49224 -514.49224 0.00025326647 0.00036093576 0.00034953816 4.9325504e-05 -514.49224 0 456800 -514.49224 -514.49224 1.1884331e-05 1.485803e-05 6.0704084e-06 1.4724555e-05 -514.49224 0 456871 -514.49224 -514.49224 -6.7775321e-08 -1.1221895e-07 1.1812028e-08 -1.0291904e-07 -514.49224 0 Loop time of 0.999878 on 1 procs for 765 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 = -514.490124253 -514.492242785 -514.492242785 Force two-norm initial, final = 0.767362 1.62926e-10 Force max component initial, final = 0.705447 8.86833e-11 Final line search alpha, max atom move = 1 8.86833e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76602 | 0.76602 | 0.76602 | 0.0 | 76.61 Neigh | 0.12297 | 0.12297 | 0.12297 | 0.0 | 12.30 Comm | 0.031981 | 0.031981 | 0.031981 | 0.0 | 3.20 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.08 Other | | 0.078 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 234 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456871 -514.57535 -514.57535 -243.46851 125.2521 230.14373 -1085.8014 -514.57535 0 456900 -514.57834 -514.57834 -20.770505 -9.9582233 -32.896327 -19.456964 -514.57834 0 457000 -514.57848 -514.57848 0.60920401 3.2217979 1.7339352 -3.128121 -514.57848 0 457100 -514.57848 -514.57848 -0.16344397 -0.046057068 0.16038039 -0.60465521 -514.57848 0 457200 -514.57848 -514.57848 0.021810212 -0.0021547153 0.00512013 0.06246522 -514.57848 0 457300 -514.57848 -514.57848 0.0019504574 0.0010792278 0.0085552717 -0.0037831274 -514.57848 0 457302 -514.57848 -514.57848 0.0032637485 -0.0034239004 0.015493825 -0.002278679 -514.57848 0 Loop time of 0.499592 on 1 procs for 431 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 = -514.575352802 -514.578476716 -514.578476716 Force two-norm initial, final = 0.931463 1.81099e-05 Force max component initial, final = 0.858066 1.22411e-05 Final line search alpha, max atom move = 1 1.22411e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41835 | 0.41835 | 0.41835 | 0.0 | 83.74 Neigh | 0.023484 | 0.023484 | 0.023484 | 0.0 | 4.70 Comm | 0.01419 | 0.01419 | 0.01419 | 0.0 | 2.84 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.15 Other | | 0.0427 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 457302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457302 -514.68276 -514.68276 -231.54273 249.95641 239.40256 -1183.9872 -514.68276 0 457400 -514.6865 -514.6865 22.69365 24.972921 65.429874 -22.321843 -514.6865 0 457500 -514.68654 -514.68654 0.77144424 -7.3395526 -6.4571092 16.110994 -514.68654 0 457600 -514.68655 -514.68655 -6.1276241 -8.3685385 -7.8417474 -2.1725865 -514.68655 0 457700 -514.68655 -514.68655 0.18207245 1.1956622 0.31805596 -0.9675008 -514.68655 0 457800 -514.68655 -514.68655 0.41815523 0.63499117 0.085121537 0.53435298 -514.68655 0 457838 -514.68655 -514.68655 0.0063303016 0.057715189 -0.049627284 0.010903 -514.68655 0 Loop time of 0.775203 on 1 procs for 536 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 = -514.68275613 -514.686546848 -514.686546848 Force two-norm initial, final = 1.03002 6.18309e-05 Force max component initial, final = 0.935496 4.55922e-05 Final line search alpha, max atom move = 1 4.55922e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54615 | 0.54615 | 0.54615 | 0.0 | 70.45 Neigh | 0.14481 | 0.14481 | 0.14481 | 0.0 | 18.68 Comm | 0.026554 | 0.026554 | 0.026554 | 0.0 | 3.43 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.07 Other | | 0.05698 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 Neighbor list builds = 270 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457838 -514.80544 -514.80544 -176.69311 462.31085 262.53624 -1254.9264 -514.80544 0 457900 -514.80961 -514.80961 -42.167308 13.109342 -27.552258 -112.05901 -514.80961 0 458000 -514.80975 -514.80975 19.660681 29.76432 28.479442 0.73828212 -514.80975 0 458100 -514.80978 -514.80978 9.5905811 14.824659 14.869671 -0.92258618 -514.80978 0 458200 -514.80979 -514.80979 -0.5221434 0.22680133 -1.1213184 -0.67191315 -514.80979 0 458300 -514.80979 -514.80979 -0.39906196 2.4661135 1.6513511 -5.3146505 -514.80979 0 458400 -514.80979 -514.80979 -0.34831364 -0.27485661 -0.27864668 -0.49143762 -514.80979 0 458500 -514.80979 -514.80979 -0.0099760355 -0.50475546 0.59998527 -0.12515792 -514.80979 0 458600 -514.80979 -514.80979 0.0057853403 0.035992444 0.022462339 -0.041098762 -514.80979 0 458699 -514.80979 -514.80979 9.215931e-07 0.00070041583 -0.00023544524 -0.00046220582 -514.80979 0 Loop time of 1.18709 on 1 procs for 861 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 = -514.805435482 -514.809789348 -514.809789348 Force two-norm initial, final = 1.13456 6.91147e-07 Force max component initial, final = 0.991399 5.53188e-07 Final line search alpha, max atom move = 1 5.53188e-07 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83012 | 0.83012 | 0.83012 | 0.0 | 69.93 Neigh | 0.22913 | 0.22913 | 0.22913 | 0.0 | 19.30 Comm | 0.041231 | 0.041231 | 0.041231 | 0.0 | 3.47 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.07 Other | | 0.08555 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 454 Dangerous builds = 388 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458699 -514.93631 -514.93631 -120.04954 684.93354 274.59832 -1319.6805 -514.93631 0 458700 -514.9367 -514.9367 186.69625 194.58895 115.24713 250.25266 -514.9367 0 458800 -514.9411 -514.9411 -13.845865 7.9520698 13.227981 -62.717644 -514.9411 0 458900 -514.94113 -514.94113 -4.3370945 -6.5227026 -6.3028782 -0.18570273 -514.94113 0 459000 -514.94113 -514.94113 0.27024239 0.20588552 0.20854878 0.39629288 -514.94113 0 459100 -514.94113 -514.94113 -0.071321495 -0.09939641 -0.013286265 -0.10128181 -514.94113 0 459200 -514.94113 -514.94113 0.0013343422 -0.0021512233 0.0065164818 -0.00036223208 -514.94113 0 459300 -514.94113 -514.94113 1.1601114e-05 9.3217939e-06 9.4009061e-06 1.6080642e-05 -514.94113 0 459400 -514.94113 -514.94113 -2.8265245e-07 -1.8333703e-07 -3.6897766e-07 -2.9564267e-07 -514.94113 0 459498 -514.94113 -514.94113 -7.2223189e-09 4.4620471e-09 -8.1045671e-09 -1.8024437e-08 -514.94113 0 Loop time of 0.926211 on 1 procs for 799 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 = -514.936305192 -514.94112896 -514.94112896 Force two-norm initial, final = 1.25046 1.94536e-11 Force max component initial, final = 1.04245 1.4242e-11 Final line search alpha, max atom move = 1 1.4242e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76555 | 0.76555 | 0.76555 | 0.0 | 82.65 Neigh | 0.0548 | 0.0548 | 0.0548 | 0.0 | 5.92 Comm | 0.026976 | 0.026976 | 0.026976 | 0.0 | 2.91 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.09 Other | | 0.07792 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 459498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459498 -515.06726 -515.06726 -129.13891 758.98863 240.58052 -1386.9859 -515.06726 0 459500 -515.06777 -515.06777 -381.57207 -492.1049 -419.81829 -232.79303 -515.06777 0 459600 -515.0725 -515.0725 -11.888691 -28.919023 -5.6505836 -1.0964649 -515.0725 0 459700 -515.07254 -515.07254 -1.207768 1.7098454 1.0073113 -6.3404608 -515.07254 0 459800 -515.07255 -515.07255 -3.9921587 -3.6351223 -3.2617017 -5.0796521 -515.07255 0 459900 -515.07255 -515.07255 1.7991598 2.184257 -2.1989612 5.4121836 -515.07255 0 460000 -515.07255 -515.07255 -0.011348652 0.021842724 -0.12430582 0.068417144 -515.07255 0 460100 -515.07255 -515.07255 -5.7296386e-05 -0.00032956944 -0.00037835694 0.00053603722 -515.07255 0 460200 -515.07255 -515.07255 -1.632894e-06 -4.840804e-07 -6.4012724e-06 1.9866709e-06 -515.07255 0 460243 -515.07255 -515.07255 2.1793204e-08 -5.5103328e-08 -8.1742506e-09 1.2865719e-07 -515.07255 0 Loop time of 0.880703 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 = -515.067261614 -515.072545992 -515.072545992 Force two-norm initial, final = 1.31808 1.45341e-10 Force max component initial, final = 1.09555 1.01656e-10 Final line search alpha, max atom move = 1 1.01656e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72581 | 0.72581 | 0.72581 | 0.0 | 82.41 Neigh | 0.054302 | 0.054302 | 0.054302 | 0.0 | 6.17 Comm | 0.025574 | 0.025574 | 0.025574 | 0.0 | 2.90 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.09 Other | | 0.07409 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 460243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460243 -515.18968 -515.18968 -253.3341 587.8796 137.3221 -1485.204 -515.18968 0 460300 -515.19569 -515.19569 8.4288844 5.817919 -1.0893133 20.558047 -515.19569 0 460400 -515.19578 -515.19578 -2.5835791 -3.2020421 1.3319802 -5.8806754 -515.19578 0 460500 -515.19578 -515.19578 -1.8482266 -1.04061 -1.6381385 -2.8659314 -515.19578 0 460600 -515.19579 -515.19579 -0.40757429 -0.19040235 -0.60384819 -0.42847232 -515.19579 0 460700 -515.19579 -515.19579 -0.00046194745 -0.0095071763 0.0020333979 0.0060879361 -515.19579 0 460800 -515.19579 -515.19579 -2.4552687e-05 -0.00021792221 -2.9834218e-05 0.00017409837 -515.19579 0 460900 -515.19579 -515.19579 -1.6640357e-05 -1.8962036e-05 -1.3242902e-05 -1.7716135e-05 -515.19579 0 461000 -515.19579 -515.19579 1.1561506e-07 3.3882746e-07 5.53084e-07 -5.4506627e-07 -515.19579 0 461073 -515.19579 -515.19579 -4.0900825e-08 -3.89518e-08 -4.3723405e-08 -4.0027269e-08 -515.19579 0 Loop time of 0.976741 on 1 procs for 830 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 = -515.189682713 -515.195785483 -515.195785483 Force two-norm initial, final = 1.3244 5.72842e-11 Force max component initial, final = 1.17306 3.453e-11 Final line search alpha, max atom move = 1 3.453e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81283 | 0.81283 | 0.81283 | 0.0 | 83.22 Neigh | 0.052507 | 0.052507 | 0.052507 | 0.0 | 5.38 Comm | 0.027945 | 0.027945 | 0.027945 | 0.0 | 2.86 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.09 Other | | 0.08242 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 461073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461073 -515.29838 -515.29838 -447.75317 267.62718 -6.1968524 -1604.6899 -515.29838 0 461100 -515.30503 -515.30503 83.858029 87.811255 146.68855 17.07428 -515.30503 0 461200 -515.30551 -515.30551 -4.2443309 -2.8053304 -4.2392991 -5.6883631 -515.30551 0 461300 -515.30552 -515.30552 -0.43495135 -0.49065017 -0.34029278 -0.47391108 -515.30552 0 461400 -515.30552 -515.30552 0.01831551 0.1018401 -0.021994754 -0.024898811 -515.30552 0 461434 -515.30552 -515.30552 -0.0002705442 -0.00062765838 0.016951882 -0.017135856 -515.30552 0 Loop time of 0.452231 on 1 procs for 361 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 = -515.29837839 -515.30551757 -515.30551757 Force two-norm initial, final = 1.3463 2.10275e-05 Force max component initial, final = 1.26725 1.35349e-05 Final line search alpha, max atom move = 1 1.35349e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3564 | 0.3564 | 0.3564 | 0.0 | 78.81 Neigh | 0.044415 | 0.044415 | 0.044415 | 0.0 | 9.82 Comm | 0.013757 | 0.013757 | 0.013757 | 0.0 | 3.04 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.08 Other | | 0.03721 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 461434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461434 -515.39032 -515.39032 -566.12847 -16.188265 -96.235871 -1585.9613 -515.39032 0 461500 -515.39722 -515.39722 11.705966 34.418462 -48.345513 49.044949 -515.39722 0 461600 -515.39733 -515.39733 -4.3161558 -6.5837776 -5.5071042 -0.85758554 -515.39733 0 461700 -515.39733 -515.39733 -0.047601403 -0.15420737 0.93485663 -0.92345347 -515.39733 0 461800 -515.39733 -515.39733 0.13790512 0.0089944992 0.28185712 0.12286375 -515.39733 0 461900 -515.39733 -515.39733 2.6192898e-05 0.00020507084 -2.3220419e-05 -0.00010327173 -515.39733 0 462000 -515.39733 -515.39733 3.6212961e-07 -2.9775175e-06 1.2133306e-06 2.8505758e-06 -515.39733 0 462083 -515.39733 -515.39733 -1.5782252e-08 -4.9872431e-08 2.0817319e-07 -2.0564752e-07 -515.39733 0 Loop time of 0.773339 on 1 procs for 649 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 = -515.390321922 -515.397332815 -515.397332815 Force two-norm initial, final = 1.31307 2.52687e-10 Force max component initial, final = 1.25213 1.64309e-10 Final line search alpha, max atom move = 1 1.64309e-10 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63867 | 0.63867 | 0.63867 | 0.0 | 82.59 Neigh | 0.045915 | 0.045915 | 0.045915 | 0.0 | 5.94 Comm | 0.022947 | 0.022947 | 0.022947 | 0.0 | 2.97 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.12 Other | | 0.06472 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 462083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462083 -515.45808 -515.45808 -471.68174 -143.14788 -93.508511 -1178.3888 -515.45808 0 462100 -515.46168 -515.46168 -222.72438 -148.61399 -339.83216 -179.72699 -515.46168 0 462200 -515.46211 -515.46211 -15.904271 -37.760372 -20.688904 10.736463 -515.46211 0 462300 -515.46213 -515.46213 -5.0635521 -0.662778 -0.9852662 -13.542612 -515.46213 0 462400 -515.46215 -515.46215 -5.9031987 -10.667488 -2.3664339 -4.6756744 -515.46215 0 462500 -515.46215 -515.46215 0.080605358 0.21920561 0.057852884 -0.035242419 -515.46215 0 462600 -515.46215 -515.46215 0.070200964 0.1447984 0.11453848 -0.048733983 -515.46215 0 462700 -515.46215 -515.46215 0.1156671 0.17386777 0.061792739 0.1113408 -515.46215 0 462800 -515.46215 -515.46215 0.011408564 -0.056137877 -0.00969998 0.10006355 -515.46215 0 462900 -515.46215 -515.46215 4.4129189e-05 -3.434016e-06 2.1401653e-05 0.00011441993 -515.46215 0 463000 -515.46215 -515.46215 2.5472978e-06 2.521404e-06 2.2319065e-06 2.8885831e-06 -515.46215 0 463078 -515.46215 -515.46215 5.1877878e-08 1.7161905e-08 3.3985625e-08 1.044861e-07 -515.46215 0 Loop time of 1.22496 on 1 procs for 995 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 = -515.45808142 -515.462149289 -515.462149289 Force two-norm initial, final = 0.983979 1.13469e-10 Force max component initial, final = 0.930041 8.24686e-11 Final line search alpha, max atom move = 1 8.24686e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9599 | 0.9599 | 0.9599 | 0.0 | 78.36 Neigh | 0.12812 | 0.12812 | 0.12812 | 0.0 | 10.46 Comm | 0.037882 | 0.037882 | 0.037882 | 0.0 | 3.09 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.08 Other | | 0.09786 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 234 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463078 -515.487 -515.487 -193.22197 -163.76825 -32.328423 -383.56924 -515.487 0 463100 -515.4881 -515.4881 -53.425511 -93.981579 52.106094 -118.40105 -515.4881 0 463200 -515.48821 -515.48821 -4.9303296 -34.210387 -3.704772 23.12417 -515.48821 0 463300 -515.48822 -515.48822 -0.58059169 -0.65890928 -0.30956732 -0.77329846 -515.48822 0 463400 -515.48822 -515.48822 -0.21533916 -0.56870771 0.3092573 -0.38656708 -515.48822 0 463500 -515.48822 -515.48822 0.00081253539 -0.0001031354 0.0043523192 -0.0018115776 -515.48822 0 463600 -515.48822 -515.48822 3.1303724e-07 3.6853911e-06 -4.3256807e-06 1.5794012e-06 -515.48822 0 463608 -515.48822 -515.48822 2.2516439e-06 8.6091221e-06 -5.9436509e-06 4.0894606e-06 -515.48822 0 Loop time of 0.573473 on 1 procs for 530 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 = -515.487000233 -515.488223746 -515.488223746 Force two-norm initial, final = 0.370847 1.01041e-08 Force max component initial, final = 0.30265 6.79238e-09 Final line search alpha, max atom move = 1 6.79238e-09 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48482 | 0.48482 | 0.48482 | 0.0 | 84.54 Neigh | 0.023941 | 0.023941 | 0.023941 | 0.0 | 4.17 Comm | 0.016353 | 0.016353 | 0.016353 | 0.0 | 2.85 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.09 Other | | 0.04769 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 Neighbor list builds = 48 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 : 463608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463608 -515.46931 -515.46931 156.7821 -151.64661 36.909549 585.08336 -515.46931 0 463700 -515.47105 -515.47105 10.083075 29.46982 -13.205924 13.985329 -515.47105 0 463800 -515.47106 -515.47106 -2.8200426 -4.1885524 0.25951811 -4.5310935 -515.47106 0 463900 -515.47106 -515.47106 1.6743946 2.2028835 0.97493707 1.8453632 -515.47106 0 464000 -515.47106 -515.47106 -0.070542875 -0.013734995 -0.047124124 -0.15076951 -515.47106 0 464100 -515.47106 -515.47106 -0.10659096 -0.038406097 -0.16115236 -0.12021441 -515.47106 0 464200 -515.47106 -515.47106 -0.0030872311 -0.00070998101 -0.0027727844 -0.0057789279 -515.47106 0 464300 -515.47106 -515.47106 -1.8831474e-05 -2.1255319e-05 -3.2527614e-05 -2.7114901e-06 -515.47106 0 464400 -515.47106 -515.47106 1.257934e-08 4.363658e-09 -1.9447297e-08 5.282166e-08 -515.47106 0 464432 -515.47106 -515.47106 1.0283047e-07 8.7016845e-08 1.1759863e-07 1.0387595e-07 -515.47106 0 Loop time of 0.968572 on 1 procs for 824 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 = -515.469306268 -515.471062627 -515.471062627 Force two-norm initial, final = 0.531426 1.41689e-10 Force max component initial, final = 0.461605 9.27829e-11 Final line search alpha, max atom move = 1 9.27829e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82537 | 0.82537 | 0.82537 | 0.0 | 85.21 Neigh | 0.029927 | 0.029927 | 0.029927 | 0.0 | 3.09 Comm | 0.027154 | 0.027154 | 0.027154 | 0.0 | 2.80 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.09 Other | | 0.08509 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 464432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464432 -515.41303 -515.41303 292.50294 -315.30222 55.989135 1136.8219 -515.41303 0 464500 -515.41653 -515.41653 -17.527996 6.5581474 -7.6427705 -51.499365 -515.41653 0 464600 -515.41658 -515.41658 -0.52068215 -0.51419797 -1.139882 0.092033526 -515.41658 0 464700 -515.41658 -515.41658 -0.051767293 0.021899529 -0.13258159 -0.044619821 -515.41658 0 464800 -515.41658 -515.41658 -0.0082698299 -0.014107673 -0.001091383 -0.0096104338 -515.41658 0 464900 -515.41658 -515.41658 -0.0007805849 -0.00089027306 -0.00057811939 -0.00087336225 -515.41658 0 465000 -515.41658 -515.41658 -5.1666693e-08 2.077454e-07 -2.9997753e-07 -6.2767945e-08 -515.41658 0 465099 -515.41658 -515.41658 -1.3960594e-08 -1.899197e-08 -9.2396354e-09 -1.3650178e-08 -515.41658 0 Loop time of 0.782208 on 1 procs for 667 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 = -515.413031989 -515.416578738 -515.416578738 Force two-norm initial, final = 0.989762 2.01055e-11 Force max component initial, final = 0.896962 1.49896e-11 Final line search alpha, max atom move = 1 1.49896e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65679 | 0.65679 | 0.65679 | 0.0 | 83.97 Neigh | 0.034518 | 0.034518 | 0.034518 | 0.0 | 4.41 Comm | 0.02227 | 0.02227 | 0.02227 | 0.0 | 2.85 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.09 Other | | 0.06781 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 465099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465099 -515.32845 -515.32845 260.68283 -575.73391 75.322948 1282.4594 -515.32845 0 465100 -515.32877 -515.32877 -342.05827 -399.33245 -244.80325 -382.0391 -515.32877 0 465200 -515.33266 -515.33266 5.0488172 6.1614819 3.6883734 5.2965964 -515.33266 0 465300 -515.33267 -515.33267 -4.301259 -6.1399012 0.5024613 -7.266337 -515.33267 0 465400 -515.33267 -515.33267 -0.013625689 -0.0022293991 -0.042748265 0.0041005961 -515.33267 0 465500 -515.33267 -515.33267 -8.0498836e-05 -0.00068101273 -0.00058475543 0.0010242716 -515.33267 0 465600 -515.33267 -515.33267 2.2650039e-09 1.5307517e-08 5.5041199e-09 -1.4016625e-08 -515.33267 0 465615 -515.33267 -515.33267 -8.5400621e-08 -9.500482e-08 -8.5498236e-08 -7.5698808e-08 -515.33267 0 Loop time of 0.627336 on 1 procs for 516 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 = -515.32844659 -515.332667376 -515.332667376 Force two-norm initial, final = 1.17073 1.18365e-10 Force max component initial, final = 1.01199 7.4997e-11 Final line search alpha, max atom move = 1 7.4997e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52037 | 0.52037 | 0.52037 | 0.0 | 82.95 Neigh | 0.0344 | 0.0344 | 0.0344 | 0.0 | 5.48 Comm | 0.018233 | 0.018233 | 0.018233 | 0.0 | 2.91 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.09 Other | | 0.05364 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 Neighbor list builds = 67 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 : 465615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465615 -515.22388 -515.22388 245.32487 -706.71031 113.8643 1328.8206 -515.22388 0 465700 -515.22833 -515.22833 17.963399 38.117193 24.009307 -8.2363022 -515.22833 0 465800 -515.22836 -515.22836 0.6226806 0.074314845 0.84379523 0.94993172 -515.22836 0 465900 -515.22836 -515.22836 0.14088503 -0.57479507 0.42146039 0.57598976 -515.22836 0 466000 -515.22836 -515.22836 0.003963166 0.056043245 -0.047040488 0.002886741 -515.22836 0 466100 -515.22836 -515.22836 0.00015145394 0.00035155084 0.00020479791 -0.00010198692 -515.22836 0 466184 -515.22836 -515.22836 2.4725203e-08 3.9825881e-07 -3.9046871e-07 6.6385514e-08 -515.22836 0 Loop time of 0.659964 on 1 procs for 569 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 = -515.223877767 -515.22835814 -515.22835814 Force two-norm initial, final = 1.25265 5.49576e-10 Force max component initial, final = 1.04866 3.14423e-10 Final line search alpha, max atom move = 1 3.14423e-10 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55614 | 0.55614 | 0.55614 | 0.0 | 84.27 Neigh | 0.027842 | 0.027842 | 0.027842 | 0.0 | 4.22 Comm | 0.018755 | 0.018755 | 0.018755 | 0.0 | 2.84 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.09 Other | | 0.05652 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 466184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466184 -515.10988 -515.10988 289.52354 -635.34999 143.46814 1360.4525 -515.10988 0 466200 -515.11407 -515.11407 111.9913 243.57441 63.899648 28.499847 -515.11407 0 466300 -515.11446 -515.11446 3.9846789 -2.3510547 1.2976427 13.007449 -515.11446 0 466400 -515.11447 -515.11447 -0.72393576 -0.46723544 -2.0828494 0.37827759 -515.11447 0 466500 -515.11447 -515.11447 -0.18826928 0.69043365 -2.9548313 1.6995898 -515.11447 0 466585 -515.11447 -515.11447 -0.0053629962 -0.0051274564 -0.0048789916 -0.0060825407 -515.11447 0 Loop time of 0.513069 on 1 procs for 401 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 = -515.109881396 -515.114470327 -515.114470327 Force two-norm initial, final = 1.25475 7.70647e-06 Force max component initial, final = 1.07372 4.79967e-06 Final line search alpha, max atom move = 1 4.79967e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39074 | 0.39074 | 0.39074 | 0.0 | 76.16 Neigh | 0.065442 | 0.065442 | 0.065442 | 0.0 | 12.76 Comm | 0.016839 | 0.016839 | 0.016839 | 0.0 | 3.28 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.07 Other | | 0.03956 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 129 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466585 -514.99717 -514.99717 326.60829 -476.63708 127.19387 1329.2681 -514.99717 0 466600 -515.0011 -515.0011 26.423279 11.737947 59.473918 8.0579729 -515.0011 0 466700 -515.00149 -515.00149 -10.094932 -12.602413 -1.7391176 -15.943265 -515.00149 0 466800 -515.00149 -515.00149 0.057192369 0.089312719 0.11798713 -0.035722745 -515.00149 0 466900 -515.00149 -515.00149 -0.00011551758 -0.0033184628 0.0098850304 -0.0069131204 -515.00149 0 466949 -515.00149 -515.00149 -2.6513571e-06 0.0024708032 0.0010450776 -0.0035238348 -515.00149 0 Loop time of 0.422083 on 1 procs for 364 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 = -514.997167778 -515.00148932 -515.00148932 Force two-norm initial, final = 1.1843 3.95541e-06 Force max component initial, final = 1.04923 2.78109e-06 Final line search alpha, max atom move = 1 2.78109e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34557 | 0.34557 | 0.34557 | 0.0 | 81.87 Neigh | 0.028557 | 0.028557 | 0.028557 | 0.0 | 6.77 Comm | 0.012237 | 0.012237 | 0.012237 | 0.0 | 2.90 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.08 Other | | 0.03528 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 466949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466949 -514.89428 -514.89428 321.45857 -362.51521 51.957954 1274.933 -514.89428 0 467000 -514.89799 -514.89799 -9.0459006 -5.4277616 -11.008488 -10.701452 -514.89799 0 467100 -514.89805 -514.89805 -0.098324078 1.1066117 -3.3481361 1.9465521 -514.89805 0 467200 -514.89805 -514.89805 1.2125251 -0.71632639 3.6051434 0.7487582 -514.89805 0 467300 -514.89805 -514.89805 0.078542212 0.20505066 -0.046458423 0.077034398 -514.89805 0 467400 -514.89805 -514.89805 -4.791883e-05 -0.0005465913 7.6193386e-05 0.00032664142 -514.89805 0 467500 -514.89805 -514.89805 -3.4157159e-06 8.9285634e-05 -0.00011954882 2.0016037e-05 -514.89805 0 467587 -514.89805 -514.89805 3.3519357e-08 -6.6514488e-08 1.7037214e-07 -3.2995773e-09 -514.89805 0 Loop time of 0.735249 on 1 procs for 638 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 = -514.894280353 -514.898047313 -514.898047313 Force two-norm initial, final = 1.10584 4.43673e-10 Force max component initial, final = 1.00649 1.34518e-10 Final line search alpha, max atom move = 1 1.34518e-10 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61923 | 0.61923 | 0.61923 | 0.0 | 84.22 Neigh | 0.031911 | 0.031911 | 0.031911 | 0.0 | 4.34 Comm | 0.020825 | 0.020825 | 0.020825 | 0.0 | 2.83 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.09 Other | | 0.06252 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 Neighbor list builds = 65 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 : 467587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467587 -514.8081 -514.8081 315.85304 -243.48211 -29.398535 1220.4398 -514.8081 0 467600 -514.81083 -514.81083 -209.1833 195.98469 -234.83996 -588.69463 -514.81083 0 467700 -514.81123 -514.81123 -1.6323186 6.5793014 -2.8111977 -8.6650595 -514.81123 0 467800 -514.81123 -514.81123 3.4904347 -0.76319532 3.4939498 7.7405496 -514.81123 0 467900 -514.81123 -514.81123 1.4830414 2.8023885 3.7803409 -2.1336052 -514.81123 0 468000 -514.81123 -514.81123 -0.19806773 -0.18723613 -0.26324892 -0.14371814 -514.81123 0 468100 -514.81123 -514.81123 -0.018835664 -0.058817092 -0.00060970265 0.0029198018 -514.81123 0 468118 -514.81123 -514.81123 -0.016257306 -0.023811715 -0.0050378349 -0.019922368 -514.81123 0 Loop time of 0.661142 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 = -514.808104428 -514.81123388 -514.81123388 Force two-norm initial, final = 1.03048 2.70402e-05 Force max component initial, final = 0.963619 1.88055e-05 Final line search alpha, max atom move = 1 1.88055e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54946 | 0.54946 | 0.54946 | 0.0 | 83.11 Neigh | 0.035175 | 0.035175 | 0.035175 | 0.0 | 5.32 Comm | 0.019095 | 0.019095 | 0.019095 | 0.0 | 2.89 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.09 Other | | 0.05673 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20314 ave 20314 max 20314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20314 Ave neighs/atom = 175.121 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 : 468118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468118 -514.74415 -514.74415 349.04583 -25.91355 -60.139631 1133.1907 -514.74415 0 468200 -514.74664 -514.74664 9.9007932 -6.8628836 17.892096 18.673167 -514.74664 0 468300 -514.74666 -514.74666 -0.28131106 0.025095284 -0.15648448 -0.71254397 -514.74666 0 468400 -514.74666 -514.74666 -0.16511396 -0.10812716 -0.15372975 -0.23348496 -514.74666 0 468500 -514.74666 -514.74666 0.017257952 0.25554483 -0.082408219 -0.12136276 -514.74666 0 468600 -514.74666 -514.74666 -0.0068353444 -0.00025173919 -0.016413345 -0.0038409487 -514.74666 0 468683 -514.74666 -514.74666 6.3149762e-06 -0.00014042504 -0.0002846946 0.00044406457 -514.74666 0 Loop time of 0.639033 on 1 procs for 565 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 = -514.744153794 -514.746658054 -514.746658054 Force two-norm initial, final = 0.93475 5.53624e-07 Force max component initial, final = 0.894884 3.5066e-07 Final line search alpha, max atom move = 1 3.5066e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52848 | 0.52848 | 0.52848 | 0.0 | 82.70 Neigh | 0.037253 | 0.037253 | 0.037253 | 0.0 | 5.83 Comm | 0.018893 | 0.018893 | 0.018893 | 0.0 | 2.96 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.09 Other | | 0.05372 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 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 : 468683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468683 -514.70622 -514.70622 351.6081 162.0793 -48.51087 941.25587 -514.70622 0 468700 -514.70774 -514.70774 -179.61376 -144.06462 -276.89439 -117.88227 -514.70774 0 468800 -514.70795 -514.70795 0.87855108 5.0801673 -4.5405324 2.0960183 -514.70795 0 468900 -514.70795 -514.70795 0.66940568 0.25175796 0.72796102 1.0284981 -514.70795 0 469000 -514.70795 -514.70795 0.00039521614 -0.035425587 0.0062083332 0.030402903 -514.70795 0 469100 -514.70795 -514.70795 -9.8279617e-06 -1.569646e-05 -2.6598067e-06 -1.1127618e-05 -514.70795 0 469191 -514.70795 -514.70795 4.7228803e-10 4.1264046e-09 -1.2791328e-09 -1.4304076e-09 -514.70795 0 Loop time of 0.622228 on 1 procs for 508 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 = -514.706221107 -514.707950761 -514.707950761 Force two-norm initial, final = 0.784276 1.02311e-11 Force max component initial, final = 0.743463 3.25972e-12 Final line search alpha, max atom move = 1 3.25972e-12 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52268 | 0.52268 | 0.52268 | 0.0 | 84.00 Neigh | 0.025837 | 0.025837 | 0.025837 | 0.0 | 4.15 Comm | 0.018007 | 0.018007 | 0.018007 | 0.0 | 2.89 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.09 Other | | 0.05505 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 469191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469191 -514.69352 -514.69352 218.18591 139.36505 -15.837929 531.03061 -514.69352 0 469200 -514.69408 -514.69408 -109.93591 -233.75823 86.861338 -182.91084 -514.69408 0 469300 -514.69427 -514.69427 -3.3820651 -19.907214 12.199252 -2.4382329 -514.69427 0 469400 -514.69428 -514.69428 0.91030998 0.84049642 1.6748317 0.21560183 -514.69428 0 469500 -514.69428 -514.69428 1.7834042 2.0509434 0.43684161 2.8624276 -514.69428 0 469600 -514.69428 -514.69428 0.00039586129 -0.0046123867 0.0065215222 -0.00072155165 -514.69428 0 469700 -514.69428 -514.69428 4.3847693e-06 5.0505983e-05 9.705139e-06 -4.7056814e-05 -514.69428 0 469800 -514.69428 -514.69428 2.136047e-09 -4.2327518e-08 8.1576129e-09 4.0578046e-08 -514.69428 0 469808 -514.69428 -514.69428 2.7902081e-08 8.7896353e-08 4.2189198e-09 -8.4090292e-09 -514.69428 0 Loop time of 0.713124 on 1 procs for 617 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 = -514.693518015 -514.694281977 -514.694281977 Force two-norm initial, final = 0.453955 7.37096e-11 Force max component initial, final = 0.419528 6.94456e-11 Final line search alpha, max atom move = 1 6.94456e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60072 | 0.60072 | 0.60072 | 0.0 | 84.24 Neigh | 0.028343 | 0.028343 | 0.028343 | 0.0 | 3.97 Comm | 0.020693 | 0.020693 | 0.020693 | 0.0 | 2.90 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.09 Other | | 0.06255 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 469808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469808 -514.70171 -514.70171 -34.882249 -74.060129 18.229587 -48.816207 -514.70171 0 469900 -514.70195 -514.70195 5.1621312 4.0333428 7.3867131 4.0663376 -514.70195 0 470000 -514.70196 -514.70196 -0.21353716 1.3387587 -0.45676108 -1.5226091 -514.70196 0 470100 -514.70196 -514.70196 -0.014022792 -0.017625254 -0.022193194 -0.002249928 -514.70196 0 470145 -514.70196 -514.70196 0.0057523756 0.014729582 0.0064979255 -0.0039703808 -514.70196 0 Loop time of 0.404658 on 1 procs for 337 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 = -514.701708843 -514.701959403 -514.701959403 Force two-norm initial, final = 0.110127 1.83712e-05 Force max component initial, final = 0.058517 1.16384e-05 Final line search alpha, max atom move = 1 1.16384e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32271 | 0.32271 | 0.32271 | 0.0 | 79.75 Neigh | 0.03565 | 0.03565 | 0.03565 | 0.0 | 8.81 Comm | 0.012558 | 0.012558 | 0.012558 | 0.0 | 3.10 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.08 Other | | 0.03337 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 470145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470145 -514.73036 -514.73036 -209.74863 -187.20725 54.95871 -496.99736 -514.73036 0 470200 -514.73112 -514.73112 19.969983 21.725833 16.911821 21.272294 -514.73112 0 470300 -514.73114 -514.73114 -3.2711213 -2.9783944 -4.5657638 -2.2692056 -514.73114 0 470400 -514.73114 -514.73114 -3.1443113 -2.550021 -1.6313246 -5.2515884 -514.73114 0 470500 -514.73114 -514.73114 -0.36364062 -0.36349343 -0.32219502 -0.40523341 -514.73114 0 470600 -514.73114 -514.73114 0.0028476024 0.0074117093 -0.0043493577 0.0054804556 -514.73114 0 470700 -514.73114 -514.73114 -0.00088901846 -0.0018376701 -0.00093850607 0.00010912079 -514.73114 0 470800 -514.73114 -514.73114 -2.1150807e-05 -1.5487316e-05 -7.5836523e-06 -4.0381452e-05 -514.73114 0 470823 -514.73114 -514.73114 1.4057416e-06 1.9660915e-05 -9.1171245e-06 -6.3265655e-06 -514.73114 0 Loop time of 0.79616 on 1 procs for 678 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 = -514.730362646 -514.731142729 -514.731142729 Force two-norm initial, final = 0.449708 1.82657e-08 Force max component initial, final = 0.392684 1.55339e-08 Final line search alpha, max atom move = 1 1.55339e-08 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66943 | 0.66943 | 0.66943 | 0.0 | 84.08 Neigh | 0.034414 | 0.034414 | 0.034414 | 0.0 | 4.32 Comm | 0.022945 | 0.022945 | 0.022945 | 0.0 | 2.88 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.09 Other | | 0.06853 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20290 ave 20290 max 20290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20290 Ave neighs/atom = 174.914 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 : 470823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470823 -514.78153 -514.78153 -227.37418 -61.154946 89.015316 -709.9829 -514.78153 0 470900 -514.78295 -514.78295 -4.0128251 2.0907797 -13.404487 -0.72476794 -514.78295 0 471000 -514.78297 -514.78297 -3.499774 -2.5872447 -7.5541773 -0.35790012 -514.78297 0 471100 -514.78297 -514.78297 -2.2429863 -6.2639407 -2.6569624 2.1919442 -514.78297 0 471200 -514.78297 -514.78297 -0.020584627 0.083864402 -0.17633984 0.030721555 -514.78297 0 471300 -514.78297 -514.78297 0.02813534 0.033900382 0.015357399 0.035148238 -514.78297 0 471400 -514.78297 -514.78297 -2.436985e-05 0.0001414428 -0.00013032544 -8.4226917e-05 -514.78297 0 471500 -514.78297 -514.78297 -2.8937086e-07 -8.0966995e-07 -8.0045954e-07 7.420169e-07 -514.78297 0 471506 -514.78297 -514.78297 -1.2190901e-08 -2.0713099e-07 2.4161223e-08 1.4639707e-07 -514.78297 0 Loop time of 0.779171 on 1 procs for 683 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 = -514.781530057 -514.782969822 -514.782969822 Force two-norm initial, final = 0.606308 2.66989e-10 Force max component initial, final = 0.560899 1.63625e-10 Final line search alpha, max atom move = 1 1.63625e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65668 | 0.65668 | 0.65668 | 0.0 | 84.28 Neigh | 0.032221 | 0.032221 | 0.032221 | 0.0 | 4.14 Comm | 0.022203 | 0.022203 | 0.022203 | 0.0 | 2.85 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.09 Other | | 0.06725 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 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 : 471506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471506 -514.8533 -514.8533 -191.00464 154.12881 87.870739 -815.01348 -514.8533 0 471600 -514.85522 -514.85522 -36.451588 -43.090164 -30.806864 -35.457737 -514.85522 0 471700 -514.85524 -514.85524 0.52311283 3.791482 3.2025284 -5.4246719 -514.85524 0 471800 -514.85525 -514.85525 5.6415622 6.2167217 5.9127983 4.7951667 -514.85525 0 471900 -514.85525 -514.85525 -0.41117538 -2.3919207 0.71209443 0.44630007 -514.85525 0 472000 -514.85525 -514.85525 -0.01796162 0.04567842 -0.022695251 -0.076868028 -514.85525 0 472100 -514.85525 -514.85525 -0.00029279125 -0.00050878477 0.0011871797 -0.0015567687 -514.85525 0 472188 -514.85525 -514.85525 -0.00012164054 -0.00019978722 -9.5450245e-05 -6.9684168e-05 -514.85525 0 Loop time of 0.838323 on 1 procs for 682 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 = -514.853302701 -514.85524748 -514.85524748 Force two-norm initial, final = 0.70509 1.83628e-07 Force max component initial, final = 0.643795 1.57796e-07 Final line search alpha, max atom move = 1 1.57796e-07 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6496 | 0.6496 | 0.6496 | 0.0 | 77.49 Neigh | 0.094881 | 0.094881 | 0.094881 | 0.0 | 11.32 Comm | 0.02641 | 0.02641 | 0.02641 | 0.0 | 3.15 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.08 Other | | 0.06661 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20310 ave 20310 max 20310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20310 Ave neighs/atom = 175.086 Neighbor list builds = 186 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472188 -514.94123 -514.94123 -229.51261 249.83725 23.280725 -961.65582 -514.94123 0 472200 -514.94362 -514.94362 105.53331 -65.200252 157.29545 224.50472 -514.94362 0 472300 -514.94394 -514.94394 29.44828 57.025567 8.077234 23.24204 -514.94394 0 472400 -514.94394 -514.94394 1.5142964 3.6833521 -0.40025713 1.2597942 -514.94394 0 472500 -514.94394 -514.94394 0.12095959 -0.03850627 0.27193934 0.1294457 -514.94394 0 472600 -514.94394 -514.94394 0.43947482 0.4994491 0.73503604 0.083939305 -514.94394 0 472700 -514.94394 -514.94394 0.072324406 0.03354962 0.07460498 0.10881862 -514.94394 0 472778 -514.94394 -514.94394 0.0068583077 -0.00025628152 -0.011006356 0.03183756 -514.94394 0 Loop time of 0.66228 on 1 procs for 590 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 = -514.941232072 -514.943940693 -514.943940693 Force two-norm initial, final = 0.83806 2.77752e-05 Force max component initial, final = 0.759556 2.5149e-05 Final line search alpha, max atom move = 1 2.5149e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55625 | 0.55625 | 0.55625 | 0.0 | 83.99 Neigh | 0.029787 | 0.029787 | 0.029787 | 0.0 | 4.50 Comm | 0.018998 | 0.018998 | 0.018998 | 0.0 | 2.87 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.09 Other | | 0.05654 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 472778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472778 -515.04126 -515.04126 -283.28282 316.58466 -61.800837 -1104.6323 -515.04126 0 472800 -515.0446 -515.0446 -85.103557 -21.255394 -136.38839 -97.666883 -515.0446 0 472900 -515.04476 -515.04476 7.6533441 4.3908621 14.815594 3.7535763 -515.04476 0 473000 -515.04477 -515.04477 -0.78797709 -1.2113466 -0.55370528 -0.59887933 -515.04477 0 473100 -515.04477 -515.04477 -0.25554463 -0.27526709 -0.11375765 -0.37760915 -515.04477 0 473200 -515.04477 -515.04477 0.402808 0.1002921 1.117752 -0.0096200665 -515.04477 0 473300 -515.04477 -515.04477 0.048865467 -0.005473283 0.2837154 -0.13164572 -515.04477 0 473394 -515.04477 -515.04477 0.0015567134 -0.0009845663 -0.0035227211 0.0091774275 -515.04477 0 Loop time of 0.714474 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 = -515.041259281 -515.044769256 -515.044769256 Force two-norm initial, final = 0.966761 1.79661e-05 Force max component initial, final = 0.872386 7.24867e-06 Final line search alpha, max atom move = 1 7.24867e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58578 | 0.58578 | 0.58578 | 0.0 | 81.99 Neigh | 0.046311 | 0.046311 | 0.046311 | 0.0 | 6.48 Comm | 0.021279 | 0.021279 | 0.021279 | 0.0 | 2.98 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.09 Other | | 0.06036 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 Neighbor list builds = 86 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 : 473394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473394 -515.14745 -515.14745 -281.47006 459.13137 -103.89601 -1199.6455 -515.14745 0 473400 -515.15064 -515.15064 -17.518757 26.002355 -123.19828 44.639657 -515.15064 0 473500 -515.15142 -515.15142 -36.497218 -9.734889 -20.245317 -79.511448 -515.15142 0 473600 -515.15146 -515.15146 1.5919197 1.7093781 1.9895098 1.0768713 -515.15146 0 473700 -515.15146 -515.15146 1.3883789 -0.048026783 3.9630346 0.25012874 -515.15146 0 473800 -515.15146 -515.15146 -0.11801351 -0.1037701 -0.12447609 -0.12579435 -515.15146 0 473900 -515.15146 -515.15146 0.0024866325 -0.00048794541 0.00030858593 0.0076392569 -515.15146 0 474000 -515.15146 -515.15146 -0.00013352477 -7.2643156e-05 -0.00010534047 -0.00022259069 -515.15146 0 474100 -515.15146 -515.15146 -2.6322919e-05 -2.5957275e-05 -2.461579e-05 -2.8395694e-05 -515.15146 0 474200 -515.15146 -515.15146 -1.3985584e-08 -4.7342257e-09 3.1387541e-08 -6.8610067e-08 -515.15146 0 474287 -515.15146 -515.15146 4.4874398e-09 -2.5986963e-08 1.9131797e-08 2.0317486e-08 -515.15146 0 Loop time of 1.03463 on 1 procs for 893 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 = -515.147454669 -515.151459538 -515.151459538 Force two-norm initial, final = 1.07425 3.05843e-11 Force max component initial, final = 0.947293 2.05136e-11 Final line search alpha, max atom move = 1 2.05136e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86726 | 0.86726 | 0.86726 | 0.0 | 83.82 Neigh | 0.045102 | 0.045102 | 0.045102 | 0.0 | 4.36 Comm | 0.030619 | 0.030619 | 0.030619 | 0.0 | 2.96 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.09 Other | | 0.09051 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 474287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474287 -515.25101 -515.25101 -233.14717 604.91524 -88.277757 -1216.079 -515.25101 0 474300 -515.25451 -515.25451 -18.507641 82.870458 60.458065 -198.85145 -515.25451 0 474400 -515.25506 -515.25506 -0.35399124 -3.364516 0.69251876 1.6100235 -515.25506 0 474500 -515.25507 -515.25507 -0.0073443569 0.60039954 -0.21592122 -0.40651139 -515.25507 0 474600 -515.25507 -515.25507 -0.94322586 -0.58910329 -1.5419163 -0.69865803 -515.25507 0 474700 -515.25507 -515.25507 -0.04621767 -0.088446298 -0.084373868 0.034167155 -515.25507 0 474800 -515.25507 -515.25507 -0.00060128822 -0.00047684341 -0.00063898763 -0.00068803362 -515.25507 0 474900 -515.25507 -515.25507 -3.3836986e-06 -3.5691645e-06 -3.5112515e-06 -3.07068e-06 -515.25507 0 474990 -515.25507 -515.25507 4.1180344e-08 -1.6714107e-07 3.8137212e-07 -9.0690018e-08 -515.25507 0 Loop time of 0.802686 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 = -515.251005533 -515.255069534 -515.255069534 Force two-norm initial, final = 1.12618 3.40379e-10 Force max component initial, final = 0.960144 3.01099e-10 Final line search alpha, max atom move = 1 3.01099e-10 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66978 | 0.66978 | 0.66978 | 0.0 | 83.44 Neigh | 0.040049 | 0.040049 | 0.040049 | 0.0 | 4.99 Comm | 0.023214 | 0.023214 | 0.023214 | 0.0 | 2.89 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.09 Other | | 0.06873 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 80 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 : 474990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474990 -515.34103 -515.34103 -206.47788 618.72151 -61.440286 -1176.7149 -515.34103 0 475000 -515.3441 -515.3441 -348.43854 -327.1198 -594.86156 -123.33427 -515.3441 0 475100 -515.34484 -515.34484 23.237928 31.315871 -0.44635705 38.844271 -515.34484 0 475200 -515.34487 -515.34487 -1.498553 2.155316 0.80033278 -7.4513077 -515.34487 0 475300 -515.34487 -515.34487 -1.3136837 -1.7492082 -1.8137484 -0.37809451 -515.34487 0 475400 -515.34487 -515.34487 0.069280707 1.9154896 -1.9716251 0.2639777 -515.34487 0 475500 -515.34487 -515.34487 0.00020436855 0.00075005025 -0.0011285645 0.00099161991 -515.34487 0 475600 -515.34487 -515.34487 2.0608198e-05 1.1278751e-05 2.438475e-05 2.6161094e-05 -515.34487 0 475700 -515.34487 -515.34487 2.012942e-06 1.3098761e-06 1.0652315e-06 3.6637185e-06 -515.34487 0 475738 -515.34487 -515.34487 9.2696567e-08 1.2582002e-07 2.1804822e-08 1.3046485e-07 -515.34487 0 Loop time of 0.892048 on 1 procs for 748 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 = -515.341031344 -515.344873313 -515.344873313 Force two-norm initial, final = 1.09716 1.53122e-10 Force max component initial, final = 0.928973 1.03022e-10 Final line search alpha, max atom move = 1 1.03022e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7066 | 0.7066 | 0.7066 | 0.0 | 79.21 Neigh | 0.083335 | 0.083335 | 0.083335 | 0.0 | 9.34 Comm | 0.027563 | 0.027563 | 0.027563 | 0.0 | 3.09 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.08 Other | | 0.07366 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 Neighbor list builds = 164 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475738 -515.40814 -515.40814 -243.30184 453.68282 -63.117104 -1120.4712 -515.40814 0 475800 -515.41161 -515.41161 -44.469535 -15.997258 28.076553 -145.4879 -515.41161 0 475900 -515.41167 -515.41167 1.2371315 2.4966414 -1.3680153 2.5827684 -515.41167 0 476000 -515.41167 -515.41167 0.033276857 -0.15834982 0.22660718 0.031573212 -515.41167 0 476030 -515.41167 -515.41167 0.10361425 0.12640608 0.091531234 0.092905445 -515.41167 0 Loop time of 0.353456 on 1 procs for 292 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 = -515.408138342 -515.411667867 -515.411667867 Force two-norm initial, final = 0.998097 0.000150958 Force max component initial, final = 0.884491 9.97455e-05 Final line search alpha, max atom move = 1 9.97455e-05 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27691 | 0.27691 | 0.27691 | 0.0 | 78.34 Neigh | 0.036274 | 0.036274 | 0.036274 | 0.0 | 10.26 Comm | 0.011031 | 0.011031 | 0.011031 | 0.0 | 3.12 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.08 Other | | 0.02889 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 476030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476030 -515.44659 -515.44659 -254.98283 259.73422 -106.40245 -918.28026 -515.44659 0 476100 -515.44891 -515.44891 53.712077 60.195166 33.419721 67.521345 -515.44891 0 476200 -515.44896 -515.44896 -1.4212982 -8.196851 0.97912943 2.9538269 -515.44896 0 476300 -515.44896 -515.44896 -0.0047138457 -0.17791721 -0.014886261 0.17866193 -515.44896 0 476349 -515.44896 -515.44896 0.00038166783 0.00078528543 0.0065737552 -0.0062140371 -515.44896 0 Loop time of 0.405361 on 1 procs for 319 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 = -515.44658816 -515.448960698 -515.448960698 Force two-norm initial, final = 0.792097 1.49878e-05 Force max component initial, final = 0.724791 5.18822e-06 Final line search alpha, max atom move = 1 5.18822e-06 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31274 | 0.31274 | 0.31274 | 0.0 | 77.15 Neigh | 0.046857 | 0.046857 | 0.046857 | 0.0 | 11.56 Comm | 0.012986 | 0.012986 | 0.012986 | 0.0 | 3.20 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.08 Other | | 0.03237 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 476349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476349 -515.4483 -515.4483 -78.511145 215.16828 -139.2349 -311.46682 -515.4483 0 476400 -515.44925 -515.44925 28.402377 23.756527 32.476747 28.973856 -515.44925 0 476500 -515.44931 -515.44931 5.1976364 -3.8497975 -4.4621702 23.904877 -515.44931 0 476600 -515.44935 -515.44935 10.868357 3.5960068 9.1429111 19.866153 -515.44935 0 476700 -515.44935 -515.44935 -0.1764323 -0.14966324 0.031085835 -0.41071948 -515.44935 0 476800 -515.44935 -515.44935 0.067602238 0.017242006 -0.09790166 0.28346637 -515.44935 0 476900 -515.44935 -515.44935 0.0017472351 0.0061000895 0.0098825698 -0.010740954 -515.44935 0 477000 -515.44935 -515.44935 0.00024140923 0.0005668436 0.00045033765 -0.00029295357 -515.44935 0 477100 -515.44935 -515.44935 1.0585916e-07 7.040195e-09 -1.135247e-07 4.2406199e-07 -515.44935 0 477191 -515.44935 -515.44935 6.0981364e-09 4.8143935e-09 2.2769411e-09 1.1203075e-08 -515.44935 0 Loop time of 1.10466 on 1 procs for 842 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 = -515.448303594 -515.449352169 -515.449352169 Force two-norm initial, final = 0.35395 1.4461e-11 Force max component initial, final = 0.245804 8.84171e-12 Final line search alpha, max atom move = 1 8.84171e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84081 | 0.84081 | 0.84081 | 0.0 | 76.12 Neigh | 0.13893 | 0.13893 | 0.13893 | 0.0 | 12.58 Comm | 0.035754 | 0.035754 | 0.035754 | 0.0 | 3.24 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.08 Other | | 0.08806 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20062 ave 20062 max 20062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20062 Ave neighs/atom = 172.948 Neighbor list builds = 256 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477191 -515.40821 -515.40821 241.83732 235.84856 -110.08015 599.74353 -515.40821 0 477200 -515.41004 -515.41004 -147.14201 -100.40745 100.56132 -441.57989 -515.41004 0 477300 -515.41036 -515.41036 -25.87723 -32.255187 -10.92749 -34.449013 -515.41036 0 477400 -515.41037 -515.41037 -3.2638318 -3.3659617 -3.4648459 -2.9606877 -515.41037 0 477500 -515.41037 -515.41037 -0.025216892 -0.01781643 -0.23252708 0.17469284 -515.41037 0 477600 -515.41037 -515.41037 -0.00037159982 -0.0022098584 0.00033753029 0.0007575287 -515.41037 0 477634 -515.41037 -515.41037 -0.00010502676 -3.003273e-05 -6.6875156e-05 -0.00021817238 -515.41037 0 Loop time of 0.493595 on 1 procs for 443 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 = -515.408212568 -515.410374477 -515.410374477 Force two-norm initial, final = 0.573231 1.91556e-07 Force max component initial, final = 0.473285 1.72169e-07 Final line search alpha, max atom move = 1 1.72169e-07 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40735 | 0.40735 | 0.40735 | 0.0 | 82.53 Neigh | 0.030109 | 0.030109 | 0.030109 | 0.0 | 6.10 Comm | 0.014381 | 0.014381 | 0.014381 | 0.0 | 2.91 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.09 Other | | 0.04124 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 Neighbor list builds = 61 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 : 477634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477634 -515.333 -515.333 434.98142 128.43773 -65.172633 1241.6792 -515.333 0 477700 -515.33805 -515.33805 54.439594 160.43278 -28.092964 30.978971 -515.33805 0 477800 -515.3381 -515.3381 -0.6864385 0.98276125 3.1167077 -6.1587844 -515.3381 0 477900 -515.3381 -515.3381 -0.23950124 -0.47293284 -0.083973925 -0.16159697 -515.3381 0 478000 -515.3381 -515.3381 -0.0052850233 0.0036300396 -0.014281428 -0.0052036811 -515.3381 0 478100 -515.3381 -515.3381 -0.0015903602 -0.0030389784 -0.0036886122 0.0019565101 -515.3381 0 478148 -515.3381 -515.3381 -4.4646897e-05 -3.2633013e-05 -4.6165767e-05 -5.5141912e-05 -515.3381 0 Loop time of 0.571754 on 1 procs for 514 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 = -515.333000777 -515.338097503 -515.338097503 Force two-norm initial, final = 1.05999 7.71533e-08 Force max component initial, final = 0.979996 4.35181e-08 Final line search alpha, max atom move = 1 4.35181e-08 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47855 | 0.47855 | 0.47855 | 0.0 | 83.70 Neigh | 0.027574 | 0.027574 | 0.027574 | 0.0 | 4.82 Comm | 0.016392 | 0.016392 | 0.016392 | 0.0 | 2.87 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.11 Other | | 0.04852 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 478148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478148 -515.23408 -515.23408 411.18397 -150.57856 -73.733591 1457.8641 -515.23408 0 478200 -515.24043 -515.24043 -174.5374 -45.982555 -304.424 -173.20564 -515.24043 0 478300 -515.24058 -515.24058 0.30964666 0.065391571 -0.079547772 0.94309618 -515.24058 0 478400 -515.24058 -515.24058 -0.035102901 -0.0061273309 -0.089829618 -0.009351754 -515.24058 0 478500 -515.24058 -515.24058 -0.0092628606 0.046911976 -0.035056479 -0.039644078 -515.24058 0 478600 -515.24058 -515.24058 -8.8918071e-05 -0.00031904961 0.00019167852 -0.00013938311 -515.24058 0 478603 -515.24058 -515.24058 0.00022944992 0.00023456907 0.00022652414 0.00022725656 -515.24058 0 Loop time of 0.514994 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 = -515.234081471 -515.240582092 -515.240582092 Force two-norm initial, final = 1.24223 3.54561e-07 Force max component initial, final = 1.15089 1.85248e-07 Final line search alpha, max atom move = 1 1.85248e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42312 | 0.42312 | 0.42312 | 0.0 | 82.16 Neigh | 0.032408 | 0.032408 | 0.032408 | 0.0 | 6.29 Comm | 0.015353 | 0.015353 | 0.015353 | 0.0 | 2.98 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.09 Other | | 0.04358 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 478603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478603 -515.11699 -515.11699 263.7499 -519.99898 -146.2034 1457.4521 -515.11699 0 478700 -515.12326 -515.12326 -5.6676094 -7.9616664 -7.8616052 -1.1795566 -515.12326 0 478800 -515.12326 -515.12326 1.6320577 -0.39114073 5.1342207 0.15309316 -515.12326 0 478900 -515.12326 -515.12326 0.31967825 0.15324057 0.38846272 0.41733146 -515.12326 0 479000 -515.12326 -515.12326 8.0686829e-05 -0.00029245177 0.00047640708 5.8105171e-05 -515.12326 0 479043 -515.12326 -515.12326 -3.4348941e-06 -5.4576651e-05 -1.4226624e-05 5.8498593e-05 -515.12326 0 Loop time of 0.529375 on 1 procs for 440 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 = -515.116985324 -515.123264688 -515.123264688 Force two-norm initial, final = 1.30706 2.00845e-07 Force max component initial, final = 1.15081 4.618e-08 Final line search alpha, max atom move = 1 4.618e-08 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42397 | 0.42397 | 0.42397 | 0.0 | 80.09 Neigh | 0.044341 | 0.044341 | 0.044341 | 0.0 | 8.38 Comm | 0.015932 | 0.015932 | 0.015932 | 0.0 | 3.01 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.19 Other | | 0.04403 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 77 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 : 479043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479043 -514.98717 -514.98717 103.463 -817.14901 -241.81543 1369.3534 -514.98717 0 479100 -514.9926 -514.9926 7.2074048 20.051518 30.143877 -28.57318 -514.9926 0 479200 -514.99267 -514.99267 4.1790944 7.7189864 6.6413439 -1.8230471 -514.99267 0 479300 -514.99267 -514.99267 0.47849912 0.82116246 0.24610353 0.36823137 -514.99267 0 479400 -514.99267 -514.99267 -0.001042914 -0.0057549401 -0.0040816794 0.0067078775 -514.99267 0 479500 -514.99267 -514.99267 -1.7221243e-06 4.6798857e-05 -6.0344784e-05 8.3795538e-06 -514.99267 0 479600 -514.99267 -514.99267 3.3348702e-08 -1.4565049e-07 -7.0177974e-08 3.1587456e-07 -514.99267 0 479632 -514.99267 -514.99267 1.1352214e-08 2.8457905e-08 -4.994917e-08 5.5547906e-08 -514.99267 0 Loop time of 0.664454 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 = -514.987169631 -514.992670113 -514.992670113 Force two-norm initial, final = 1.34338 7.17307e-11 Force max component initial, final = 1.08139 4.3853e-11 Final line search alpha, max atom move = 1 4.3853e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56442 | 0.56442 | 0.56442 | 0.0 | 84.94 Neigh | 0.021785 | 0.021785 | 0.021785 | 0.0 | 3.28 Comm | 0.018831 | 0.018831 | 0.018831 | 0.0 | 2.83 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.10 Other | | 0.05859 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 479632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479632 -514.85279 -514.85279 69.836722 -838.88047 -288.4441 1336.8347 -514.85279 0 479700 -514.85785 -514.85785 26.389496 28.597624 29.715255 20.855608 -514.85785 0 479800 -514.8579 -514.8579 3.569579 -0.27587112 5.2476483 5.7369598 -514.8579 0 479900 -514.8579 -514.8579 0.013606054 0.077610507 -0.019224935 -0.017567412 -514.8579 0 480000 -514.8579 -514.8579 -6.8081855e-05 -0.0026317407 0.0025262156 -9.8720447e-05 -514.8579 0 480100 -514.8579 -514.8579 9.0457993e-07 6.0952006e-06 -4.1777817e-06 7.9632086e-07 -514.8579 0 480200 -514.8579 -514.8579 4.0991434e-08 -7.8500062e-08 4.4065703e-08 1.5740866e-07 -514.8579 0 480213 -514.8579 -514.8579 -8.9272948e-09 -7.5423379e-09 -9.0760117e-09 -1.0163535e-08 -514.8579 0 Loop time of 0.697101 on 1 procs for 581 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 = -514.852787384 -514.857901048 -514.857901048 Force two-norm initial, final = 1.33331 3.78615e-11 Force max component initial, final = 1.05576 1.17429e-11 Final line search alpha, max atom move = 1 1.17429e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57794 | 0.57794 | 0.57794 | 0.0 | 82.91 Neigh | 0.038007 | 0.038007 | 0.038007 | 0.0 | 5.45 Comm | 0.020309 | 0.020309 | 0.020309 | 0.0 | 2.91 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.09 Other | | 0.06008 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 480213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480213 -514.783 -514.783 335.93271 -0.1288478 -152.12768 1160.0547 -514.783 0 480300 -514.78583 -514.78583 19.810845 -8.7070239 41.225166 26.914393 -514.78583 0 480400 -514.78585 -514.78585 1.0711632 -1.0587043 2.9437362 1.3284575 -514.78585 0 480500 -514.78585 -514.78585 -0.1344901 -0.82627263 0.33292325 0.089879097 -514.78585 0 480600 -514.78585 -514.78585 0.068896995 0.15363617 0.22043232 -0.1673775 -514.78585 0 480700 -514.78585 -514.78585 0.0050342901 -0.026348536 0.010787506 0.030663901 -514.78585 0 480749 -514.78585 -514.78585 -0.013696644 -0.01982554 -0.012534356 -0.0087300357 -514.78585 0 Loop time of 0.594714 on 1 procs for 536 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 = -514.783000583 -514.785847205 -514.785847205 Force two-norm initial, final = 0.967074 1.99897e-05 Force max component initial, final = 0.916184 1.56611e-05 Final line search alpha, max atom move = 1 1.56611e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49758 | 0.49758 | 0.49758 | 0.0 | 83.67 Neigh | 0.028749 | 0.028749 | 0.028749 | 0.0 | 4.83 Comm | 0.017215 | 0.017215 | 0.017215 | 0.0 | 2.89 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.08 Other | | 0.05057 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 480749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480749 -514.64913 -514.64913 124.20765 -656.35918 -340.60912 1369.5913 -514.64913 0 480800 -514.65409 -514.65409 -11.93243 -68.047778 -1.0712196 33.321706 -514.65409 0 480900 -514.65421 -514.65421 -1.789084 -2.7048889 2.3841615 -5.0465247 -514.65421 0 481000 -514.65422 -514.65422 0.63648233 1.4282864 1.9353748 -1.4542142 -514.65422 0 481100 -514.65422 -514.65422 -0.18487109 -0.16494955 -0.25264897 -0.13701475 -514.65422 0 481200 -514.65422 -514.65422 0.02821052 0.05574146 -0.0033597588 0.03224986 -514.65422 0 481300 -514.65422 -514.65422 8.3162047e-06 -0.00014591559 -0.00011989916 0.00029076337 -514.65422 0 481400 -514.65422 -514.65422 6.9278143e-07 1.1303622e-06 3.7664381e-07 5.7133829e-07 -514.65422 0 481500 -514.65422 -514.65422 2.2120392e-07 9.9359395e-08 2.8784797e-07 2.764044e-07 -514.65422 0 481516 -514.65422 -514.65422 7.9212833e-08 6.5019206e-08 1.2171004e-07 5.0909254e-08 -514.65422 0 Loop time of 0.903847 on 1 procs for 767 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 = -514.649132806 -514.654215689 -514.654215689 Force two-norm initial, final = 1.29497 1.17778e-10 Force max component initial, final = 1.08189 9.61556e-11 Final line search alpha, max atom move = 1 9.61556e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76675 | 0.76675 | 0.76675 | 0.0 | 84.83 Neigh | 0.030724 | 0.030724 | 0.030724 | 0.0 | 3.40 Comm | 0.025717 | 0.025717 | 0.025717 | 0.0 | 2.85 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.09 Other | | 0.07965 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 481516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481516 -514.53394 -514.53394 200.42625 -389.92601 -315.65919 1306.864 -514.53394 0 481600 -514.53841 -514.53841 -6.3750059 -11.751678 9.639204 -17.012543 -514.53841 0 481700 -514.53843 -514.53843 -4.3796689 -4.7660023 -3.6322106 -4.7407938 -514.53843 0 481800 -514.53843 -514.53843 0.31967672 -0.51634081 -0.65170024 2.1270712 -514.53843 0 481900 -514.53843 -514.53843 -0.50330519 -0.32737701 -0.23778523 -0.94475333 -514.53843 0 482000 -514.53843 -514.53843 -0.011587864 -0.0012091864 -0.039276954 0.005722548 -514.53843 0 482100 -514.53843 -514.53843 -0.023153556 -0.13941352 0.11820783 -0.04825497 -514.53843 0 482200 -514.53843 -514.53843 -0.0033345361 0.00083665944 -0.0058453976 -0.0049948701 -514.53843 0 482265 -514.53843 -514.53843 -0.036977636 -0.026847935 -0.051887068 -0.032197905 -514.53843 0 Loop time of 0.887819 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 = -514.533939324 -514.538429863 -514.538429863 Force two-norm initial, final = 1.16893 5.27885e-05 Force max component initial, final = 1.03244 4.10004e-05 Final line search alpha, max atom move = 1 4.10004e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72198 | 0.72198 | 0.72198 | 0.0 | 81.32 Neigh | 0.064316 | 0.064316 | 0.064316 | 0.0 | 7.24 Comm | 0.026594 | 0.026594 | 0.026594 | 0.0 | 3.00 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.08 Other | | 0.07405 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 122 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 : 482265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482265 -514.441 -514.441 275.67637 -154.26431 -266.50156 1247.795 -514.441 0 482300 -514.44472 -514.44472 48.569698 127.3966 -72.286146 90.598642 -514.44472 0 482400 -514.4449 -514.4449 -2.7332724 -4.1201571 -1.7575316 -2.3221286 -514.4449 0 482500 -514.44491 -514.44491 1.763484 0.25071492 2.2196738 2.8200633 -514.44491 0 482600 -514.44491 -514.44491 -0.5114405 -2.0632275 -0.8184453 1.3473513 -514.44491 0 482700 -514.44491 -514.44491 0.014785298 0.078644569 0.12151622 -0.1558049 -514.44491 0 482800 -514.44491 -514.44491 0.00027630789 0.00027256854 0.00035758112 0.000198774 -514.44491 0 482892 -514.44491 -514.44491 -1.2876717e-05 -4.223053e-06 -1.3868422e-05 -2.0538677e-05 -514.44491 0 Loop time of 0.747415 on 1 procs for 627 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 = -514.440996196 -514.444906259 -514.444906259 Force two-norm initial, final = 1.07237 2.13151e-08 Force max component initial, final = 0.985932 1.62271e-08 Final line search alpha, max atom move = 1 1.62271e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61806 | 0.61806 | 0.61806 | 0.0 | 82.69 Neigh | 0.041455 | 0.041455 | 0.041455 | 0.0 | 5.55 Comm | 0.02265 | 0.02265 | 0.02265 | 0.0 | 3.03 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.09 Other | | 0.06444 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 482892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482892 -514.37537 -514.37537 265.94391 -60.553025 -235.00732 1093.3921 -514.37537 0 482900 -514.37763 -514.37763 153.73654 670.50465 -28.785005 -180.51003 -514.37763 0 483000 -514.37824 -514.37824 10.398054 9.824553 9.2670301 12.102579 -514.37824 0 483100 -514.37825 -514.37825 0.20261136 -0.19626273 0.6370193 0.16707752 -514.37825 0 483200 -514.37825 -514.37825 -0.085111691 0.074198997 -0.070057709 -0.25947636 -514.37825 0 483300 -514.37825 -514.37825 -0.0024612021 0.040385118 -0.039622003 -0.0081467213 -514.37825 0 483362 -514.37825 -514.37825 -0.00030986836 -0.00066490304 -0.00085552171 0.00059081966 -514.37825 0 Loop time of 0.573234 on 1 procs for 470 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 = -514.375365234 -514.378246015 -514.378246015 Force two-norm initial, final = 0.930798 1.0489e-06 Force max component initial, final = 0.864114 6.76312e-07 Final line search alpha, max atom move = 1 6.76312e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46579 | 0.46579 | 0.46579 | 0.0 | 81.26 Neigh | 0.040968 | 0.040968 | 0.040968 | 0.0 | 7.15 Comm | 0.017243 | 0.017243 | 0.017243 | 0.0 | 3.01 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.08 Other | | 0.04862 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 483362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483362 -514.33668 -514.33668 160.1459 -92.021957 -207.78276 780.24241 -514.33668 0 483400 -514.33808 -514.33808 21.369146 56.857776 78.420856 -71.171194 -514.33808 0 483500 -514.33814 -514.33814 -0.48437486 -0.50283478 -0.62220083 -0.32808896 -514.33814 0 483600 -514.33814 -514.33814 0.36763393 0.18931022 0.54787663 0.36571494 -514.33814 0 483700 -514.33814 -514.33814 0.25072293 0.31470782 0.12742979 0.31003117 -514.33814 0 483800 -514.33814 -514.33814 -4.768421e-05 -0.00071626121 0.00052548014 4.7728439e-05 -514.33814 0 483900 -514.33814 -514.33814 -1.6632033e-06 -6.8035894e-06 -2.2998541e-08 1.8369782e-06 -514.33814 0 483956 -514.33814 -514.33814 1.589663e-06 1.1687144e-06 4.8931752e-07 3.1109569e-06 -514.33814 0 Loop time of 0.659673 on 1 procs for 594 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 = -514.336682735 -514.338143997 -514.338143997 Force two-norm initial, final = 0.673107 2.72693e-09 Force max component initial, final = 0.616755 2.45894e-09 Final line search alpha, max atom move = 1 2.45894e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5638 | 0.5638 | 0.5638 | 0.0 | 85.47 Neigh | 0.018706 | 0.018706 | 0.018706 | 0.0 | 2.84 Comm | 0.01867 | 0.01867 | 0.01867 | 0.0 | 2.83 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.09 Other | | 0.05777 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 483956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483956 -514.3187 -514.3187 44.629826 -121.98817 -135.68624 391.56389 -514.3187 0 484000 -514.31907 -514.31907 -4.8726835 -13.655307 24.645039 -25.607783 -514.31907 0 484100 -514.31908 -514.31908 -0.36463263 0.3314197 -0.9121812 -0.51313638 -514.31908 0 484200 -514.31908 -514.31908 -0.38635402 -0.16746804 -0.92042929 -0.071164719 -514.31908 0 484300 -514.31908 -514.31908 -0.0017072643 0.00054386415 -0.0019128119 -0.0037528452 -514.31908 0 484400 -514.31908 -514.31908 -4.557209e-06 -2.7492224e-05 -4.5377158e-05 5.9197755e-05 -514.31908 0 484454 -514.31908 -514.31908 1.1210252e-08 2.131024e-08 1.0870991e-08 1.4495228e-09 -514.31908 0 Loop time of 0.566597 on 1 procs for 498 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 = -514.318702771 -514.319082492 -514.319082492 Force two-norm initial, final = 0.356021 4.62525e-11 Force max component initial, final = 0.309556 1.68483e-11 Final line search alpha, max atom move = 1 1.68483e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48163 | 0.48163 | 0.48163 | 0.0 | 85.00 Neigh | 0.018367 | 0.018367 | 0.018367 | 0.0 | 3.24 Comm | 0.016084 | 0.016084 | 0.016084 | 0.0 | 2.84 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.09 Other | | 0.04988 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 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 : 484454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484454 -514.3166 -514.3166 34.474364 -13.311949 -11.927878 128.66292 -514.3166 0 484500 -514.31666 -514.31666 4.2804963 1.9799728 8.7197219 2.1417944 -514.31666 0 484600 -514.31667 -514.31667 -0.005021234 0.34279512 0.52105935 -0.87891817 -514.31667 0 484700 -514.31667 -514.31667 -0.013476607 0.30243176 -0.10042969 -0.24243189 -514.31667 0 484800 -514.31667 -514.31667 -0.096245574 -0.10591064 -0.10942963 -0.073396449 -514.31667 0 484900 -514.31667 -514.31667 0.01370604 0.011595296 0.019531397 0.0099914277 -514.31667 0 485000 -514.31667 -514.31667 -0.00015881943 -0.00020674096 -0.00020726363 -6.2453684e-05 -514.31667 0 485066 -514.31667 -514.31667 -3.8940106e-05 -2.052949e-05 -3.3161193e-05 -6.3129636e-05 -514.31667 0 Loop time of 0.693589 on 1 procs for 612 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 = -514.316602694 -514.316668788 -514.316668788 Force two-norm initial, final = 0.10983 6.1092e-08 Force max component initial, final = 0.10172 4.99093e-08 Final line search alpha, max atom move = 1 4.99093e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60088 | 0.60088 | 0.60088 | 0.0 | 86.63 Neigh | 0.011093 | 0.011093 | 0.011093 | 0.0 | 1.60 Comm | 0.01901 | 0.01901 | 0.01901 | 0.0 | 2.74 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.09 Other | | 0.06186 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 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 : 485066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485066 -514.33056 -514.33056 27.236135 117.97181 110.06899 -146.33239 -514.33056 0 485100 -514.3307 -514.3307 -4.7483398 4.2432944 3.0843808 -21.572694 -514.3307 0 485200 -514.33071 -514.33071 1.7105811 -0.38725323 -0.11642063 5.6354172 -514.33071 0 485300 -514.33071 -514.33071 -3.9210166 0.043243297 -0.313264 -11.493029 -514.33071 0 485400 -514.33071 -514.33071 0.36288727 -0.094832943 -0.063753837 1.2472486 -514.33071 0 485500 -514.33071 -514.33071 -0.015749222 -0.016061359 -0.0033631459 -0.027823161 -514.33071 0 485600 -514.33071 -514.33071 -0.0014325314 -0.0037605845 -0.00079304749 0.00025603776 -514.33071 0 485700 -514.33071 -514.33071 -0.00021458344 -0.00017997344 -0.0003757746 -8.8002271e-05 -514.33071 0 485800 -514.33071 -514.33071 -4.2261798e-07 -3.605541e-07 -7.1678994e-08 -8.3562084e-07 -514.33071 0 485900 -514.33071 -514.33071 -6.7444743e-09 1.3281464e-08 -7.017938e-09 -2.6496949e-08 -514.33071 0 485937 -514.33071 -514.33071 -2.3328383e-08 -3.2155189e-08 -2.4220656e-08 -1.3609304e-08 -514.33071 0 Loop time of 0.984132 on 1 procs for 871 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 = -514.330557884 -514.330713409 -514.330713409 Force two-norm initial, final = 0.184351 3.62608e-11 Force max component initial, final = 0.115692 2.54216e-11 Final line search alpha, max atom move = 1 2.54216e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81791 | 0.81791 | 0.81791 | 0.0 | 83.11 Neigh | 0.054675 | 0.054675 | 0.054675 | 0.0 | 5.56 Comm | 0.028619 | 0.028619 | 0.028619 | 0.0 | 2.91 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.09 Other | | 0.08185 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 Neighbor list builds = 104 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 : 485937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485937 -514.36417 -514.36417 -57.973974 141.269 186.81274 -502.00366 -514.36417 0 486000 -514.36503 -514.36503 -10.382724 -23.206639 -2.2462154 -5.6953165 -514.36503 0 486100 -514.36505 -514.36505 3.2997373 10.027735 1.450112 -1.5786349 -514.36505 0 486200 -514.36505 -514.36505 -10.205277 -9.5490866 -10.20786 -10.858885 -514.36505 0 486300 -514.36505 -514.36505 0.79779361 0.6604107 0.45167835 1.2812918 -514.36505 0 486400 -514.36506 -514.36506 -0.46468213 -0.66595337 -0.6613296 -0.066763437 -514.36506 0 486500 -514.36506 -514.36506 0.39765189 0.11938567 0.33731843 0.73625158 -514.36506 0 486600 -514.36506 -514.36506 0.16244916 0.16671154 0.37690298 -0.056267046 -514.36506 0 486626 -514.36506 -514.36506 0.005241215 -0.01563829 -0.045389693 0.076751627 -514.36506 0 Loop time of 0.796831 on 1 procs for 689 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 = -514.36417347 -514.365055346 -514.365055346 Force two-norm initial, final = 0.463244 8.36465e-05 Force max component initial, final = 0.39689 6.06847e-05 Final line search alpha, max atom move = 1 6.06847e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66753 | 0.66753 | 0.66753 | 0.0 | 83.77 Neigh | 0.037188 | 0.037188 | 0.037188 | 0.0 | 4.67 Comm | 0.022894 | 0.022894 | 0.022894 | 0.0 | 2.87 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.09 Other | | 0.06836 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 75 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 : 486626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486626 -514.42285 -514.42285 -212.87154 60.097097 205.34661 -904.05834 -514.42285 0 486700 -514.42514 -514.42514 26.098215 21.292647 8.4895708 48.512427 -514.42514 0 486800 -514.42516 -514.42516 2.2372592 -4.8971979 7.1108109 4.4981645 -514.42516 0 486900 -514.42516 -514.42516 0.12647351 0.12657663 -0.68667543 0.93951934 -514.42516 0 487000 -514.42516 -514.42516 0.11262827 0.097574415 0.10466829 0.13564211 -514.42516 0 487100 -514.42516 -514.42516 0.099439654 0.23689669 -0.052970404 0.11439267 -514.42516 0 487190 -514.42516 -514.42516 0.0011685877 -0.0024121272 0.00028459113 0.0056332993 -514.42516 0 Loop time of 0.662168 on 1 procs for 564 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 = -514.422851334 -514.425162389 -514.425162389 Force two-norm initial, final = 0.774095 4.87858e-06 Force max component initial, final = 0.714708 4.45364e-06 Final line search alpha, max atom move = 1 4.45364e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5553 | 0.5553 | 0.5553 | 0.0 | 83.86 Neigh | 0.030552 | 0.030552 | 0.030552 | 0.0 | 4.61 Comm | 0.018967 | 0.018967 | 0.018967 | 0.0 | 2.86 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.03 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.09 Other | | 0.05656 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 487190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487190 -514.50921 -514.50921 -276.64774 83.97817 228.05795 -1141.9793 -514.50921 0 487200 -514.51226 -514.51226 -69.695961 -40.276423 -128.22565 -40.585807 -514.51226 0 487300 -514.51271 -514.51271 11.681919 20.843039 -16.826951 31.02967 -514.51271 0 487400 -514.51273 -514.51273 -2.2817294 -11.20062 -1.5890258 5.9444572 -514.51273 0 487500 -514.51273 -514.51273 0.72492126 1.4339349 -0.27900517 1.019834 -514.51273 0 487548 -514.51273 -514.51273 0.12197472 0.10872646 0.1225764 0.13462129 -514.51273 0 Loop time of 0.457213 on 1 procs for 358 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 = -514.509212205 -514.512733908 -514.512733908 Force two-norm initial, final = 0.972713 0.00017052 Force max component initial, final = 0.902633 0.000106413 Final line search alpha, max atom move = 1 0.000106413 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34492 | 0.34492 | 0.34492 | 0.0 | 75.44 Neigh | 0.06153 | 0.06153 | 0.06153 | 0.0 | 13.46 Comm | 0.014921 | 0.014921 | 0.014921 | 0.0 | 3.26 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.08 Other | | 0.03539 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 Neighbor list builds = 114 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 : 487548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487548 -514.61944 -514.61944 -232.247 263.8893 275.9381 -1236.5684 -514.61944 0 487600 -514.62345 -514.62345 57.440758 65.284695 114.0501 -7.0125171 -514.62345 0 487700 -514.62355 -514.62355 15.011018 16.822635 19.211071 8.9993475 -514.62355 0 487800 -514.62358 -514.62358 -1.2359129 -4.6087218 -4.1833678 5.0843508 -514.62358 0 487900 -514.62358 -514.62358 0.08268599 0.26683064 0.24758807 -0.26636073 -514.62358 0 488000 -514.62358 -514.62358 -0.040184131 -0.023384294 -0.073351941 -0.023816157 -514.62358 0 488100 -514.62358 -514.62358 -0.0038461428 0.0053074129 -0.00016544315 -0.016680398 -514.62358 0 488148 -514.62358 -514.62358 -0.0013578855 -0.00098010295 -0.00082216301 -0.0022713906 -514.62358 0 Loop time of 0.792992 on 1 procs for 600 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 = -514.619435888 -514.623583694 -514.623583694 Force two-norm initial, final = 1.0778 2.28963e-06 Force max component initial, final = 0.977185 1.79518e-06 Final line search alpha, max atom move = 1 1.79518e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5776 | 0.5776 | 0.5776 | 0.0 | 72.84 Neigh | 0.12874 | 0.12874 | 0.12874 | 0.0 | 16.23 Comm | 0.026913 | 0.026913 | 0.026913 | 0.0 | 3.39 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.08 Other | | 0.05901 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 Neighbor list builds = 248 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488148 -514.74623 -514.74623 -147.59909 524.67968 321.90129 -1289.3782 -514.74623 0 488200 -514.75062 -514.75062 61.930793 62.923686 129.5429 -6.6742077 -514.75062 0 488300 -514.75084 -514.75084 20.083097 19.055427 29.811345 11.38252 -514.75084 0 488400 -514.75086 -514.75086 -1.4233676 -1.0708798 -4.3366172 1.1373942 -514.75086 0 488500 -514.75086 -514.75086 -0.039592686 0.12885233 -0.46016509 0.2125347 -514.75086 0 488518 -514.75086 -514.75086 -0.18684341 -0.20926575 -0.24408264 -0.10718183 -514.75086 0 Loop time of 0.491415 on 1 procs for 370 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 = -514.746228046 -514.75085775 -514.75085775 Force two-norm initial, final = 1.18554 0.000268135 Force max component initial, final = 1.01874 0.00019282 Final line search alpha, max atom move = 1 0.00019282 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35565 | 0.35565 | 0.35565 | 0.0 | 72.37 Neigh | 0.082196 | 0.082196 | 0.082196 | 0.0 | 16.73 Comm | 0.016623 | 0.016623 | 0.016623 | 0.0 | 3.38 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.08 Other | | 0.03647 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 174 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488518 -514.88265 -514.88265 -101.08452 737.46764 325.30669 -1366.0279 -514.88265 0 488600 -514.88777 -514.88777 -26.817794 -18.659743 -10.365076 -51.428562 -514.88777 0 488700 -514.88786 -514.88786 -1.2695932 -2.5095397 -2.1475548 0.8483147 -514.88786 0 488800 -514.88786 -514.88786 -0.23380236 -0.33115818 -0.33202167 -0.038227221 -514.88786 0 488900 -514.88786 -514.88786 1.0287764 1.3469199 1.5754315 0.16397768 -514.88786 0 489000 -514.88786 -514.88786 -0.056129173 -0.088921955 -0.019998234 -0.059467329 -514.88786 0 489100 -514.88786 -514.88786 -0.0012125088 -0.00055254381 -0.0012259188 -0.0018590636 -514.88786 0 489200 -514.88786 -514.88786 -0.0002803719 0.00012263246 2.1194177e-05 -0.00098494232 -514.88786 0 489300 -514.88786 -514.88786 -2.8079662e-08 1.6323161e-07 -2.5335316e-08 -2.2213528e-07 -514.88786 0 489331 -514.88786 -514.88786 1.7611106e-07 4.053494e-07 2.0220515e-07 -7.9221368e-08 -514.88786 0 Loop time of 0.942029 on 1 procs for 813 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 = -514.882650289 -514.887861449 -514.887861449 Force two-norm initial, final = 1.30916 3.65926e-10 Force max component initial, final = 1.07919 3.20123e-10 Final line search alpha, max atom move = 1 3.20123e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77694 | 0.77694 | 0.77694 | 0.0 | 82.48 Neigh | 0.057809 | 0.057809 | 0.057809 | 0.0 | 6.14 Comm | 0.027513 | 0.027513 | 0.027513 | 0.0 | 2.92 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.09 Other | | 0.07878 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 120 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 : 489331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489331 -515.02139 -515.02139 -149.16881 759.71173 267.92764 -1475.1458 -515.02139 0 489400 -515.02733 -515.02733 51.449271 139.79122 76.269956 -61.713359 -515.02733 0 489500 -515.02742 -515.02742 -0.61290081 -0.92396821 -4.4275777 3.5128434 -515.02742 0 489600 -515.02742 -515.02742 0.63027806 1.2425556 1.0465399 -0.3982613 -515.02742 0 489700 -515.02742 -515.02742 0.032456773 0.027576105 0.085163276 -0.015369061 -515.02742 0 489800 -515.02742 -515.02742 0.00028123638 -0.0011114359 -0.0018962778 0.0038514228 -515.02742 0 489900 -515.02742 -515.02742 5.5210079e-06 6.0951893e-06 -4.5392628e-06 1.5007097e-05 -515.02742 0 490000 -515.02742 -515.02742 1.3690729e-08 -6.0125393e-10 9.7199374e-08 -5.5525935e-08 -515.02742 0 490003 -515.02742 -515.02742 -2.966566e-07 1.3511931e-07 -4.687792e-07 -5.5630991e-07 -515.02742 0 Loop time of 0.781705 on 1 procs for 672 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 = -515.021387031 -515.027421148 -515.027421148 Force two-norm initial, final = 1.38601 5.87105e-10 Force max component initial, final = 1.16531 4.3961e-10 Final line search alpha, max atom move = 1 4.3961e-10 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64245 | 0.64245 | 0.64245 | 0.0 | 82.19 Neigh | 0.049543 | 0.049543 | 0.049543 | 0.0 | 6.34 Comm | 0.023129 | 0.023129 | 0.023129 | 0.0 | 2.96 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.08 Other | | 0.06577 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 490003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490003 -515.15509 -515.15509 -312.12313 547.47643 143.58975 -1627.4356 -515.15509 0 490100 -515.16243 -515.16243 -17.454404 -4.8199795 -24.277981 -23.265251 -515.16243 0 490200 -515.16245 -515.16245 3.6904058 0.24253255 4.9085052 5.9201797 -515.16245 0 490300 -515.16245 -515.16245 -0.45377876 -3.1624917 1.0233753 0.77778013 -515.16245 0 490400 -515.16245 -515.16245 -0.0035609904 -0.0021540957 -0.0030402698 -0.0054886056 -515.16245 0 490456 -515.16245 -515.16245 -0.0047103132 0.0038127061 -0.018328323 0.00038467767 -515.16245 0 Loop time of 0.500785 on 1 procs for 453 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 = -515.155090744 -515.162449459 -515.162449459 Force two-norm initial, final = 1.42551 1.5084e-05 Force max component initial, final = 1.28551 1.44752e-05 Final line search alpha, max atom move = 1 1.44752e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42058 | 0.42058 | 0.42058 | 0.0 | 83.99 Neigh | 0.023658 | 0.023658 | 0.023658 | 0.0 | 4.72 Comm | 0.01423 | 0.01423 | 0.01423 | 0.0 | 2.84 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.09 Other | | 0.04175 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 490456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490456 -515.27932 -515.27932 -509.35647 227.94712 1.2310378 -1757.2476 -515.27932 0 490500 -515.28733 -515.28733 -17.831515 -91.256061 -38.292264 76.053781 -515.28733 0 490600 -515.28768 -515.28768 -18.954372 -2.1827878 3.9568984 -58.637228 -515.28768 0 490700 -515.28772 -515.28772 -11.507642 -2.7197808 -3.205922 -28.597222 -515.28772 0 490800 -515.28773 -515.28773 -5.326554 -1.14779 -0.82300385 -14.008868 -515.28773 0 490900 -515.28773 -515.28773 0.14335675 3.2991143 -3.6883681 0.8193241 -515.28773 0 491000 -515.28773 -515.28773 -0.042464599 -0.040377962 -0.050921399 -0.036094438 -515.28773 0 491100 -515.28773 -515.28773 -9.3058474e-05 -0.0014210329 0.00061518872 0.00052666876 -515.28773 0 491200 -515.28773 -515.28773 -1.635028e-06 -5.83456e-05 1.85304e-05 3.4910116e-05 -515.28773 0 491300 -515.28773 -515.28773 -7.1627452e-09 -6.5168774e-09 -4.9835111e-09 -9.9878471e-09 -515.28773 0 491301 -515.28773 -515.28773 2.7075529e-09 5.3443754e-09 1.0740064e-09 1.704277e-09 -515.28773 0 Loop time of 1.14999 on 1 procs for 845 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 = -515.279322559 -515.287729647 -515.287729647 Force two-norm initial, final = 1.46742 7.31599e-12 Force max component initial, final = 1.38779 4.21853e-12 Final line search alpha, max atom move = 1 4.21853e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80631 | 0.80631 | 0.80631 | 0.0 | 70.11 Neigh | 0.2198 | 0.2198 | 0.2198 | 0.0 | 19.11 Comm | 0.03998 | 0.03998 | 0.03998 | 0.0 | 3.48 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.07 Other | | 0.08292 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 426 Dangerous builds = 367 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491301 -515.38913 -515.38913 -627.45752 -61.83844 -85.681326 -1734.8528 -515.38913 0 491400 -515.39728 -515.39728 17.841291 9.6837002 7.1784604 36.661711 -515.39728 0 491500 -515.39734 -515.39734 2.2200687 5.4791345 0.032049425 1.1490221 -515.39734 0 491600 -515.39734 -515.39734 1.2859858 2.8325522 -1.4233777 2.448783 -515.39734 0 491700 -515.39734 -515.39734 0.092399601 -0.41609307 0.36561203 0.32767984 -515.39734 0 491750 -515.39734 -515.39734 -0.016464588 -0.029499372 0.028372346 -0.048266737 -515.39734 0 Loop time of 0.53777 on 1 procs for 449 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 = -515.389131803 -515.397337175 -515.397337175 Force two-norm initial, final = 1.43788 5.33442e-05 Force max component initial, final = 1.3697 3.81114e-05 Final line search alpha, max atom move = 1 3.81114e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43683 | 0.43683 | 0.43683 | 0.0 | 81.23 Neigh | 0.040415 | 0.040415 | 0.040415 | 0.0 | 7.52 Comm | 0.015857 | 0.015857 | 0.015857 | 0.0 | 2.95 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.08 Other | | 0.04414 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 491750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491750 -515.47618 -515.47618 -588.9295 -236.46425 -105.53293 -1424.7913 -515.47618 0 491800 -515.48151 -515.48151 -21.166946 5.6604007 -29.543819 -39.61742 -515.48151 0 491900 -515.48172 -515.48172 -11.191966 -14.743926 -10.873168 -7.9588049 -515.48172 0 492000 -515.48173 -515.48173 11.639244 18.141283 17.17572 -0.39927311 -515.48173 0 492100 -515.48174 -515.48174 1.2831346 -3.6159413 -3.7052725 11.170618 -515.48174 0 492200 -515.48174 -515.48174 0.079525426 2.3814484 1.3205215 -3.4633937 -515.48174 0 492288 -515.48174 -515.48174 -0.0061791199 0.018077706 -0.017221204 -0.019393862 -515.48174 0 Loop time of 0.742845 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 = -515.476177545 -515.481738572 -515.481738572 Force two-norm initial, final = 1.19686 2.53318e-05 Force max component initial, final = 1.1245 1.5307e-05 Final line search alpha, max atom move = 1 1.5307e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54278 | 0.54278 | 0.54278 | 0.0 | 73.07 Neigh | 0.11799 | 0.11799 | 0.11799 | 0.0 | 15.88 Comm | 0.024679 | 0.024679 | 0.024679 | 0.0 | 3.32 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.08 Other | | 0.05671 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 218 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492288 -515.52547 -515.52547 -348.40487 -287.24618 -52.543186 -705.42524 -515.52547 0 492300 -515.52726 -515.52726 -5.6263434 36.498086 -82.839428 29.462311 -515.52726 0 492400 -515.52755 -515.52755 -34.986622 -43.35985 -7.4865356 -54.113482 -515.52755 0 492500 -515.52758 -515.52758 2.0289319 22.484922 -22.366966 5.9688396 -515.52758 0 492600 -515.52759 -515.52759 -1.2836653 0.013740204 -1.4668086 -2.3979274 -515.52759 0 492700 -515.52759 -515.52759 -4.0788163e-05 -0.00400056 -0.0015801554 0.0054583508 -515.52759 0 492800 -515.52759 -515.52759 7.8441872e-05 -8.8596274e-06 5.7182083e-05 0.00018700316 -515.52759 0 492900 -515.52759 -515.52759 7.6971022e-07 4.6854162e-06 1.6580878e-06 -4.0343733e-06 -515.52759 0 492948 -515.52759 -515.52759 2.8907829e-08 9.362692e-08 8.0036031e-08 -8.6939464e-08 -515.52759 0 Loop time of 0.771587 on 1 procs for 660 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 = -515.525470959 -515.52758686 -515.52758686 Force two-norm initial, final = 0.642654 1.21049e-10 Force max component initial, final = 0.556575 7.38608e-11 Final line search alpha, max atom move = 1 7.38608e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62531 | 0.62531 | 0.62531 | 0.0 | 81.04 Neigh | 0.059544 | 0.059544 | 0.059544 | 0.0 | 7.72 Comm | 0.022983 | 0.022983 | 0.022983 | 0.0 | 2.98 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.09 Other | | 0.06295 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 120 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 : 492948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492948 -515.52543 -515.52543 47.359202 -241.56159 46.937957 336.70124 -515.52543 0 493000 -515.52655 -515.52655 -9.5670436 -30.199601 -13.027925 14.526395 -515.52655 0 493100 -515.52658 -515.52658 7.2483508 10.265848 6.1494689 5.3297355 -515.52658 0 493200 -515.52659 -515.52659 9.932339 19.758961 -12.536083 22.574139 -515.52659 0 493300 -515.5266 -515.5266 0.01063751 0.69866439 -0.14359714 -0.52315472 -515.5266 0 493400 -515.5266 -515.5266 -0.028147503 0.066440924 -0.0087903823 -0.14209305 -515.5266 0 493500 -515.5266 -515.5266 0.0092263826 0.013156666 -0.00024031703 0.014762799 -515.5266 0 493600 -515.5266 -515.5266 -8.3323287e-05 -0.00036562285 0.00032941967 -0.00021376667 -515.5266 0 493626 -515.5266 -515.5266 0.00032566257 0.00026859704 0.00017918993 0.00052920074 -515.5266 0 Loop time of 0.841523 on 1 procs for 678 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 = -515.525427211 -515.526595235 -515.526595235 Force two-norm initial, final = 0.377398 4.92671e-07 Force max component initial, final = 0.265609 4.17431e-07 Final line search alpha, max atom move = 1 4.17431e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67563 | 0.67563 | 0.67563 | 0.0 | 80.29 Neigh | 0.070605 | 0.070605 | 0.070605 | 0.0 | 8.39 Comm | 0.025386 | 0.025386 | 0.025386 | 0.0 | 3.02 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.08 Other | | 0.06905 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 Neighbor list builds = 131 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493626 -515.4808 -515.4808 275.39332 -337.10465 128.50104 1034.7836 -515.4808 0 493700 -515.48362 -515.48362 22.040313 4.3597682 40.707785 21.053387 -515.48362 0 493800 -515.48363 -515.48363 -0.626749 -0.34071928 -0.26634956 -1.2731782 -515.48363 0 493900 -515.48363 -515.48363 -0.012488292 -0.057270128 -0.0027219953 0.022527246 -515.48363 0 494000 -515.48363 -515.48363 0.034900216 0.028840722 0.035448691 0.040411235 -515.48363 0 494018 -515.48363 -515.48363 -0.0029547071 -0.0029426213 -0.0029707651 -0.0029507349 -515.48363 0 Loop time of 0.472933 on 1 procs for 392 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 = -515.480798693 -515.483632596 -515.483632596 Force two-norm initial, final = 0.913066 4.63616e-06 Force max component initial, final = 0.816305 2.34361e-06 Final line search alpha, max atom move = 1 2.34361e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38946 | 0.38946 | 0.38946 | 0.0 | 82.35 Neigh | 0.02939 | 0.02939 | 0.02939 | 0.0 | 6.21 Comm | 0.013796 | 0.013796 | 0.013796 | 0.0 | 2.92 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.09 Other | | 0.03977 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 494018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494018 -515.40468 -515.40468 305.29704 -543.5908 190.16144 1269.3205 -515.40468 0 494100 -515.40855 -515.40855 -34.169261 -33.299857 -28.727543 -40.480383 -515.40855 0 494200 -515.40863 -515.40863 -13.738051 -2.7939137 -4.3393142 -34.080924 -515.40863 0 494300 -515.40864 -515.40864 -4.8333315 -0.17076817 -0.21225195 -14.116975 -515.40864 0 494400 -515.40864 -515.40864 0.36130681 0.66410061 0.098032043 0.32178777 -515.40864 0 494500 -515.40864 -515.40864 -0.028708275 -0.0568116 -0.0042534922 -0.025059732 -515.40864 0 494600 -515.40864 -515.40864 -0.0002199452 -0.00026961285 0.0003299247 -0.00072014747 -515.40864 0 494700 -515.40864 -515.40864 -0.00011848634 -0.00017218914 -6.004142e-05 -0.00012322845 -515.40864 0 494795 -515.40864 -515.40864 3.3213821e-08 4.0844167e-08 2.7342104e-08 3.145519e-08 -515.40864 0 Loop time of 1.05117 on 1 procs for 777 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 = -515.404682164 -515.408644034 -515.408644034 Force two-norm initial, final = 1.15539 6.27831e-11 Force max component initial, final = 1.00143 3.22369e-11 Final line search alpha, max atom move = 1 3.22369e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76771 | 0.76771 | 0.76771 | 0.0 | 73.03 Neigh | 0.16728 | 0.16728 | 0.16728 | 0.0 | 15.91 Comm | 0.035507 | 0.035507 | 0.035507 | 0.0 | 3.38 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.08 Other | | 0.07974 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 Neighbor list builds = 340 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494795 -515.30736 -515.30736 308.37549 -654.92073 247.34402 1332.7032 -515.30736 0 494800 -515.31059 -515.31059 -682.62102 -549.53545 -531.47486 -966.85274 -515.31059 0 494900 -515.31168 -515.31168 22.49678 3.4695368 18.703568 45.317236 -515.31168 0 495000 -515.31169 -515.31169 -2.2011178 -4.6996001 0.93163498 -2.8353882 -515.31169 0 495100 -515.31169 -515.31169 -0.69965867 -1.2520943 0.07747258 -0.92435435 -515.31169 0 495200 -515.31169 -515.31169 0.013301856 -0.057122029 0.032504328 0.064523269 -515.31169 0 495300 -515.31169 -515.31169 0.0011540681 0.005629749 -0.0012645131 -0.00090303159 -515.31169 0 495400 -515.31169 -515.31169 1.855822e-06 5.770068e-06 1.4107784e-05 -1.4310386e-05 -515.31169 0 495429 -515.31169 -515.31169 -1.014543e-06 2.9493309e-06 -4.7153242e-06 -1.2776356e-06 -515.31169 0 Loop time of 0.724534 on 1 procs for 634 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 = -515.307361465 -515.311691134 -515.311691134 Force two-norm initial, final = 1.24623 6.45372e-09 Force max component initial, final = 1.05155 3.72044e-09 Final line search alpha, max atom move = 1 3.72044e-09 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6181 | 0.6181 | 0.6181 | 0.0 | 85.31 Neigh | 0.022293 | 0.022293 | 0.022293 | 0.0 | 3.08 Comm | 0.020246 | 0.020246 | 0.020246 | 0.0 | 2.79 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.09 Other | | 0.06306 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 495429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495429 -515.19954 -515.19954 333.66681 -613.02384 273.29917 1340.7251 -515.19954 0 495500 -515.2039 -515.2039 -111.09869 -4.9469462 -187.98224 -140.36688 -515.2039 0 495600 -515.20393 -515.20393 -2.368293 -0.97786737 -3.6260829 -2.5009287 -515.20393 0 495700 -515.20393 -515.20393 -0.10618931 -0.24645399 -0.2523301 0.18021615 -515.20393 0 495800 -515.20393 -515.20393 -0.0077331433 -0.0062035034 -0.0090174669 -0.0079784596 -515.20393 0 495850 -515.20393 -515.20393 -9.848031e-05 -8.936499e-05 -7.9691433e-05 -0.00012638451 -515.20393 0 Loop time of 0.478721 on 1 procs for 421 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 = -515.199544663 -515.20392638 -515.20392638 Force two-norm initial, final = 1.24423 5.80005e-07 Force max component initial, final = 1.05799 1.18102e-07 Final line search alpha, max atom move = 1 1.18102e-07 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39226 | 0.39226 | 0.39226 | 0.0 | 81.94 Neigh | 0.033102 | 0.033102 | 0.033102 | 0.0 | 6.91 Comm | 0.014028 | 0.014028 | 0.014028 | 0.0 | 2.93 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.08 Other | | 0.03887 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 495850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495850 -515.09157 -515.09157 338.07397 -502.74499 237.18716 1279.7797 -515.09157 0 495900 -515.09557 -515.09557 -0.3401275 -8.7002423 -6.0392586 13.719118 -515.09557 0 496000 -515.09562 -515.09562 -4.596773 -2.5093984 -6.2787877 -5.0021329 -515.09562 0 496100 -515.09562 -515.09562 0.50113662 1.0962413 0.17971231 0.22745621 -515.09562 0 496175 -515.09562 -515.09562 0.055609597 0.089535182 0.18147571 -0.1041821 -515.09562 0 Loop time of 0.39242 on 1 procs for 325 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 = -515.091574086 -515.095616771 -515.095616771 Force two-norm initial, final = 1.16301 0.000189066 Force max component initial, final = 1.01003 0.000143231 Final line search alpha, max atom move = 1 0.000143231 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32104 | 0.32104 | 0.32104 | 0.0 | 81.81 Neigh | 0.026759 | 0.026759 | 0.026759 | 0.0 | 6.82 Comm | 0.01169 | 0.01169 | 0.01169 | 0.0 | 2.98 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.01 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.08 Other | | 0.03255 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 496175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496175 -514.9919 -514.9919 333.97359 -384.07162 155.52483 1230.4676 -514.9919 0 496200 -514.99531 -514.99531 46.528527 81.05555 8.28618 50.243851 -514.99531 0 496300 -514.99544 -514.99544 1.9081071 -7.7351126 9.0791661 4.3802679 -514.99544 0 496400 -514.99544 -514.99544 0.83467766 0.87872249 0.828035 0.79727549 -514.99544 0 496500 -514.99544 -514.99544 0.91882774 0.59491519 1.2557631 0.90580494 -514.99544 0 496600 -514.99544 -514.99544 0.081038152 0.025656344 -0.077490613 0.29494873 -514.99544 0 496700 -514.99544 -514.99544 0.02937323 -0.0011426941 0.069860818 0.019401567 -514.99544 0 496800 -514.99544 -514.99544 0.012827631 0.035437418 0.0059318197 -0.0028863437 -514.99544 0 496849 -514.99544 -514.99544 -0.016082876 0.0032905014 0.02940992 -0.080949051 -514.99544 0 Loop time of 0.782078 on 1 procs for 674 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 = -514.991898476 -514.995442821 -514.995442821 Force two-norm initial, final = 1.0813 6.89681e-05 Force max component initial, final = 0.971258 6.389e-05 Final line search alpha, max atom move = 1 6.389e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6628 | 0.6628 | 0.6628 | 0.0 | 84.75 Neigh | 0.029329 | 0.029329 | 0.029329 | 0.0 | 3.75 Comm | 0.021947 | 0.021947 | 0.021947 | 0.0 | 2.81 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.09 Other | | 0.06716 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20138 ave 20138 max 20138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20138 Ave neighs/atom = 173.603 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 : 496849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496849 -514.9077 -514.9077 339.40177 -226.20964 71.485941 1172.929 -514.9077 0 496900 -514.91055 -514.91055 -58.561512 -48.89405 -89.546501 -37.243985 -514.91055 0 497000 -514.91064 -514.91064 3.4911793 1.4347375 4.8445535 4.1942469 -514.91064 0 497100 -514.91064 -514.91064 0.40208579 0.38210028 0.63988553 0.18427156 -514.91064 0 497200 -514.91064 -514.91064 -0.020279267 -0.018759137 0.0055483214 -0.047626985 -514.91064 0 497300 -514.91064 -514.91064 -3.7380412e-06 8.1867972e-06 -2.1558682e-05 2.1577614e-06 -514.91064 0 497400 -514.91064 -514.91064 -1.0683238e-07 6.198849e-06 -3.402358e-06 -3.1169881e-06 -514.91064 0 497478 -514.91064 -514.91064 8.1195903e-08 1.0991344e-07 2.7626029e-08 1.0604824e-07 -514.91064 0 Loop time of 0.707044 on 1 procs for 629 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 = -514.907696336 -514.91063961 -514.91063961 Force two-norm initial, final = 0.991848 1.23609e-10 Force max component initial, final = 0.925987 8.67947e-11 Final line search alpha, max atom move = 1 8.67947e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59942 | 0.59942 | 0.59942 | 0.0 | 84.78 Neigh | 0.026433 | 0.026433 | 0.026433 | 0.0 | 3.74 Comm | 0.019966 | 0.019966 | 0.019966 | 0.0 | 2.82 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.09 Other | | 0.06046 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20306 ave 20306 max 20306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20306 Ave neighs/atom = 175.052 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 : 497478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497478 -514.84447 -514.84447 389.30312 29.301622 32.544412 1106.0633 -514.84447 0 497500 -514.84659 -514.84659 -14.291475 87.706951 -64.081797 -66.49958 -514.84659 0 497600 -514.84685 -514.84685 -0.44440992 0.145558 -0.68551078 -0.79327698 -514.84685 0 497700 -514.84686 -514.84686 0.44476847 -0.041590337 0.80791072 0.56798503 -514.84686 0 497800 -514.84686 -514.84686 0.010610554 -0.0069988974 0.026654593 0.012175967 -514.84686 0 497900 -514.84686 -514.84686 0.014910156 0.026833497 0.013336392 0.0045605794 -514.84686 0 498000 -514.84686 -514.84686 8.2049804e-07 1.4392138e-06 5.4767651e-07 4.7460385e-07 -514.84686 0 498100 -514.84686 -514.84686 -9.7928003e-09 -8.3571518e-09 -1.1167977e-08 -9.8532723e-09 -514.84686 0 498112 -514.84686 -514.84686 -4.3343486e-10 -9.1725434e-10 -3.0746858e-09 2.6916355e-09 -514.84686 0 Loop time of 0.733443 on 1 procs for 634 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 = -514.844472547 -514.846858057 -514.846858057 Force two-norm initial, final = 0.911767 7.67959e-12 Force max component initial, final = 0.873354 2.42844e-12 Final line search alpha, max atom move = 1 2.42844e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61084 | 0.61084 | 0.61084 | 0.0 | 83.28 Neigh | 0.038449 | 0.038449 | 0.038449 | 0.0 | 5.24 Comm | 0.02115 | 0.02115 | 0.02115 | 0.0 | 2.88 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.10 Other | | 0.06216 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 Neighbor list builds = 78 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 : 498112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498112 -514.80625 -514.80625 397.87843 230.62853 24.217368 938.78938 -514.80625 0 498200 -514.80793 -514.80793 -7.4792692 -5.6137995 -12.211827 -4.6121815 -514.80793 0 498300 -514.80795 -514.80795 4.0045461 7.9566958 3.0985035 0.95843906 -514.80795 0 498400 -514.80795 -514.80795 -1.2038178 -1.0557412 -1.7068617 -0.84885052 -514.80795 0 498500 -514.80795 -514.80795 -1.1071625 -1.133652 -1.2033448 -0.98449085 -514.80795 0 498600 -514.80795 -514.80795 0.031198761 0.068509917 0.069987319 -0.044900952 -514.80795 0 498605 -514.80795 -514.80795 -0.0094246228 -0.011415054 -0.013065276 -0.0037935382 -514.80795 0 Loop time of 0.588921 on 1 procs for 493 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 = -514.806253804 -514.807948923 -514.807948923 Force two-norm initial, final = 0.79172 1.95506e-05 Force max component initial, final = 0.741433 1.03217e-05 Final line search alpha, max atom move = 1 1.03217e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48781 | 0.48781 | 0.48781 | 0.0 | 82.83 Neigh | 0.033332 | 0.033332 | 0.033332 | 0.0 | 5.66 Comm | 0.017157 | 0.017157 | 0.017157 | 0.0 | 2.91 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.09 Other | | 0.05001 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20138 ave 20138 max 20138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20138 Ave neighs/atom = 173.603 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 : 498605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498605 -514.79384 -514.79384 244.71044 173.09482 21.231299 539.80521 -514.79384 0 498700 -514.79461 -514.79461 1.7022936 1.6511948 -5.4853717 8.9410577 -514.79461 0 498800 -514.79461 -514.79461 -3.9799251 -3.3569401 -5.6366743 -2.9461611 -514.79461 0 498900 -514.79461 -514.79461 -2.4515291 -2.5397432 -0.37284772 -4.4419965 -514.79461 0 499000 -514.79462 -514.79462 8.2750872 3.6010823 11.265852 9.9583271 -514.79462 0 499100 -514.79462 -514.79462 1.6585636 3.1523264 -0.18699913 2.0103634 -514.79462 0 499200 -514.79462 -514.79462 0.3843513 0.68026 0.060652177 0.41214172 -514.79462 0 499236 -514.79462 -514.79462 0.040893887 0.072312376 -0.016927833 0.067297118 -514.79462 0 Loop time of 0.731048 on 1 procs for 631 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 = -514.793839808 -514.794617998 -514.794617998 Force two-norm initial, final = 0.467649 0.000115706 Force max component initial, final = 0.426422 5.71277e-05 Final line search alpha, max atom move = 1 5.71277e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61741 | 0.61741 | 0.61741 | 0.0 | 84.46 Neigh | 0.026387 | 0.026387 | 0.026387 | 0.0 | 3.61 Comm | 0.021051 | 0.021051 | 0.021051 | 0.0 | 2.88 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.09 Other | | 0.06545 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 499236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499236 -514.8042 -514.8042 -66.961816 -117.09862 -0.91779595 -82.869037 -514.8042 0 499300 -514.8045 -514.8045 8.9154303 -7.4728231 15.067474 19.15164 -514.8045 0 499400 -514.80451 -514.80451 4.0078567 -6.8943619 2.8831574 16.034775 -514.80451 0 499500 -514.80452 -514.80452 -6.6274085 -10.014898 -10.440569 0.57324123 -514.80452 0 499600 -514.80452 -514.80452 -1.3808753 -0.15112665 0.26814014 -4.2596394 -514.80452 0 499700 -514.80452 -514.80452 1.3635799 2.2413082 1.8363549 0.013076415 -514.80452 0 499800 -514.80452 -514.80452 0.11355609 0.045374015 0.26803805 0.027256195 -514.80452 0 499886 -514.80452 -514.80452 0.039775335 0.099846956 -0.025056818 0.044535868 -514.80452 0 Loop time of 0.744946 on 1 procs for 650 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 = -514.804198702 -514.804519568 -514.804519568 Force two-norm initial, final = 0.149719 9.36252e-05 Force max component initial, final = 0.0925156 7.88869e-05 Final line search alpha, max atom move = 1 7.88869e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61936 | 0.61936 | 0.61936 | 0.0 | 83.14 Neigh | 0.038088 | 0.038088 | 0.038088 | 0.0 | 5.11 Comm | 0.022403 | 0.022403 | 0.022403 | 0.0 | 3.01 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.09 Other | | 0.06431 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 499886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499886 -514.83582 -514.83582 -246.501 -237.41137 -2.7084277 -499.38321 -514.83582 0 499900 -514.8366 -514.8366 -20.267784 -13.771799 -20.191146 -26.840406 -514.8366 0 500000 -514.83665 -514.83665 0.089077844 0.3986695 9.1393075 -9.2707435 -514.83665 0 500100 -514.83665 -514.83665 -1.2644836 -1.0148125 -1.8724765 -0.90616184 -514.83665 0 500200 -514.83665 -514.83665 0.034150994 -0.057223711 0.13913352 0.02054317 -514.83665 0 500300 -514.83665 -514.83665 -0.0011969122 6.2769571e-05 -0.00024673241 -0.0034067738 -514.83665 0 500400 -514.83665 -514.83665 -4.2126969e-06 -4.0985116e-05 2.7176991e-05 1.1700344e-06 -514.83665 0 500500 -514.83665 -514.83665 -1.6191071e-07 7.5929724e-07 -1.1907068e-06 -5.4322578e-08 -514.83665 0 500558 -514.83665 -514.83665 -6.3146323e-08 -9.4482562e-08 -4.2056806e-08 -5.2899601e-08 -514.83665 0 Loop time of 0.77658 on 1 procs for 672 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 = -514.835821078 -514.836653819 -514.836653819 Force two-norm initial, final = 0.466592 9.25368e-11 Force max component initial, final = 0.394531 7.46425e-11 Final line search alpha, max atom move = 1 7.46425e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65511 | 0.65511 | 0.65511 | 0.0 | 84.36 Neigh | 0.030637 | 0.030637 | 0.030637 | 0.0 | 3.95 Comm | 0.022052 | 0.022052 | 0.022052 | 0.0 | 2.84 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.09 Other | | 0.06794 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 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 : 500558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500558 -514.88841 -514.88841 -248.53642 -82.442599 8.5253496 -671.69201 -514.88841 0 500600 -514.88979 -514.88979 -60.362733 -67.85567 -71.185746 -42.046782 -514.88979 0 500700 -514.88981 -514.88981 1.6597034 1.6181908 1.6488895 1.7120298 -514.88981 0 500800 -514.88981 -514.88981 0.1014796 0.11393833 -0.018056741 0.20855723 -514.88981 0 500900 -514.88981 -514.88981 -0.014871267 -0.015820983 -0.055775368 0.026982549 -514.88981 0 501000 -514.88981 -514.88981 -0.002630811 -0.0030682206 -0.0032582808 -0.0015659316 -514.88981 0 501100 -514.88981 -514.88981 -5.7923005e-07 -8.8604923e-07 -7.7578814e-07 -7.5852777e-08 -514.88981 0 501200 -514.88981 -514.88981 1.204311e-08 6.6947707e-09 1.7152958e-08 1.22816e-08 -514.88981 0 501265 -514.88981 -514.88981 2.2323531e-09 7.7206494e-10 -6.1301857e-10 6.5380129e-09 -514.88981 0 Loop time of 0.815214 on 1 procs for 707 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 = -514.888411906 -514.889809893 -514.889809893 Force two-norm initial, final = 0.575951 6.2745e-12 Force max component initial, final = 0.53059 5.16455e-12 Final line search alpha, max atom move = 1 5.16455e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70073 | 0.70073 | 0.70073 | 0.0 | 85.96 Neigh | 0.017928 | 0.017928 | 0.017928 | 0.0 | 2.20 Comm | 0.022783 | 0.022783 | 0.022783 | 0.0 | 2.79 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.09 Other | | 0.07289 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 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 : 501265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501265 -514.95885 -514.95885 -222.07309 136.45509 -14.631205 -788.04315 -514.95885 0 501300 -514.9607 -514.9607 -3.1459298 -65.299723 15.762959 40.098975 -514.9607 0 501400 -514.96077 -514.96077 -2.2953767 7.5777342 9.2672743 -23.731139 -514.96077 0 501500 -514.96078 -514.96078 6.3852937 0.086011998 3.7817416 15.288128 -514.96078 0 501600 -514.96078 -514.96078 -0.49006432 -1.6223915 -1.5687102 1.7209088 -514.96078 0 501700 -514.96078 -514.96078 0.16579883 0.16064724 -0.14752467 0.48427393 -514.96078 0 501800 -514.96078 -514.96078 0.010217207 0.0087865796 -0.0053341615 0.027199203 -514.96078 0 501900 -514.96078 -514.96078 0.001344502 -0.00057235589 0.0014001105 0.0032057514 -514.96078 0 501923 -514.96078 -514.96078 -0.00046960135 -4.5721675e-07 -0.00073330845 -0.00067503838 -514.96078 0 Loop time of 0.755424 on 1 procs for 658 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 = -514.958850651 -514.960778404 -514.960778404 Force two-norm initial, final = 0.680017 1.43523e-06 Force max component initial, final = 0.622418 5.79113e-07 Final line search alpha, max atom move = 1 5.79113e-07 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62401 | 0.62401 | 0.62401 | 0.0 | 82.60 Neigh | 0.044796 | 0.044796 | 0.044796 | 0.0 | 5.93 Comm | 0.022274 | 0.022274 | 0.022274 | 0.0 | 2.95 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.08 Other | | 0.06357 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 Neighbor list builds = 100 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 : 501923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501923 -515.04339 -515.04339 -264.83365 245.92949 -90.500544 -949.9299 -515.04339 0 502000 -515.04609 -515.04609 -2.1847133 -3.047813 -4.6023912 1.0960643 -515.04609 0 502100 -515.04611 -515.04611 -0.61721395 -0.19511595 -1.0386497 -0.61787619 -515.04611 0 502200 -515.04611 -515.04611 -0.045654663 -0.04131217 -0.043235785 -0.052416033 -515.04611 0 502300 -515.04611 -515.04611 0.002850643 0.0023529792 0.0062428976 -4.3947835e-05 -515.04611 0 502400 -515.04611 -515.04611 5.9307042e-07 1.9324834e-06 3.6278342e-06 -3.7811064e-06 -515.04611 0 502437 -515.04611 -515.04611 4.1751711e-09 2.1500357e-08 -6.5264524e-09 -2.4483915e-09 -515.04611 0 Loop time of 0.626694 on 1 procs for 514 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 = -515.043392156 -515.046109399 -515.046109399 Force two-norm initial, final = 0.831608 3.2735e-11 Force max component initial, final = 0.750197 1.69759e-11 Final line search alpha, max atom move = 1 1.69759e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51482 | 0.51482 | 0.51482 | 0.0 | 82.15 Neigh | 0.038479 | 0.038479 | 0.038479 | 0.0 | 6.14 Comm | 0.01862 | 0.01862 | 0.01862 | 0.0 | 2.97 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.09 Other | | 0.05411 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 502437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502437 -515.13819 -515.13819 -305.23529 338.46708 -173.41943 -1080.7535 -515.13819 0 502500 -515.14156 -515.14156 0.78235593 29.915272 8.1271362 -35.69534 -515.14156 0 502600 -515.1416 -515.1416 -1.7821189 -5.5800238 -4.4104155 4.6440827 -515.1416 0 502700 -515.1416 -515.1416 1.2383541 2.3006874 2.2097164 -0.79534145 -515.1416 0 502800 -515.1416 -515.1416 -0.17589402 0.53634013 -1.3058619 0.24183968 -515.1416 0 502900 -515.1416 -515.1416 0.10285998 0.080406359 0.17370878 0.05446481 -515.1416 0 503000 -515.1416 -515.1416 0.016350581 -0.010442728 0.018605957 0.040888514 -515.1416 0 503100 -515.1416 -515.1416 0.026588522 -0.033493764 -0.0014901991 0.11474953 -515.1416 0 503200 -515.1416 -515.1416 0.00016968653 -0.0015958208 0.0041987785 -0.002093898 -515.1416 0 503300 -515.1416 -515.1416 1.5829151e-06 1.1657463e-06 1.1428914e-06 2.4401076e-06 -515.1416 0 503337 -515.1416 -515.1416 -3.0896842e-09 -4.6257194e-08 1.8496629e-08 1.8491512e-08 -515.1416 0 Loop time of 1.0415 on 1 procs for 900 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 = -515.138185335 -515.141604152 -515.141604152 Force two-norm initial, final = 0.960593 4.2655e-11 Force max component initial, final = 0.853402 3.65155e-11 Final line search alpha, max atom move = 1 3.65155e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83401 | 0.83401 | 0.83401 | 0.0 | 80.08 Neigh | 0.090763 | 0.090763 | 0.090763 | 0.0 | 8.71 Comm | 0.031263 | 0.031263 | 0.031263 | 0.0 | 3.00 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.09 Other | | 0.08435 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 172 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503337 -515.23691 -515.23691 -299.58642 471.49251 -213.28321 -1156.9686 -515.23691 0 503400 -515.2406 -515.2406 40.580598 26.434501 -12.669986 107.97728 -515.2406 0 503500 -515.24068 -515.24068 -35.743076 -33.003506 -31.384512 -42.841209 -515.24068 0 503600 -515.24071 -515.24071 -0.00214214 3.4541125 2.9887081 -6.449247 -515.24071 0 503700 -515.24071 -515.24071 -0.21175581 0.24925594 -0.22408197 -0.6604414 -515.24071 0 503800 -515.24071 -515.24071 -0.11609409 -0.56894437 -0.16407055 0.38473265 -515.24071 0 503880 -515.24071 -515.24071 -0.059757071 -0.0032402943 -0.073248418 -0.1027825 -515.24071 0 Loop time of 0.733064 on 1 procs for 543 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 = -515.236912446 -515.24071403 -515.24071403 Force two-norm initial, final = 1.05422 9.98332e-05 Force max component initial, final = 0.913448 8.11596e-05 Final line search alpha, max atom move = 1 8.11596e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51127 | 0.51127 | 0.51127 | 0.0 | 69.74 Neigh | 0.14137 | 0.14137 | 0.14137 | 0.0 | 19.29 Comm | 0.026153 | 0.026153 | 0.026153 | 0.0 | 3.57 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.01 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.07 Other | | 0.05362 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 270 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503880 -515.33041 -515.33041 -259.99545 575.76524 -193.82591 -1161.9257 -515.33041 0 503900 -515.33379 -515.33379 64.457932 -40.166881 183.20126 50.339416 -515.33379 0 504000 -515.33416 -515.33416 -5.5297116 19.454176 4.5937471 -40.637058 -515.33416 0 504100 -515.3342 -515.3342 15.376124 12.36062 12.683797 21.083954 -515.3342 0 504200 -515.3342 -515.3342 -3.6887052 -1.4242876 -1.6567281 -7.9850999 -515.3342 0 504300 -515.3342 -515.3342 0.0093672474 -0.020006718 -0.093976616 0.14208508 -515.3342 0 504400 -515.3342 -515.3342 0.064734097 -0.047561914 0.15050485 0.091259355 -515.3342 0 504500 -515.3342 -515.3342 0.030694782 0.14199105 -0.07022921 0.020322508 -515.3342 0 504600 -515.3342 -515.3342 0.022399659 -0.0012502184 0.010651424 0.05779777 -515.3342 0 504700 -515.3342 -515.3342 9.3567746e-07 -3.0761998e-06 -2.4842809e-06 8.3675131e-06 -515.3342 0 504738 -515.3342 -515.3342 1.6762039e-07 2.0790062e-07 9.3010964e-08 2.0194957e-07 -515.3342 0 Loop time of 1.06151 on 1 procs for 858 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 = -515.330414201 -515.33420293 -515.33420293 Force two-norm initial, final = 1.08378 4.9635e-10 Force max component initial, final = 0.91723 1.64051e-10 Final line search alpha, max atom move = 1 1.64051e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81821 | 0.81821 | 0.81821 | 0.0 | 77.08 Neigh | 0.12414 | 0.12414 | 0.12414 | 0.0 | 11.69 Comm | 0.033915 | 0.033915 | 0.033915 | 0.0 | 3.19 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.08 Other | | 0.08416 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 236 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504738 -515.40762 -515.40762 -227.8205 567.48072 -150.52371 -1100.4185 -515.40762 0 504800 -515.41091 -515.41091 30.810039 72.089604 112.17155 -91.831041 -515.41091 0 504900 -515.41104 -515.41104 27.609073 45.047144 40.60849 -2.8284153 -515.41104 0 505000 -515.41107 -515.41107 10.150355 16.574867 16.507493 -2.6312957 -515.41107 0 505100 -515.41108 -515.41108 -7.7722235 -19.239043 0.93036053 -5.0079879 -515.41108 0 505200 -515.41108 -515.41108 0.10477475 0.088221388 0.16934518 0.056757682 -515.41108 0 505300 -515.41108 -515.41108 2.4726463 3.7581683 2.1142848 1.5454858 -515.41108 0 505400 -515.41108 -515.41108 0.18730068 0.1050713 -0.43921186 0.8960426 -515.41108 0 505500 -515.41108 -515.41108 -0.055121531 -0.031096192 -0.12442234 -0.0098460633 -515.41108 0 505566 -515.41108 -515.41108 8.4423476e-05 0.0012107429 0.0036963222 -0.0046537947 -515.41108 0 Loop time of 1.1866 on 1 procs for 828 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 = -515.407618687 -515.411078063 -515.411078063 Force two-norm initial, final = 1.02794 5.06901e-06 Force max component initial, final = 0.868572 3.67403e-06 Final line search alpha, max atom move = 1 3.67403e-06 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80792 | 0.80792 | 0.80792 | 0.0 | 68.09 Neigh | 0.25045 | 0.25045 | 0.25045 | 0.0 | 21.11 Comm | 0.042823 | 0.042823 | 0.042823 | 0.0 | 3.61 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.08 Other | | 0.08431 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20054 ave 20054 max 20054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20054 Ave neighs/atom = 172.879 Neighbor list builds = 474 Dangerous builds = 431 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505566 -515.45916 -515.45916 -226.48299 430.39012 -120.48148 -989.35761 -515.45916 0 505600 -515.46178 -515.46178 5.1586961 -44.535747 65.874596 -5.8627609 -515.46178 0 505700 -515.46197 -515.46197 3.3563189 -2.7200842 -2.2192891 15.00833 -515.46197 0 505800 -515.46199 -515.46199 0.42320119 -3.6370804 -3.4106096 8.3172936 -515.46199 0 505900 -515.462 -515.462 -3.0052292 -1.1968868 -1.2529895 -6.5658114 -515.462 0 506000 -515.462 -515.462 0.48893117 0.29816828 0.33687011 0.83175513 -515.462 0 506100 -515.462 -515.462 0.098661644 -0.08938397 -0.10874815 0.49411705 -515.462 0 506200 -515.462 -515.462 0.24247646 -0.19494688 -0.07793344 1.0003097 -515.462 0 506300 -515.462 -515.462 -0.046842852 -0.026094099 -0.056711762 -0.057722695 -515.462 0 506400 -515.462 -515.462 -0.0004965174 -0.00047561014 0.00076818881 -0.0017821309 -515.462 0 506500 -515.462 -515.462 -2.847102e-07 -2.3408257e-07 -6.0348162e-07 -1.6566404e-08 -515.462 0 506597 -515.462 -515.462 2.0852481e-09 3.7681841e-09 2.5067149e-09 -1.9154719e-11 -515.462 0 Loop time of 1.29793 on 1 procs for 1031 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 = -515.459160801 -515.461998502 -515.461998502 Force two-norm initial, final = 0.894472 1.55407e-11 Force max component initial, final = 0.780825 4.41421e-12 Final line search alpha, max atom move = 1 4.41421e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.995 | 0.995 | 0.995 | 0.0 | 76.66 Neigh | 0.1567 | 0.1567 | 0.1567 | 0.0 | 12.07 Comm | 0.041621 | 0.041621 | 0.041621 | 0.0 | 3.21 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.09 Other | | 0.1033 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 Neighbor list builds = 304 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506597 -515.47723 -515.47723 -101.8833 345.29786 -108.0621 -542.88565 -515.47723 0 506600 -515.47748 -515.47748 60.606492 -371.76527 611.61719 -58.032438 -515.47748 0 506700 -515.47846 -515.47846 25.571328 27.570333 28.853945 20.289707 -515.47846 0 506800 -515.47849 -515.47849 0.69782281 -5.1982381 -5.3333627 12.625069 -515.47849 0 506900 -515.4785 -515.4785 -0.37356644 2.1506662 5.8329295 -9.104295 -515.4785 0 507000 -515.47851 -515.47851 -0.019925844 0.076476182 0.054723318 -0.19097703 -515.47851 0 507100 -515.47851 -515.47851 -0.0013608111 -0.0066715778 0.0020071156 0.00058202872 -515.47851 0 507120 -515.47851 -515.47851 -0.00053782987 -0.018664299 0.0053390652 0.011711744 -515.47851 0 Loop time of 0.742714 on 1 procs for 523 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 = -515.477233624 -515.478505131 -515.478505131 Force two-norm initial, final = 0.541084 1.79654e-05 Force max component initial, final = 0.428406 1.47249e-05 Final line search alpha, max atom move = 1 1.47249e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50644 | 0.50644 | 0.50644 | 0.0 | 68.19 Neigh | 0.1554 | 0.1554 | 0.1554 | 0.0 | 20.92 Comm | 0.026736 | 0.026736 | 0.026736 | 0.0 | 3.60 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.07 Other | | 0.05348 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 Neighbor list builds = 288 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507120 -515.45287 -515.45287 176.08981 362.13522 -90.748565 256.88278 -515.45287 0 507200 -515.45404 -515.45404 12.292314 7.4906244 18.831688 10.55463 -515.45404 0 507300 -515.45406 -515.45406 1.9380081 6.2394671 1.6067893 -2.0322321 -515.45406 0 507400 -515.45406 -515.45406 0.0008479031 -0.0073927124 0.010189537 -0.00025311492 -515.45406 0 507408 -515.45406 -515.45406 0.013683408 0.0058690207 0.018642443 0.016538762 -515.45406 0 Loop time of 0.31912 on 1 procs for 288 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 = -515.452869208 -515.454063089 -515.454063089 Force two-norm initial, final = 0.399848 3.04082e-05 Force max component initial, final = 0.285754 1.47127e-05 Final line search alpha, max atom move = 1 1.47127e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25949 | 0.25949 | 0.25949 | 0.0 | 81.32 Neigh | 0.023176 | 0.023176 | 0.023176 | 0.0 | 7.26 Comm | 0.0094767 | 0.0094767 | 0.0094767 | 0.0 | 2.97 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.09 Other | | 0.02664 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 507408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507408 -515.38715 -515.38715 445.23561 337.34993 -64.523477 1062.8804 -515.38715 0 507500 -515.39117 -515.39117 0.63236728 -2.3009463 1.9803853 2.2176628 -515.39117 0 507600 -515.39118 -515.39118 1.0351647 2.3652672 2.7270624 -1.9868355 -515.39118 0 507700 -515.39118 -515.39118 -0.076134403 -0.40368416 -0.83144366 1.0067246 -515.39118 0 507800 -515.39118 -515.39118 -0.24845975 0.25373893 -0.73143492 -0.26768324 -515.39118 0 507900 -515.39118 -515.39118 7.2588294e-07 7.6830893e-05 -0.00013173911 5.708587e-05 -515.39118 0 508000 -515.39118 -515.39118 -1.8872807e-05 1.124237e-05 5.1069831e-07 -6.8371488e-05 -515.39118 0 508100 -515.39118 -515.39118 1.031785e-07 -1.5255359e-07 3.903629e-07 7.1726178e-08 -515.39118 0 508185 -515.39118 -515.39118 2.3434895e-10 3.8618101e-09 -7.0460697e-09 3.8873065e-09 -515.39118 0 Loop time of 0.890852 on 1 procs for 777 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 = -515.387150226 -515.391178216 -515.391178216 Force two-norm initial, final = 0.945261 1.3331e-11 Force max component initial, final = 0.838779 5.56195e-12 Final line search alpha, max atom move = 1 5.56195e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7594 | 0.7594 | 0.7594 | 0.0 | 85.24 Neigh | 0.026403 | 0.026403 | 0.026403 | 0.0 | 2.96 Comm | 0.02513 | 0.02513 | 0.02513 | 0.0 | 2.82 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.09 Other | | 0.07899 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20058 ave 20058 max 20058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20058 Ave neighs/atom = 172.914 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 : 508185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508185 -515.29177 -515.29177 518.88694 141.59513 -71.133365 1486.199 -515.29177 0 508200 -515.29797 -515.29797 -58.095007 -90.13187 30.244136 -114.39729 -515.29797 0 508300 -515.29855 -515.29855 5.0498116 3.2211337 0.4830719 11.445229 -515.29855 0 508400 -515.29855 -515.29855 1.7533176 0.1377682 3.7236938 1.3984908 -515.29855 0 508500 -515.29855 -515.29855 -0.020154516 0.22575735 0.0071431486 -0.29336405 -515.29855 0 508600 -515.29855 -515.29855 0.0043148945 0.0083001152 0.017690182 -0.013045614 -515.29855 0 508700 -515.29855 -515.29855 9.1261221e-05 5.8802131e-05 2.1288184e-05 0.00019369335 -515.29855 0 508800 -515.29855 -515.29855 8.4901618e-08 -4.1797342e-07 -5.3024287e-07 1.2029211e-06 -515.29855 0 508900 -515.29855 -515.29855 3.0594635e-08 1.8467399e-08 6.4931272e-08 8.3852352e-09 -515.29855 0 508901 -515.29855 -515.29855 -4.9488602e-08 -8.5190325e-08 2.7194643e-08 -9.0470122e-08 -515.29855 0 Loop time of 0.829108 on 1 procs for 716 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 = -515.291769364 -515.298554899 -515.298554899 Force two-norm initial, final = 1.26239 1.01796e-10 Force max component initial, final = 1.17312 7.14067e-11 Final line search alpha, max atom move = 1 7.14067e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69858 | 0.69858 | 0.69858 | 0.0 | 84.26 Neigh | 0.032274 | 0.032274 | 0.032274 | 0.0 | 3.89 Comm | 0.024212 | 0.024212 | 0.024212 | 0.0 | 2.92 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.09 Other | | 0.07309 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 508901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508901 -515.17589 -515.17589 424.45552 -191.11064 -112.20493 1576.6821 -515.17589 0 509000 -515.18332 -515.18332 3.3579393 5.0557342 2.1942131 2.8238706 -515.18332 0 509100 -515.18332 -515.18332 2.6680269 1.3314959 1.7020484 4.9705364 -515.18332 0 509200 -515.18332 -515.18332 0.060812331 0.19959387 0.042416474 -0.059573354 -515.18332 0 509300 -515.18332 -515.18332 -0.00070643889 -0.0095663171 0.004202546 0.0032444544 -515.18332 0 509310 -515.18332 -515.18332 0.0093628069 0.015279942 0.0047773837 0.008031095 -515.18332 0 Loop time of 0.487307 on 1 procs for 409 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 = -515.175888168 -515.183322533 -515.183322533 Force two-norm initial, final = 1.3456 1.81415e-05 Force max component initial, final = 1.24488 1.20693e-05 Final line search alpha, max atom move = 1 1.20693e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39461 | 0.39461 | 0.39461 | 0.0 | 80.98 Neigh | 0.036414 | 0.036414 | 0.036414 | 0.0 | 7.47 Comm | 0.014821 | 0.014821 | 0.014821 | 0.0 | 3.04 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.09 Other | | 0.04096 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 509310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509310 -515.04495 -515.04495 274.64733 -552.76031 -185.98158 1562.6839 -515.04495 0 509400 -515.05205 -515.05205 -9.3022417 -15.586788 -11.611211 -0.70872668 -515.05205 0 509500 -515.05206 -515.05206 0.56131372 5.8351317 -1.3729744 -2.7782161 -515.05206 0 509600 -515.05206 -515.05206 -0.0074021519 -0.012498383 0.014480085 -0.024188158 -515.05206 0 509700 -515.05206 -515.05206 0.0063098567 -0.0045720828 0.012886137 0.010615516 -515.05206 0 509717 -515.05206 -515.05206 -0.00066932538 -0.0019215658 -0.0015390069 0.0014525965 -515.05206 0 Loop time of 0.462413 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 = -515.04495166 -515.052064515 -515.052064515 Force two-norm initial, final = 1.40038 2.29354e-06 Force max component initial, final = 1.2341 1.51817e-06 Final line search alpha, max atom move = 1 1.51817e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38469 | 0.38469 | 0.38469 | 0.0 | 83.19 Neigh | 0.023778 | 0.023778 | 0.023778 | 0.0 | 5.14 Comm | 0.013593 | 0.013593 | 0.013593 | 0.0 | 2.94 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.09 Other | | 0.03987 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 509717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509717 -514.90611 -514.90611 109.8606 -836.77223 -283.89306 1450.2471 -514.90611 0 509800 -514.91219 -514.91219 -19.000741 11.895576 -26.730256 -42.167541 -514.91219 0 509900 -514.91221 -514.91221 2.0320565 3.0360356 3.7480411 -0.68790726 -514.91221 0 510000 -514.91221 -514.91221 0.7201196 0.14799865 2.2056076 -0.19324749 -514.91221 0 510100 -514.91221 -514.91221 0.41205894 0.6188116 0.070492424 0.54687281 -514.91221 0 510200 -514.91221 -514.91221 0.0043901006 0.02122 -0.0091260826 0.0010763839 -514.91221 0 510300 -514.91221 -514.91221 0.00063798066 0.002626238 -0.00068606535 -2.6230692e-05 -514.91221 0 510364 -514.91221 -514.91221 7.7909065e-05 4.4969443e-05 0.00011208566 7.6672094e-05 -514.91221 0 Loop time of 0.744847 on 1 procs for 647 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 = -514.906113431 -514.91221172 -514.91221172 Force two-norm initial, final = 1.41315 1.25624e-07 Force max component initial, final = 1.14547 8.85342e-08 Final line search alpha, max atom move = 1 8.85342e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61989 | 0.61989 | 0.61989 | 0.0 | 83.22 Neigh | 0.037283 | 0.037283 | 0.037283 | 0.0 | 5.01 Comm | 0.021611 | 0.021611 | 0.021611 | 0.0 | 2.90 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.09 Other | | 0.06527 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 510364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510364 -514.76728 -514.76728 61.832857 -854.1992 -339.07318 1378.7709 -514.76728 0 510400 -514.77255 -514.77255 -41.592885 -43.642456 -35.3482 -45.788 -514.77255 0 510500 -514.77269 -514.77269 2.9531093 2.7619036 1.6180819 4.4793425 -514.77269 0 510600 -514.77269 -514.77269 0.90408557 -1.7086856 2.723165 1.6977773 -514.77269 0 510700 -514.77269 -514.77269 0.24619315 0.41642772 0.28998758 0.032164156 -514.77269 0 510800 -514.77269 -514.77269 0.022270288 0.010103871 0.019389659 0.037317335 -514.77269 0 510814 -514.77269 -514.77269 -0.011139158 -0.0020221568 -0.03543959 0.0040442731 -514.77269 0 Loop time of 0.518615 on 1 procs for 450 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 = -514.767280373 -514.772694821 -514.772694821 Force two-norm initial, final = 1.37513 2.83392e-05 Force max component initial, final = 1.08909 2.79952e-05 Final line search alpha, max atom move = 1 2.79952e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43663 | 0.43663 | 0.43663 | 0.0 | 84.19 Neigh | 0.021312 | 0.021312 | 0.021312 | 0.0 | 4.11 Comm | 0.014873 | 0.014873 | 0.014873 | 0.0 | 2.87 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.08 Other | | 0.04526 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 510814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510814 -514.70743 -514.70743 285.56889 -8.6056717 -187.88536 1053.1977 -514.70743 0 510900 -514.7098 -514.7098 -5.109766 -30.997517 17.338385 -1.6701655 -514.7098 0 511000 -514.70981 -514.70981 -3.3996848 -0.39901271 -4.5226309 -5.2774107 -514.70981 0 511100 -514.70981 -514.70981 -0.17281693 -0.13548772 -0.24923051 -0.13373257 -514.70981 0 511200 -514.70981 -514.70981 -0.0019565761 -0.00083692836 -0.0014445194 -0.0035882804 -514.70981 0 511300 -514.70981 -514.70981 -8.0318786e-10 -5.3200109e-07 6.0042224e-07 -7.0830718e-08 -514.70981 0 511338 -514.70981 -514.70981 2.1638391e-08 2.2431897e-08 2.6121132e-08 1.6362145e-08 -514.70981 0 Loop time of 0.577917 on 1 procs for 524 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 = -514.707433989 -514.709814068 -514.709814068 Force two-norm initial, final = 0.884636 3.8708e-11 Force max component initial, final = 0.831963 2.06391e-11 Final line search alpha, max atom move = 1 2.06391e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.481 | 0.481 | 0.481 | 0.0 | 83.23 Neigh | 0.031248 | 0.031248 | 0.031248 | 0.0 | 5.41 Comm | 0.016646 | 0.016646 | 0.016646 | 0.0 | 2.88 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.08 Other | | 0.04845 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 511338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511338 -514.57308 -514.57308 147.90745 -652.01434 -331.81091 1427.5476 -514.57308 0 511400 -514.57836 -514.57836 -11.626869 6.1834931 44.448254 -85.512354 -514.57836 0 511500 -514.57844 -514.57844 14.34008 -0.5500789 19.661268 23.909051 -514.57844 0 511600 -514.57844 -514.57844 -0.5108611 -0.990141 -1.0562514 0.51380912 -514.57844 0 511700 -514.57844 -514.57844 -0.25107732 -0.086729981 -0.42209935 -0.24440263 -514.57844 0 511800 -514.57844 -514.57844 0.01503179 0.037591432 -0.0329976 0.040501536 -514.57844 0 511900 -514.57844 -514.57844 0.00021002081 -1.9768356e-05 0.00029959568 0.00035023511 -514.57844 0 512000 -514.57844 -514.57844 7.6636993e-06 1.7594158e-05 9.4362569e-06 -4.0393166e-06 -514.57844 0 512100 -514.57844 -514.57844 4.0038425e-08 -7.6367894e-08 2.2356008e-07 -2.707691e-08 -514.57844 0 512120 -514.57844 -514.57844 1.4589133e-07 2.0697425e-07 4.2839771e-07 -1.9769797e-07 -514.57844 0 Loop time of 0.878741 on 1 procs for 782 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 = -514.573084505 -514.578437007 -514.578437007 Force two-norm initial, final = 1.3336 4.08504e-10 Force max component initial, final = 1.12787 3.38516e-10 Final line search alpha, max atom move = 1 3.38516e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74092 | 0.74092 | 0.74092 | 0.0 | 84.32 Neigh | 0.035375 | 0.035375 | 0.035375 | 0.0 | 4.03 Comm | 0.025143 | 0.025143 | 0.025143 | 0.0 | 2.86 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.09 Other | | 0.07634 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 512120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512120 -514.46057 -514.46057 233.41398 -360.36699 -291.75559 1352.3645 -514.46057 0 512200 -514.46526 -514.46526 4.8619915 6.2488209 8.1911888 0.14596483 -514.46526 0 512300 -514.46527 -514.46527 -0.57534498 -0.0217455 -6.6274801 4.9231906 -514.46527 0 512400 -514.46527 -514.46527 -0.33014259 -0.39286941 0.027644425 -0.62520278 -514.46527 0 512500 -514.46527 -514.46527 -0.016324956 -0.0074449023 0.0069459441 -0.048475911 -514.46527 0 512582 -514.46527 -514.46527 -0.00034707319 -0.0003212091 -0.0010059363 0.00028592587 -514.46527 0 Loop time of 0.552036 on 1 procs for 462 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 = -514.460565258 -514.465272931 -514.465272931 Force two-norm initial, final = 1.19374 2.51371e-06 Force max component initial, final = 1.0686 7.95043e-07 Final line search alpha, max atom move = 1 7.95043e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45721 | 0.45721 | 0.45721 | 0.0 | 82.82 Neigh | 0.030859 | 0.030859 | 0.030859 | 0.0 | 5.59 Comm | 0.016169 | 0.016169 | 0.016169 | 0.0 | 2.93 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.09 Other | | 0.04724 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 512582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512582 -514.37218 -514.37218 306.1149 -113.09907 -226.41362 1257.8574 -514.37218 0 512600 -514.3758 -514.3758 -92.339701 -69.309859 -144.61353 -63.095714 -514.3758 0 512700 -514.37616 -514.37616 -5.2083239 -2.9676214 -10.067161 -2.5901894 -514.37616 0 512800 -514.37616 -514.37616 -2.1455573 -7.5384494 8.1823029 -7.0805253 -514.37616 0 512900 -514.37616 -514.37616 0.0092941168 0.015091535 0.13086535 -0.11807453 -514.37616 0 513000 -514.37616 -514.37616 0.0022718567 -0.0062264615 0.0085387849 0.0045032469 -514.37616 0 513100 -514.37616 -514.37616 7.6908354e-05 6.4083223e-05 8.2533999e-05 8.410784e-05 -514.37616 0 513156 -514.37616 -514.37616 -6.2382526e-07 -2.6500871e-07 -1.0302549e-06 -5.7621213e-07 -514.37616 0 Loop time of 0.695705 on 1 procs for 574 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 = -514.372175464 -514.376164528 -514.376164528 Force two-norm initial, final = 1.07263 9.92519e-10 Force max component initial, final = 0.994094 8.14452e-10 Final line search alpha, max atom move = 1 8.14452e-10 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5683 | 0.5683 | 0.5683 | 0.0 | 81.69 Neigh | 0.045944 | 0.045944 | 0.045944 | 0.0 | 6.60 Comm | 0.020939 | 0.020939 | 0.020939 | 0.0 | 3.01 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.09 Other | | 0.05979 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 513156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513156 -514.31133 -514.31133 270.22271 -44.241076 -187.46262 1042.3718 -514.31133 0 513200 -514.31389 -514.31389 -44.915882 -73.774591 -21.278289 -39.694766 -514.31389 0 513300 -514.31402 -514.31402 3.0203748 3.8432189 4.2536675 0.96423804 -514.31402 0 513400 -514.31402 -514.31402 1.9712526 -0.15418468 2.6593892 3.4085533 -514.31402 0 513500 -514.31402 -514.31402 1.3019086 1.8770903 0.26553165 1.7631038 -514.31402 0 513600 -514.31402 -514.31402 1.1329804 1.6494748 3.095216 -1.3457496 -514.31402 0 513700 -514.31402 -514.31402 0.059519706 -0.028611902 0.1645361 0.042634924 -514.31402 0 513756 -514.31402 -514.31402 0.00093845667 -0.0022883057 -0.0010206561 0.0061243318 -514.31402 0 Loop time of 0.69145 on 1 procs for 600 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 = -514.311334997 -514.314022044 -514.314022044 Force two-norm initial, final = 0.883903 1.31509e-05 Force max component initial, final = 0.823978 4.84099e-06 Final line search alpha, max atom move = 1 4.84099e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57755 | 0.57755 | 0.57755 | 0.0 | 83.53 Neigh | 0.033512 | 0.033512 | 0.033512 | 0.0 | 4.85 Comm | 0.020238 | 0.020238 | 0.020238 | 0.0 | 2.93 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.09 Other | | 0.05943 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 513756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513756 -514.27542 -514.27542 121.95771 -131.75291 -165.84028 663.46632 -514.27542 0 513800 -514.27646 -514.27646 4.6523087 -10.272829 32.697121 -8.4673665 -514.27646 0 513900 -514.27651 -514.27651 0.65773436 0.83120962 0.79722309 0.34477036 -514.27651 0 514000 -514.27651 -514.27651 -0.032172517 -0.021394274 -0.022614243 -0.052509034 -514.27651 0 514100 -514.27651 -514.27651 -0.0047403491 -0.034719782 0.019253297 0.0012454371 -514.27651 0 514200 -514.27651 -514.27651 1.8743476e-06 1.0335499e-05 7.1147767e-06 -1.1827233e-05 -514.27651 0 514257 -514.27651 -514.27651 1.2550103e-08 -4.5158668e-08 7.1215271e-08 1.1593706e-08 -514.27651 0 Loop time of 0.560025 on 1 procs for 501 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 = -514.275424604 -514.27650656 -514.27650656 Force two-norm initial, final = 0.578726 7.23128e-11 Force max component initial, final = 0.524562 5.6313e-11 Final line search alpha, max atom move = 1 5.6313e-11 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46272 | 0.46272 | 0.46272 | 0.0 | 82.62 Neigh | 0.033259 | 0.033259 | 0.033259 | 0.0 | 5.94 Comm | 0.016585 | 0.016585 | 0.016585 | 0.0 | 2.96 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.09 Other | | 0.04687 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 514257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514257 -514.2582 -514.2582 35.616242 -135.81092 -99.614847 342.2745 -514.2582 0 514300 -514.25846 -514.25846 3.6545847 7.9072939 -3.4403615 6.4968219 -514.25846 0 514400 -514.25847 -514.25847 -2.564626 -6.5835501 -1.3049966 0.19466862 -514.25847 0 514500 -514.25847 -514.25847 -1.4199448 -3.0692323 -2.2666682 1.076066 -514.25847 0 514600 -514.25847 -514.25847 -0.90049006 0.19156131 -2.7866328 -0.10639865 -514.25847 0 514700 -514.25847 -514.25847 -0.31448609 -0.23856296 -0.57308367 -0.13181163 -514.25847 0 514800 -514.25847 -514.25847 -0.047878579 -0.029060032 -0.037336362 -0.077239343 -514.25847 0 514900 -514.25847 -514.25847 1.4053315e-05 0.0003929946 0.0077084481 -0.0080592827 -514.25847 0 515000 -514.25847 -514.25847 1.2410629e-06 1.1570848e-05 4.6015881e-06 -1.2449247e-05 -514.25847 0 515087 -514.25847 -514.25847 -1.612243e-07 1.4298681e-07 -2.638902e-08 -6.0027069e-07 -514.25847 0 Loop time of 0.913254 on 1 procs for 830 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 = -514.258199 -514.258467043 -514.258467043 Force two-norm initial, final = 0.313574 5.09355e-10 Force max component initial, final = 0.270639 4.74611e-10 Final line search alpha, max atom move = 1 4.74611e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79471 | 0.79471 | 0.79471 | 0.0 | 87.02 Neigh | 0.010726 | 0.010726 | 0.010726 | 0.0 | 1.17 Comm | 0.024958 | 0.024958 | 0.024958 | 0.0 | 2.73 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.10 Other | | 0.08177 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 515087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515087 -514.25708 -514.25708 51.798075 11.836152 12.617649 130.94042 -514.25708 0 515100 -514.25713 -514.25713 -9.7579483 -10.142934 -7.017675 -12.113236 -514.25713 0 515200 -514.25713 -514.25713 1.0200914 0.81235199 -1.3594946 3.6074169 -514.25713 0 515300 -514.25714 -514.25714 1.116491 0.90815164 0.7545307 1.6867905 -514.25714 0 515400 -514.25714 -514.25714 0.87879617 0.61043767 0.58915276 1.4367981 -514.25714 0 515500 -514.25714 -514.25714 0.30902659 0.4758377 0.25580296 0.19543909 -514.25714 0 515600 -514.25714 -514.25714 -0.034601807 -0.025487672 -0.13222257 0.053904817 -514.25714 0 515700 -514.25714 -514.25714 -0.030742381 0.021662138 -0.023569731 -0.090319548 -514.25714 0 515765 -514.25714 -514.25714 0.00043117458 -0.0021520912 -0.00067534919 0.0041209641 -514.25714 0 Loop time of 0.745152 on 1 procs for 678 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 = -514.257082146 -514.257135667 -514.257135667 Force two-norm initial, final = 0.110583 9.76507e-06 Force max component initial, final = 0.103539 3.25857e-06 Final line search alpha, max atom move = 1 3.25857e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64587 | 0.64587 | 0.64587 | 0.0 | 86.68 Neigh | 0.011803 | 0.011803 | 0.011803 | 0.0 | 1.58 Comm | 0.020773 | 0.020773 | 0.020773 | 0.0 | 2.79 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.09 Other | | 0.06591 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 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 : 515765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515765 -514.27267 -514.27267 50.112728 155.05253 115.57658 -120.29092 -514.27267 0 515800 -514.27281 -514.27281 -0.79487212 -1.8025641 0.47444304 -1.0564953 -514.27281 0 515900 -514.27281 -514.27281 -2.7806148 -4.1750965 -2.3758703 -1.7908775 -514.27281 0 516000 -514.27282 -514.27282 -0.9460187 -2.6018952 -0.78933541 0.55317455 -514.27282 0 516100 -514.27282 -514.27282 1.7159013 2.1618504 1.9832464 1.0026072 -514.27282 0 516200 -514.27282 -514.27282 0.24451031 -0.081889248 0.60974655 0.20567364 -514.27282 0 516249 -514.27282 -514.27282 0.0010658262 0.027907997 -0.0062096309 -0.018500888 -514.27282 0 Loop time of 0.544664 on 1 procs for 484 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 = -514.27267418 -514.272815585 -514.272815585 Force two-norm initial, final = 0.191996 3.12903e-05 Force max component initial, final = 0.122608 2.20679e-05 Final line search alpha, max atom move = 1 2.20679e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47073 | 0.47073 | 0.47073 | 0.0 | 86.43 Neigh | 0.010377 | 0.010377 | 0.010377 | 0.0 | 1.91 Comm | 0.014766 | 0.014766 | 0.014766 | 0.0 | 2.71 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.10 Other | | 0.04814 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 516249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516249 -514.3078 -514.3078 -54.44244 154.09021 167.34437 -484.7619 -514.3078 0 516300 -514.30863 -514.30863 -21.658943 -7.4620797 -29.587082 -27.927668 -514.30863 0 516400 -514.30866 -514.30866 -1.5715201 1.7143538 5.1024986 -11.531413 -514.30866 0 516500 -514.30867 -514.30867 -0.48690919 -1.6885291 -2.4784302 2.7062317 -514.30867 0 516600 -514.30867 -514.30867 0.23289104 0.098421129 0.15136572 0.44888627 -514.30867 0 516700 -514.30867 -514.30867 0.16448299 -0.15673656 0.20211942 0.44806611 -514.30867 0 516800 -514.30867 -514.30867 0.16255125 -0.11653612 0.17537513 0.42881473 -514.30867 0 516900 -514.30867 -514.30867 0.042563862 -0.22777209 0.065335209 0.29012847 -514.30867 0 517000 -514.30867 -514.30867 0.00033366495 0.002069316 -0.0017386553 0.00067033413 -514.30867 0 517100 -514.30867 -514.30867 -3.0950002e-06 1.5683806e-05 -2.3852565e-05 -1.1162413e-06 -514.30867 0 517200 -514.30867 -514.30867 1.2596435e-07 5.8105134e-08 1.9438337e-07 1.2540454e-07 -514.30867 0 517250 -514.30867 -514.30867 7.6507364e-09 7.8306082e-09 6.174159e-09 8.947442e-09 -514.30867 0 Loop time of 1.19166 on 1 procs for 1001 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 = -514.307801174 -514.308669699 -514.308669699 Force two-norm initial, final = 0.449857 1.35314e-11 Force max component initial, final = 0.383333 7.07578e-12 Final line search alpha, max atom move = 1 7.07578e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97782 | 0.97782 | 0.97782 | 0.0 | 82.06 Neigh | 0.076498 | 0.076498 | 0.076498 | 0.0 | 6.42 Comm | 0.03513 | 0.03513 | 0.03513 | 0.0 | 2.95 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.02 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.09 Other | | 0.1009 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 152 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517250 -514.36704 -514.36704 -228.7468 47.446408 170.78558 -904.47237 -514.36704 0 517300 -514.3694 -514.3694 -21.148444 -20.550018 -3.0006532 -39.894662 -514.3694 0 517400 -514.36946 -514.36946 -21.339672 -14.485365 -17.35215 -32.1815 -514.36946 0 517500 -514.36947 -514.36947 -4.3464416 2.997388 4.2645421 -20.301255 -514.36947 0 517600 -514.36947 -514.36947 3.6418374 5.9421946 5.5181041 -0.53478645 -514.36947 0 517700 -514.36948 -514.36948 0.24829328 0.11744218 0.7612797 -0.13384202 -514.36948 0 517800 -514.36948 -514.36948 -0.044835638 -0.12075913 -0.13181384 0.11806605 -514.36948 0 517900 -514.36948 -514.36948 -0.0056530097 0.017176692 -0.013012926 -0.021122795 -514.36948 0 518000 -514.36948 -514.36948 6.062414e-05 0.0013000502 -0.0009310048 -0.00018717302 -514.36948 0 518100 -514.36948 -514.36948 7.076252e-09 -4.8918187e-08 9.6601179e-09 6.0486826e-08 -514.36948 0 518105 -514.36948 -514.36948 -1.1539236e-07 -2.307917e-07 -1.0623996e-07 -9.1454284e-09 -514.36948 0 Loop time of 1.07947 on 1 procs for 855 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 = -514.367038355 -514.369477026 -514.369477026 Force two-norm initial, final = 0.771077 2.05472e-10 Force max component initial, final = 0.715177 1.82458e-10 Final line search alpha, max atom move = 1 1.82458e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84484 | 0.84484 | 0.84484 | 0.0 | 78.26 Neigh | 0.11328 | 0.11328 | 0.11328 | 0.0 | 10.49 Comm | 0.033535 | 0.033535 | 0.033535 | 0.0 | 3.11 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.08 Other | | 0.08673 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 214 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518105 -514.45376 -514.45376 -319.84122 55.807679 191.45501 -1206.7863 -514.45376 0 518200 -514.45766 -514.45766 -2.0538413 -1.1558718 0.74693375 -5.752586 -514.45766 0 518300 -514.45767 -514.45767 -0.72758905 -0.55668341 -0.8803421 -0.74574164 -514.45767 0 518400 -514.45767 -514.45767 -0.036357123 0.059293319 0.062670669 -0.23103536 -514.45767 0 518500 -514.45767 -514.45767 -0.017698817 -0.0069278908 -0.026671106 -0.019497453 -514.45767 0 518600 -514.45767 -514.45767 -3.8611017e-05 0.00043737781 -0.00049219579 -6.1015062e-05 -514.45767 0 518606 -514.45767 -514.45767 -0.00016368721 -6.6029696e-05 -0.00029271241 -0.00013231952 -514.45767 0 Loop time of 0.553059 on 1 procs for 501 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 = -514.453758158 -514.45766909 -514.45766909 Force two-norm initial, final = 1.01912 2.97029e-07 Force max component initial, final = 0.954038 2.31337e-07 Final line search alpha, max atom move = 1 2.31337e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45978 | 0.45978 | 0.45978 | 0.0 | 83.13 Neigh | 0.031081 | 0.031081 | 0.031081 | 0.0 | 5.62 Comm | 0.016076 | 0.016076 | 0.016076 | 0.0 | 2.91 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.08 Other | | 0.04555 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 518606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518606 -514.56545 -514.56545 -259.76799 279.93457 257.81153 -1317.0501 -514.56545 0 518700 -514.56999 -514.56999 55.002058 75.621738 71.548376 17.83606 -514.56999 0 518800 -514.57006 -514.57006 23.202766 13.126326 13.251519 43.230453 -514.57006 0 518900 -514.57007 -514.57007 -1.7581862 -5.9348528 -5.5411528 6.2014469 -514.57007 0 519000 -514.57008 -514.57008 0.13606146 0.16568953 0.069834121 0.17266074 -514.57008 0 519100 -514.57008 -514.57008 -0.047480186 0.061988911 -0.053140698 -0.15128877 -514.57008 0 519111 -514.57008 -514.57008 0.0015814582 0.0070197489 0.0077908869 -0.010066261 -514.57008 0 Loop time of 0.762885 on 1 procs for 505 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 = -514.565445653 -514.570076738 -514.570076738 Force two-norm initial, final = 1.14076 2.58503e-05 Force max component initial, final = 1.04095 7.95706e-06 Final line search alpha, max atom move = 1 7.95706e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51213 | 0.51213 | 0.51213 | 0.0 | 67.13 Neigh | 0.16815 | 0.16815 | 0.16815 | 0.0 | 22.04 Comm | 0.027467 | 0.027467 | 0.027467 | 0.0 | 3.60 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.07 Other | | 0.05447 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 315 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519111 -514.69493 -514.69493 -160.63435 576.61805 313.93269 -1372.4538 -514.69493 0 519200 -514.69998 -514.69998 29.089212 12.892226 123.92691 -49.551498 -514.69998 0 519300 -514.70006 -514.70006 -1.2932855 5.0616193 -2.3910398 -6.5504362 -514.70006 0 519400 -514.70006 -514.70006 1.1575274 1.4609545 1.1745177 0.83711003 -514.70006 0 519500 -514.70006 -514.70006 0.020524136 -0.0011024346 -0.1069187 0.16959354 -514.70006 0 519600 -514.70006 -514.70006 0.088663101 0.089832354 0.021573584 0.15458336 -514.70006 0 519700 -514.70006 -514.70006 0.00030027862 0.00062580558 -0.00074035488 0.0010153852 -514.70006 0 519726 -514.70006 -514.70006 0.0010317661 -0.0004925107 0.00097497053 0.0026128385 -514.70006 0 Loop time of 0.747613 on 1 procs for 615 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.694932055 -514.700061453 -514.700061453 Force two-norm initial, final = 1.26048 2.35241e-06 Force max component initial, final = 1.08452 2.06518e-06 Final line search alpha, max atom move = 1 2.06518e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59543 | 0.59543 | 0.59543 | 0.0 | 79.64 Neigh | 0.067338 | 0.067338 | 0.067338 | 0.0 | 9.01 Comm | 0.02347 | 0.02347 | 0.02347 | 0.0 | 3.14 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.09 Other | | 0.06062 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 Neighbor list builds = 134 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519726 -514.8357 -514.8357 -131.50424 769.93545 310.24796 -1474.6961 -514.8357 0 519800 -514.84153 -514.84153 -4.8410529 78.370253 -68.443569 -24.449843 -514.84153 0 519900 -514.84167 -514.84167 1.8077954 -11.069353 -7.1139717 23.606711 -514.84167 0 520000 -514.84168 -514.84168 2.859377 3.8189483 1.1674209 3.591762 -514.84168 0 520100 -514.84168 -514.84168 -0.040236812 -0.33504566 0.36006252 -0.14572729 -514.84168 0 520200 -514.84168 -514.84168 -0.026555557 -0.01744814 -0.059461515 -0.0027570142 -514.84168 0 520300 -514.84168 -514.84168 -0.011307113 0.012881874 -0.033535786 -0.013267427 -514.84168 0 520342 -514.84168 -514.84168 -0.0020947178 -0.0021719362 -0.005250766 0.0011385489 -514.84168 0 Loop time of 0.734182 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 = -514.835695433 -514.841678672 -514.841678672 Force two-norm initial, final = 1.39654 8.72569e-06 Force max component initial, final = 1.16518 4.14824e-06 Final line search alpha, max atom move = 1 4.14824e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58817 | 0.58817 | 0.58817 | 0.0 | 80.11 Neigh | 0.063023 | 0.063023 | 0.063023 | 0.0 | 8.58 Comm | 0.022332 | 0.022332 | 0.022332 | 0.0 | 3.04 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.08 Other | | 0.05992 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 520342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520342 -514.98185 -514.98185 -215.50438 743.59457 234.04747 -1624.1552 -514.98185 0 520400 -514.98885 -514.98885 -18.913252 -72.806067 72.823833 -56.757521 -514.98885 0 520500 -514.98912 -514.98912 7.3566226 7.3034976 -15.115969 29.88234 -514.98912 0 520600 -514.98913 -514.98913 3.0099771 3.4222476 6.8160902 -1.2084065 -514.98913 0 520700 -514.98913 -514.98913 1.918501 3.2997414 1.1523799 1.3033816 -514.98913 0 520800 -514.98913 -514.98913 -0.04671492 -0.063967294 0.0028544557 -0.07903192 -514.98913 0 520900 -514.98913 -514.98913 -0.0057183807 0.0044076585 -0.03901888 0.017456079 -514.98913 0 521000 -514.98913 -514.98913 -0.00052320143 -0.0020533724 -0.0023047152 0.0027884833 -514.98913 0 521100 -514.98913 -514.98913 4.0283859e-07 -1.3006487e-06 -1.7414406e-07 2.6833085e-06 -514.98913 0 521102 -514.98913 -514.98913 -1.7766019e-06 1.3140534e-05 -2.0844484e-05 2.374144e-06 -514.98913 0 Loop time of 0.878326 on 1 procs for 760 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 = -514.981852666 -514.989129213 -514.989129213 Force two-norm initial, final = 1.48826 2.3321e-08 Force max component initial, final = 1.28314 1.64659e-08 Final line search alpha, max atom move = 1 1.64659e-08 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72147 | 0.72147 | 0.72147 | 0.0 | 82.14 Neigh | 0.057006 | 0.057006 | 0.057006 | 0.0 | 6.49 Comm | 0.02564 | 0.02564 | 0.02564 | 0.0 | 2.92 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.09 Other | | 0.07328 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 521102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521102 -515.12745 -515.12745 -404.6045 500.78762 104.53974 -1819.1408 -515.12745 0 521200 -515.13631 -515.13631 -41.825693 -55.820642 -51.098029 -18.55841 -515.13631 0 521300 -515.13638 -515.13638 -18.502542 -25.494529 -25.907724 -4.1053735 -515.13638 0 521400 -515.13641 -515.13641 -13.261055 -20.99416 -21.072265 2.2832586 -515.13641 0 521500 -515.13642 -515.13642 -3.1827327 0.26167335 -7.8725157 -1.9373559 -515.13642 0 521600 -515.13642 -515.13642 0.46773765 0.33266936 1.0341061 0.036437518 -515.13642 0 521700 -515.13642 -515.13642 0.012095727 0.0048743215 0.021466692 0.0099461656 -515.13642 0 521800 -515.13642 -515.13642 0.0042483156 0.0034845467 -0.010890931 0.020151331 -515.13642 0 521858 -515.13642 -515.13642 0.00013233248 -5.1964695e-05 0.00028302429 0.00016593785 -515.13642 0 Loop time of 1.16161 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 = -515.127452369 -515.136421174 -515.136421174 Force two-norm initial, final = 1.56547 1.11567e-06 Force max component initial, final = 1.437 3.04715e-07 Final line search alpha, max atom move = 1 3.04715e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74715 | 0.74715 | 0.74715 | 0.0 | 64.32 Neigh | 0.29123 | 0.29123 | 0.29123 | 0.0 | 25.07 Comm | 0.043566 | 0.043566 | 0.043566 | 0.0 | 3.75 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.07 Other | | 0.07871 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 546 Dangerous builds = 502 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521858 -515.26735 -515.26735 -575.40787 191.78471 -0.91793669 -1917.0904 -515.26735 0 521900 -515.2766 -515.2766 -30.028481 -18.047037 -37.304292 -34.734113 -515.2766 0 522000 -515.27713 -515.27713 4.4301426 7.004799 4.6554141 1.6302146 -515.27713 0 522100 -515.27714 -515.27714 -0.044869683 0.043245299 -0.15288116 -0.024973184 -515.27714 0 522200 -515.27714 -515.27714 -0.0046832935 0.088805588 -0.015653462 -0.087202007 -515.27714 0 522300 -515.27714 -515.27714 2.7893515e-08 -9.8059207e-06 -2.9883913e-06 1.2877993e-05 -515.27714 0 522400 -515.27714 -515.27714 6.7708993e-08 3.8185325e-07 -3.2416253e-07 1.4543626e-07 -515.27714 0 522454 -515.27714 -515.27714 -1.3974549e-07 -2.5268122e-07 -1.4033218e-07 -2.6223069e-08 -515.27714 0 Loop time of 0.74128 on 1 procs for 596 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 = -515.267349901 -515.277136539 -515.277136539 Force two-norm initial, final = 1.59754 2.30137e-10 Force max component initial, final = 1.51401 1.99446e-10 Final line search alpha, max atom move = 1 1.99446e-10 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61221 | 0.61221 | 0.61221 | 0.0 | 82.59 Neigh | 0.043666 | 0.043666 | 0.043666 | 0.0 | 5.89 Comm | 0.021428 | 0.021428 | 0.021428 | 0.0 | 2.89 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.09 Other | | 0.0632 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 522454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522454 -515.39417 -515.39417 -683.89775 -102.88481 -73.624182 -1875.1842 -515.39417 0 522500 -515.40312 -515.40312 67.882218 -27.825514 -37.689216 269.16139 -515.40312 0 522600 -515.4035 -515.4035 16.636888 21.52792 21.275809 7.1069345 -515.4035 0 522700 -515.40355 -515.40355 14.918073 23.63959 24.389338 -3.2747089 -515.40355 0 522800 -515.40356 -515.40356 5.3244371 8.5088482 8.7312164 -1.2667534 -515.40356 0 522900 -515.40357 -515.40357 -0.30437493 -0.22845809 -0.40997734 -0.27468936 -515.40357 0 523000 -515.40357 -515.40357 0.053070999 0.069110371 0.043186284 0.046916342 -515.40357 0 523100 -515.40357 -515.40357 -0.0030996369 0.0041722239 -0.0046447445 -0.0088263902 -515.40357 0 523200 -515.40357 -515.40357 0.00023730879 0.0002515653 0.00026113676 0.00019922432 -515.40357 0 523300 -515.40357 -515.40357 1.652096e-08 2.4525376e-07 3.3691418e-07 -5.3260506e-07 -515.40357 0 523346 -515.40357 -515.40357 -9.4508416e-09 -1.5545108e-08 -1.2540361e-08 -2.6705497e-10 -515.40357 0 Loop time of 1.30502 on 1 procs for 892 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 = -515.394166897 -515.403569504 -515.403569504 Force two-norm initial, final = 1.55736 1.92982e-11 Force max component initial, final = 1.48044 1.22666e-11 Final line search alpha, max atom move = 1 1.22666e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87795 | 0.87795 | 0.87795 | 0.0 | 67.27 Neigh | 0.28847 | 0.28847 | 0.28847 | 0.0 | 22.10 Comm | 0.046692 | 0.046692 | 0.046692 | 0.0 | 3.58 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.07 Other | | 0.09078 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 566 Dangerous builds = 522 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523346 -515.49878 -515.49878 -685.34421 -318.10524 -105.95946 -1631.9679 -515.49878 0 523400 -515.50577 -515.50577 53.48087 14.045077 102.65472 43.742814 -515.50577 0 523500 -515.50598 -515.50598 -3.7914175 -0.32615423 -6.5373203 -4.5107781 -515.50598 0 523600 -515.50599 -515.50599 12.23872 14.220239 16.795594 5.7003258 -515.50599 0 523700 -515.50599 -515.50599 0.34091879 0.55412834 0.15397046 0.31465757 -515.50599 0 523800 -515.50599 -515.50599 0.086591949 0.048535641 0.096313851 0.11492636 -515.50599 0 523900 -515.50599 -515.50599 0.0001786241 0.00033818932 0.00040969223 -0.00021200924 -515.50599 0 524000 -515.50599 -515.50599 4.3675944e-06 4.1536259e-06 3.8382905e-06 5.110867e-06 -515.50599 0 524016 -515.50599 -515.50599 1.9436136e-08 2.5115813e-08 7.5227363e-10 3.2440321e-08 -515.50599 0 Loop time of 0.837499 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 = -515.498777642 -515.505993959 -515.505993959 Force two-norm initial, final = 1.38006 2.72819e-10 Force max component initial, final = 1.28796 6.02548e-11 Final line search alpha, max atom move = 1 6.02548e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67413 | 0.67413 | 0.67413 | 0.0 | 80.49 Neigh | 0.067849 | 0.067849 | 0.067849 | 0.0 | 8.10 Comm | 0.024974 | 0.024974 | 0.024974 | 0.0 | 2.98 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.08 Other | | 0.06971 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 128 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 : 524016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524016 -515.56696 -515.56696 -475.13915 -393.47674 -59.169514 -972.77118 -515.56696 0 524100 -515.57026 -515.57026 -10.277001 3.3338023 -10.536895 -23.627911 -515.57026 0 524200 -515.57029 -515.57029 -0.76120136 0.43623139 -1.5171551 -1.2026803 -515.57029 0 524300 -515.57029 -515.57029 -1.1501109 0.91648742 -1.1799162 -3.186904 -515.57029 0 524400 -515.57029 -515.57029 -0.039420549 -0.1444942 0.10968144 -0.083448891 -515.57029 0 524500 -515.57029 -515.57029 0.021814227 0.012249728 0.09163092 -0.038437967 -515.57029 0 524600 -515.57029 -515.57029 -0.0013563399 -0.00055165142 -0.0019459041 -0.0015714644 -515.57029 0 524700 -515.57029 -515.57029 -3.8215379e-06 -3.4735901e-06 -3.5418152e-06 -4.4492084e-06 -515.57029 0 524800 -515.57029 -515.57029 -1.7634039e-09 -9.0655733e-11 -2.928112e-09 -2.2714441e-09 -515.57029 0 524809 -515.57029 -515.57029 1.698131e-08 -7.9552638e-09 7.9671731e-08 -2.0772538e-08 -515.57029 0 Loop time of 0.936395 on 1 procs for 793 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 = -515.566955602 -515.570290248 -515.570290248 Force two-norm initial, final = 0.878142 6.69167e-11 Force max component initial, final = 0.767452 6.28396e-11 Final line search alpha, max atom move = 1 6.28396e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78929 | 0.78929 | 0.78929 | 0.0 | 84.29 Neigh | 0.038564 | 0.038564 | 0.038564 | 0.0 | 4.12 Comm | 0.026855 | 0.026855 | 0.026855 | 0.0 | 2.87 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.09 Other | | 0.08068 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 524809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524809 -515.58398 -515.58398 -50.748145 -322.17243 74.730715 95.197279 -515.58398 0 524900 -515.58489 -515.58489 -15.282143 -14.802752 -28.526469 -2.5172073 -515.58489 0 525000 -515.58491 -515.58491 -17.830738 -9.9138953 -9.9495334 -33.628786 -515.58491 0 525100 -515.58492 -515.58492 0.81201962 8.4905363 8.4885924 -14.54307 -515.58492 0 525200 -515.58493 -515.58493 -0.18047935 -0.022993183 -0.38573723 -0.13270764 -515.58493 0 525300 -515.58494 -515.58494 0.044840836 -0.7740271 3.3196815 -2.4111319 -515.58494 0 525400 -515.58494 -515.58494 -0.093058854 -0.12333535 -0.099159889 -0.05668132 -515.58494 0 525500 -515.58494 -515.58494 -0.008204902 0.0027830566 -0.022756591 -0.0046411715 -515.58494 0 525600 -515.58494 -515.58494 3.4667973e-05 0.00020714309 0.00023181068 -0.00033494985 -515.58494 0 525700 -515.58494 -515.58494 -8.3480702e-07 1.0349344e-06 -1.1570021e-05 8.0306657e-06 -515.58494 0 525751 -515.58494 -515.58494 -1.0651698e-07 -2.270487e-07 -9.639133e-08 3.8890874e-09 -515.58494 0 Loop time of 1.19049 on 1 procs for 942 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 = -515.583975749 -515.584935658 -515.584935658 Force two-norm initial, final = 0.316553 2.0715e-10 Force max component initial, final = 0.254116 1.79105e-10 Final line search alpha, max atom move = 1 1.79105e-10 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9226 | 0.9226 | 0.9226 | 0.0 | 77.50 Neigh | 0.13443 | 0.13443 | 0.13443 | 0.0 | 11.29 Comm | 0.037323 | 0.037323 | 0.037323 | 0.0 | 3.14 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.08 Other | | 0.095 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20138 ave 20138 max 20138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20138 Ave neighs/atom = 173.603 Neighbor list builds = 258 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525751 -515.5509 -515.5509 256.394 -356.36831 216.05847 909.49185 -515.5509 0 525800 -515.55308 -515.55308 40.793774 10.002319 71.146698 41.232305 -515.55308 0 525900 -515.55313 -515.55313 3.2604613 3.9520567 6.6017438 -0.77241669 -515.55313 0 526000 -515.55314 -515.55314 -0.76015306 -1.6560324 0.72764188 -1.3520686 -515.55314 0 526100 -515.55314 -515.55314 0.91924872 -0.21581273 1.686406 1.2871528 -515.55314 0 526200 -515.55314 -515.55314 0.0075946414 -0.0071707167 -0.024349337 0.054303978 -515.55314 0 526223 -515.55314 -515.55314 0.0078361351 0.0067163191 0.013525639 0.0032664477 -515.55314 0 Loop time of 0.532316 on 1 procs for 472 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 = -515.550898754 -515.553136443 -515.553136443 Force two-norm initial, final = 0.829499 1.54054e-05 Force max component initial, final = 0.717347 1.06681e-05 Final line search alpha, max atom move = 1 1.06681e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44339 | 0.44339 | 0.44339 | 0.0 | 83.29 Neigh | 0.028315 | 0.028315 | 0.028315 | 0.0 | 5.32 Comm | 0.015269 | 0.015269 | 0.015269 | 0.0 | 2.87 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.08 Other | | 0.04476 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 526223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526223 -515.48296 -515.48296 357.2497 -501.9122 320.24687 1253.4144 -515.48296 0 526300 -515.48668 -515.48668 30.498789 46.775921 29.749139 14.971306 -515.48668 0 526400 -515.48669 -515.48669 -1.0881183 -0.69581837 -0.38878124 -2.1797552 -515.48669 0 526500 -515.48669 -515.48669 1.2141702 2.2345849 1.1390017 0.26892394 -515.48669 0 526600 -515.48669 -515.48669 0.015883351 0.11152108 -0.04728395 -0.016587072 -515.48669 0 526700 -515.48669 -515.48669 0.022826898 -0.032418512 0.10309214 -0.0021929294 -515.48669 0 526719 -515.48669 -515.48669 -0.21457948 -0.27977432 -0.22889494 -0.1350692 -515.48669 0 Loop time of 0.594046 on 1 procs for 496 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 = -515.482961256 -515.486689185 -515.486689185 Force two-norm initial, final = 1.14611 0.000307431 Force max component initial, final = 0.988706 0.000220783 Final line search alpha, max atom move = 1 0.000220783 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4931 | 0.4931 | 0.4931 | 0.0 | 83.01 Neigh | 0.032282 | 0.032282 | 0.032282 | 0.0 | 5.43 Comm | 0.0171 | 0.0171 | 0.0171 | 0.0 | 2.88 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.09 Other | | 0.05091 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 526719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526719 -515.39276 -515.39276 358.80897 -621.46558 384.74233 1313.1502 -515.39276 0 526800 -515.39688 -515.39688 -7.3780777 -7.3950945 4.7560522 -19.495191 -515.39688 0 526900 -515.3969 -515.3969 -4.0805802 -6.580268 -2.0587425 -3.6027301 -515.3969 0 527000 -515.3969 -515.3969 -0.049076917 -0.043196496 -0.049489409 -0.054544847 -515.3969 0 527100 -515.3969 -515.3969 -0.013568764 -0.022891933 -0.024538642 0.0067242835 -515.3969 0 527200 -515.3969 -515.3969 1.7311045e-07 3.4245057e-07 3.1375732e-07 -1.3687652e-07 -515.3969 0 527291 -515.3969 -515.3969 3.7676171e-09 5.835011e-09 2.1804487e-08 -1.6336647e-08 -515.3969 0 Loop time of 0.663971 on 1 procs for 572 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 = -515.392764403 -515.396904685 -515.396904685 Force two-norm initial, final = 1.24058 4.66101e-11 Force max component initial, final = 1.03596 1.72012e-11 Final line search alpha, max atom move = 1 1.72012e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55539 | 0.55539 | 0.55539 | 0.0 | 83.65 Neigh | 0.031932 | 0.031932 | 0.031932 | 0.0 | 4.81 Comm | 0.01908 | 0.01908 | 0.01908 | 0.0 | 2.87 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.09 Other | | 0.05688 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 527291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527291 -515.29117 -515.29117 359.70991 -618.16846 401.24269 1296.0555 -515.29117 0 527300 -515.29478 -515.29478 -210.3743 -65.680593 -238.11897 -327.32333 -515.29478 0 527400 -515.29528 -515.29528 -2.6936704 -4.9409847 -6.0914173 2.9513907 -515.29528 0 527500 -515.29529 -515.29529 -0.371197 -0.048680499 -0.35678344 -0.70812707 -515.29529 0 527600 -515.29529 -515.29529 -0.092539032 -0.14651282 -0.046942474 -0.084161808 -515.29529 0 527700 -515.29529 -515.29529 0.00017132102 0.0033110211 -0.0023879675 -0.00040909059 -515.29529 0 527800 -515.29529 -515.29529 -8.3546247e-05 -0.00010522491 -6.0212952e-05 -8.5200877e-05 -515.29529 0 527900 -515.29529 -515.29529 8.4252811e-08 -8.684056e-07 -5.1229102e-07 1.633455e-06 -515.29529 0 527955 -515.29529 -515.29529 -6.7789268e-09 -1.9027543e-08 -4.9450196e-09 3.6357818e-09 -515.29529 0 Loop time of 0.762661 on 1 procs for 664 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 = -515.291166547 -515.295291963 -515.295291963 Force two-norm initial, final = 1.2337 2.7426e-11 Force max component initial, final = 1.02262 1.50199e-11 Final line search alpha, max atom move = 1 1.50199e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63909 | 0.63909 | 0.63909 | 0.0 | 83.80 Neigh | 0.036203 | 0.036203 | 0.036203 | 0.0 | 4.75 Comm | 0.021852 | 0.021852 | 0.021852 | 0.0 | 2.87 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.09 Other | | 0.06468 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 527955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527955 -515.18797 -515.18797 338.00916 -546.49423 345.36932 1215.1524 -515.18797 0 528000 -515.19162 -515.19162 20.678843 28.12455 26.605721 7.3062584 -515.19162 0 528100 -515.19171 -515.19171 7.3735525 6.3724609 5.886738 9.8614585 -515.19171 0 528200 -515.19171 -515.19171 0.0034965554 0.16602186 0.033403086 -0.18893528 -515.19171 0 528300 -515.19171 -515.19171 -0.011005177 -0.019675621 -0.030145507 0.016805598 -515.19171 0 528400 -515.19171 -515.19171 -7.1729109e-05 -0.0011203216 0.00091607508 -1.094084e-05 -515.19171 0 528500 -515.19171 -515.19171 -9.2106787e-08 -2.6267449e-06 2.4087915e-06 -5.8366985e-08 -515.19171 0 528556 -515.19171 -515.19171 -1.5252595e-09 2.5717581e-08 -2.3182761e-08 -7.1105978e-09 -515.19171 0 Loop time of 0.697347 on 1 procs for 601 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 = -515.187971687 -515.191712804 -515.191712804 Force two-norm initial, final = 1.14418 3.5846e-11 Force max component initial, final = 0.958918 2.03025e-11 Final line search alpha, max atom move = 1 2.03025e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57831 | 0.57831 | 0.57831 | 0.0 | 82.93 Neigh | 0.039687 | 0.039687 | 0.039687 | 0.0 | 5.69 Comm | 0.020189 | 0.020189 | 0.020189 | 0.0 | 2.90 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.09 Other | | 0.05837 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 528556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528556 -515.09153 -515.09153 337.98093 -408.81195 259.51575 1163.239 -515.09153 0 528600 -515.09473 -515.09473 -15.432821 -2.7926999 -39.152288 -4.3534745 -515.09473 0 528700 -515.09482 -515.09482 -0.084962653 -0.56346815 -0.034822661 0.34340285 -515.09482 0 528800 -515.09482 -515.09482 -0.018657475 -0.0028697094 -0.0085142142 -0.0445885 -515.09482 0 528900 -515.09482 -515.09482 -0.0059288042 -0.0040258194 -0.0024713625 -0.011289231 -515.09482 0 528992 -515.09482 -515.09482 -5.7951407e-07 -1.2179574e-06 5.5085714e-07 -1.0714419e-06 -515.09482 0 Loop time of 0.504345 on 1 procs for 436 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 = -515.091529292 -515.094815977 -515.094815977 Force two-norm initial, final = 1.04889 2.18417e-09 Force max component initial, final = 0.91808 9.61578e-10 Final line search alpha, max atom move = 1 9.61578e-10 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42159 | 0.42159 | 0.42159 | 0.0 | 83.59 Neigh | 0.024999 | 0.024999 | 0.024999 | 0.0 | 4.96 Comm | 0.014389 | 0.014389 | 0.014389 | 0.0 | 2.85 Output | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.02 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.09 Other | | 0.04285 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20306 ave 20306 max 20306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20306 Ave neighs/atom = 175.052 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 : 528992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528992 -515.00922 -515.00922 374.94212 -182.61129 181.94754 1125.4901 -515.00922 0 529000 -515.01154 -515.01154 266.55294 12.215217 367.42806 420.01554 -515.01154 0 529100 -515.01201 -515.01201 -5.8684762 -1.7493374 2.4136708 -18.269762 -515.01201 0 529200 -515.01201 -515.01201 -2.5539238 -3.3792554 -1.1611865 -3.1213296 -515.01201 0 529300 -515.01201 -515.01201 -0.050342711 -0.096554881 -0.026060595 -0.028412657 -515.01201 0 529305 -515.01201 -515.01201 0.0097387635 0.023393804 -0.0181627 0.023985186 -515.01201 0 Loop time of 0.391039 on 1 procs for 313 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 = -515.009221609 -515.012009144 -515.012009144 Force two-norm initial, final = 0.958527 3.06064e-05 Force max component initial, final = 0.888424 1.89322e-05 Final line search alpha, max atom move = 1 1.89322e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32179 | 0.32179 | 0.32179 | 0.0 | 82.29 Neigh | 0.023423 | 0.023423 | 0.023423 | 0.0 | 5.99 Comm | 0.011992 | 0.011992 | 0.011992 | 0.0 | 3.07 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.08 Other | | 0.03344 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20310 ave 20310 max 20310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20310 Ave neighs/atom = 175.086 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 : 529305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529305 -514.94672 -514.94672 434.02826 98.868228 127.91788 1075.2987 -514.94672 0 529400 -514.949 -514.949 8.6280104 -1.1998422 18.852801 8.2310725 -514.949 0 529500 -514.949 -514.949 -0.059823735 1.3728453 -0.5101187 -1.0421978 -514.949 0 529600 -514.949 -514.949 0.23005893 0.47101041 0.11847898 0.10068741 -514.949 0 529700 -514.949 -514.949 -5.4660434e-05 0.0011466814 0.004456523 -0.0057671857 -514.949 0 529800 -514.949 -514.949 -1.4607316e-07 -1.7824074e-07 -1.4020472e-07 -1.1977403e-07 -514.949 0 529823 -514.949 -514.949 2.4602192e-09 -2.5476851e-08 -1.5031344e-08 4.7888853e-08 -514.949 0 Loop time of 0.593633 on 1 procs for 518 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 = -514.946719929 -514.949000244 -514.949000244 Force two-norm initial, final = 0.895727 6.86996e-11 Force max component initial, final = 0.848964 3.78092e-11 Final line search alpha, max atom move = 1 3.78092e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49825 | 0.49825 | 0.49825 | 0.0 | 83.93 Neigh | 0.026863 | 0.026863 | 0.026863 | 0.0 | 4.53 Comm | 0.016945 | 0.016945 | 0.016945 | 0.0 | 2.85 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.09 Other | | 0.05091 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20306 ave 20306 max 20306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20306 Ave neighs/atom = 175.052 Neighbor list builds = 48 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 : 529823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529823 -514.90839 -514.90839 431.25273 281.22539 91.836153 920.69664 -514.90839 0 529900 -514.90998 -514.90998 7.6712155 18.613221 19.914426 -15.514001 -514.90998 0 530000 -514.91 -514.91 -8.5682466 -18.268297 -14.158942 6.7224991 -514.91 0 530100 -514.91 -514.91 0.78944135 1.7972773 1.5954292 -1.0243824 -514.91 0 530200 -514.91 -514.91 -0.27799144 -1.0494916 -0.58210303 0.79762034 -514.91 0 530300 -514.91 -514.91 0.075811799 0.20265591 0.19260687 -0.16782738 -514.91 0 530400 -514.91 -514.91 0.03837907 -0.0059876401 0.066872138 0.054252712 -514.91 0 530500 -514.91 -514.91 0.0055010395 -0.029671532 0.036088328 0.010086322 -514.91 0 530600 -514.91 -514.91 -1.6349477e-06 -6.3610532e-06 2.5913159e-06 -1.1351058e-06 -514.91 0 530700 -514.91 -514.91 2.7286491e-08 7.6129996e-09 1.6827048e-08 5.7419424e-08 -514.91 0 530723 -514.91 -514.91 -6.4905321e-09 -7.7657919e-09 -8.4492053e-09 -3.256599e-09 -514.91 0 Loop time of 1.04777 on 1 procs for 900 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 = -514.908388187 -514.90999871 -514.90999871 Force two-norm initial, final = 0.790284 1.07116e-11 Force max component initial, final = 0.72707 6.67433e-12 Final line search alpha, max atom move = 1 6.67433e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86291 | 0.86291 | 0.86291 | 0.0 | 82.36 Neigh | 0.064351 | 0.064351 | 0.064351 | 0.0 | 6.14 Comm | 0.030742 | 0.030742 | 0.030742 | 0.0 | 2.93 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.09 Other | | 0.08866 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20138 ave 20138 max 20138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20138 Ave neighs/atom = 173.603 Neighbor list builds = 122 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 : 530723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530723 -514.89635 -514.89635 248.52831 184.01499 39.799617 521.77034 -514.89635 0 530800 -514.89704 -514.89704 -11.272524 -22.701275 -14.721098 3.6048015 -514.89704 0 530900 -514.89705 -514.89705 4.5986482 0.12734988 3.5967206 10.071874 -514.89705 0 531000 -514.89705 -514.89705 -2.3997972 -3.5993675 -2.6831896 -0.91683445 -514.89705 0 531100 -514.89706 -514.89706 0.81102529 1.4527133 0.30245597 0.67790662 -514.89706 0 531200 -514.89706 -514.89706 0.11040301 -0.20897976 0.22904528 0.3111435 -514.89706 0 531300 -514.89706 -514.89706 0.10301135 0.3294985 -0.12106213 0.10059768 -514.89706 0 531400 -514.89706 -514.89706 0.045887536 0.052093433 0.054678339 0.030890836 -514.89706 0 531500 -514.89706 -514.89706 0.0041203733 0.0012466798 0.0019579863 0.0091564538 -514.89706 0 531600 -514.89706 -514.89706 9.3199881e-07 9.1277868e-07 9.3298348e-07 9.5023425e-07 -514.89706 0 531661 -514.89706 -514.89706 4.2041582e-08 2.5293815e-08 6.3636231e-08 3.7194701e-08 -514.89706 0 Loop time of 1.0567 on 1 procs for 938 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 = -514.896346376 -514.897055089 -514.897055089 Force two-norm initial, final = 0.456162 7.8418e-11 Force max component initial, final = 0.412138 5.02745e-11 Final line search alpha, max atom move = 1 5.02745e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90203 | 0.90203 | 0.90203 | 0.0 | 85.36 Neigh | 0.02974 | 0.02974 | 0.02974 | 0.0 | 2.81 Comm | 0.029723 | 0.029723 | 0.029723 | 0.0 | 2.81 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.09 Other | | 0.09408 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 531661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531661 -514.9086 -514.9086 -82.989428 -143.69162 -22.53026 -82.746404 -514.9086 0 531700 -514.90893 -514.90893 -9.4552366 -22.939648 18.94822 -24.374282 -514.90893 0 531800 -514.90895 -514.90895 1.7898991 0.37216838 11.532868 -6.5353394 -514.90895 0 531900 -514.90895 -514.90895 -0.071257135 -1.8933139 1.0369575 0.64258502 -514.90895 0 532000 -514.90895 -514.90895 -0.48808463 -1.5849067 0.0066465972 0.11400618 -514.90895 0 532100 -514.90895 -514.90895 0.072545292 -0.044010373 0.044401178 0.21724507 -514.90895 0 532200 -514.90895 -514.90895 0.021290209 0.013156886 -0.02978919 0.08050293 -514.90895 0 532300 -514.90895 -514.90895 0.00044747091 -0.00118721 0.0012361887 0.0012934341 -514.90895 0 532400 -514.90895 -514.90895 -2.5795766e-05 -3.6430598e-05 -3.0806398e-05 -1.0150302e-05 -514.90895 0 532500 -514.90895 -514.90895 -2.9560363e-09 -2.0038453e-09 -1.7869234e-10 -6.6855713e-09 -514.90895 0 532501 -514.90895 -514.90895 -1.8087992e-08 -7.5267723e-09 -7.1721067e-08 2.4983862e-08 -514.90895 0 Loop time of 0.95653 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 = -514.908603983 -514.908953629 -514.908953629 Force two-norm initial, final = 0.168546 6.10857e-11 Force max component initial, final = 0.113516 5.66559e-11 Final line search alpha, max atom move = 1 5.66559e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82014 | 0.82014 | 0.82014 | 0.0 | 85.74 Neigh | 0.023777 | 0.023777 | 0.023777 | 0.0 | 2.49 Comm | 0.026736 | 0.026736 | 0.026736 | 0.0 | 2.80 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.09 Other | | 0.08481 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 532501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532501 -514.9423 -514.9423 -271.30233 -268.77851 -64.835529 -480.29294 -514.9423 0 532600 -514.94316 -514.94316 8.7297382 16.946069 13.737332 -4.4941863 -514.94316 0 532700 -514.94316 -514.94316 -0.11362108 -1.2917755 -0.99354976 1.9444621 -514.94316 0 532800 -514.94316 -514.94316 1.1843731 3.8972151 3.3598676 -3.7039634 -514.94316 0 532900 -514.94316 -514.94316 0.17049441 0.14389451 0.2065401 0.16104862 -514.94316 0 533000 -514.94316 -514.94316 -0.0015766979 -0.0024138719 -0.0023897761 7.3554464e-05 -514.94316 0 533029 -514.94316 -514.94316 6.3971911e-05 -0.0061529949 0.0029526221 0.0033922886 -514.94316 0 Loop time of 0.673664 on 1 procs for 528 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 = -514.94230002 -514.943162612 -514.943162612 Force two-norm initial, final = 0.469482 6.11609e-06 Force max component initial, final = 0.379412 4.86046e-06 Final line search alpha, max atom move = 1 4.86046e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53243 | 0.53243 | 0.53243 | 0.0 | 79.03 Neigh | 0.064188 | 0.064188 | 0.064188 | 0.0 | 9.53 Comm | 0.020813 | 0.020813 | 0.020813 | 0.0 | 3.09 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.08 Other | | 0.05558 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20310 ave 20310 max 20310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20310 Ave neighs/atom = 175.086 Neighbor list builds = 120 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533029 -514.99514 -514.99514 -283.96768 -114.6039 -90.458301 -646.84083 -514.99514 0 533100 -514.99655 -514.99655 -1.8547684 -3.8460731 -4.8594903 3.1412582 -514.99655 0 533200 -514.99655 -514.99655 0.20784963 -0.98317699 1.3475074 0.25921844 -514.99655 0 533300 -514.99655 -514.99655 -0.69912168 -0.4655897 -0.59655144 -1.0352239 -514.99655 0 533400 -514.99655 -514.99655 0.0062636859 0.0061037668 0.0065648997 0.0061223913 -514.99655 0 533499 -514.99655 -514.99655 1.3668161e-05 0.00014987911 0.00019817803 -0.00030705265 -514.99655 0 Loop time of 0.526029 on 1 procs for 470 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 = -514.995143889 -514.996548003 -514.996548003 Force two-norm initial, final = 0.566792 3.797e-07 Force max component initial, final = 0.510904 2.42516e-07 Final line search alpha, max atom move = 1 2.42516e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4545 | 0.4545 | 0.4545 | 0.0 | 86.40 Neigh | 0.009342 | 0.009342 | 0.009342 | 0.0 | 1.78 Comm | 0.014587 | 0.014587 | 0.014587 | 0.0 | 2.77 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.09 Other | | 0.04702 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20294 ave 20294 max 20294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20294 Ave neighs/atom = 174.948 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 : 533499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533499 -515.06361 -515.06361 -274.31229 99.055241 -138.35672 -783.63539 -515.06361 0 533500 -515.0637 -515.0637 193.82112 282.22622 195.06386 104.17329 -515.0637 0 533600 -515.06559 -515.06559 -1.4538547 -3.7083301 -2.5015946 1.8483607 -515.06559 0 533700 -515.06559 -515.06559 -0.34332392 -0.19492545 -0.64960156 -0.18544473 -515.06559 0 533800 -515.06559 -515.06559 -1.1807804 0.2021398 -1.6054921 -2.1389889 -515.06559 0 533900 -515.06559 -515.06559 -0.063108156 -0.13069973 -0.19545238 0.13682764 -515.06559 0 533908 -515.06559 -515.06559 -0.016886541 0.0079148216 -0.02531903 -0.033255416 -515.06559 0 Loop time of 0.473453 on 1 procs for 409 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 = -515.063606849 -515.065592492 -515.065592492 Force two-norm initial, final = 0.682746 3.66564e-05 Force max component initial, final = 0.618861 2.62633e-05 Final line search alpha, max atom move = 1 2.62633e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39255 | 0.39255 | 0.39255 | 0.0 | 82.91 Neigh | 0.026311 | 0.026311 | 0.026311 | 0.0 | 5.56 Comm | 0.013845 | 0.013845 | 0.013845 | 0.0 | 2.92 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.09 Other | | 0.04024 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20282 ave 20282 max 20282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20282 Ave neighs/atom = 174.845 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 : 533908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533908 -515.14439 -515.14439 -302.45525 245.39268 -210.39942 -942.35901 -515.14439 0 534000 -515.14709 -515.14709 -0.093642069 -5.8926331 -3.2226162 8.8343231 -515.14709 0 534100 -515.14711 -515.14711 -2.1068501 -0.89151565 -2.7248297 -2.704205 -515.14711 0 534200 -515.14711 -515.14711 -0.0092884621 -0.026242124 -0.001929435 0.0003061728 -515.14711 0 534253 -515.14711 -515.14711 0.073678902 0.050195125 0.11741185 0.053429734 -515.14711 0 Loop time of 0.454131 on 1 procs for 345 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 = -515.144387566 -515.147113405 -515.147113405 Force two-norm initial, final = 0.839125 0.000110253 Force max component initial, final = 0.744108 9.27024e-05 Final line search alpha, max atom move = 1 9.27024e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32766 | 0.32766 | 0.32766 | 0.0 | 72.15 Neigh | 0.076494 | 0.076494 | 0.076494 | 0.0 | 16.84 Comm | 0.015333 | 0.015333 | 0.015333 | 0.0 | 3.38 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.08 Other | | 0.03423 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 Neighbor list builds = 142 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534253 -515.2334 -515.2334 -323.9597 370.95268 -287.21747 -1055.6143 -515.2334 0 534300 -515.23665 -515.23665 -17.744068 14.869069 -24.179983 -43.921291 -515.23665 0 534400 -515.23672 -515.23672 -10.020591 -7.6175209 -16.713704 -5.7305489 -515.23672 0 534500 -515.23672 -515.23672 -0.83699492 -1.3889326 -2.2268454 1.1047932 -515.23672 0 534600 -515.23672 -515.23672 0.72821624 0.65880229 1.3122609 0.21358558 -515.23672 0 534700 -515.23672 -515.23672 -0.001183452 0.0021775919 -0.0019729848 -0.0037549632 -515.23672 0 534800 -515.23672 -515.23672 -0.00020499385 -0.00061575898 -0.0010145597 0.0010153371 -515.23672 0 534900 -515.23672 -515.23672 -5.2058416e-07 -8.096956e-07 1.4374465e-06 -2.1895034e-06 -515.23672 0 535000 -515.23672 -515.23672 6.9651398e-08 7.3410684e-08 3.0792263e-08 1.0475125e-07 -515.23672 0 535027 -515.23672 -515.23672 -2.3346516e-07 -2.9673922e-07 4.3776036e-09 -4.0803386e-07 -515.23672 0 Loop time of 0.885813 on 1 procs for 774 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 = -515.233401963 -515.236721901 -515.236721901 Force two-norm initial, final = 0.96481 4.0774e-10 Force max component initial, final = 0.833412 3.2217e-10 Final line search alpha, max atom move = 1 3.2217e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74484 | 0.74484 | 0.74484 | 0.0 | 84.09 Neigh | 0.037043 | 0.037043 | 0.037043 | 0.0 | 4.18 Comm | 0.025313 | 0.025313 | 0.025313 | 0.0 | 2.86 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.09 Other | | 0.07765 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 535027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535027 -515.32402 -515.32402 -314.45402 491.23938 -323.86127 -1110.7402 -515.32402 0 535100 -515.32755 -515.32755 -3.2705174 23.479654 38.327011 -71.618218 -515.32755 0 535200 -515.32762 -515.32762 8.425 3.3109395 11.991873 9.972188 -515.32762 0 535300 -515.32762 -515.32762 1.3891112 0.28616844 0.76917339 3.1119918 -515.32762 0 535400 -515.32762 -515.32762 0.030582729 0.031379186 0.12264978 -0.062280775 -515.32762 0 535500 -515.32762 -515.32762 0.00216515 0.0032200733 0.0012878162 0.0019875603 -515.32762 0 535600 -515.32762 -515.32762 5.6296446e-05 4.0961567e-05 4.6314844e-05 8.1612928e-05 -515.32762 0 535700 -515.32762 -515.32762 3.0840689e-06 2.4146722e-05 -2.4943716e-05 1.00492e-05 -515.32762 0 535800 -515.32762 -515.32762 -6.1111132e-08 -4.7236742e-08 -1.1168719e-07 -2.4409467e-08 -515.32762 0 535806 -515.32762 -515.32762 -7.5806827e-08 -6.6339797e-08 -1.5181524e-08 -1.4589916e-07 -515.32762 0 Loop time of 0.888951 on 1 procs for 779 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 = -515.324022134 -515.327621748 -515.327621748 Force two-norm initial, final = 1.04199 1.4347e-10 Force max component initial, final = 0.876792 1.15183e-10 Final line search alpha, max atom move = 1 1.15183e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73115 | 0.73115 | 0.73115 | 0.0 | 82.25 Neigh | 0.054481 | 0.054481 | 0.054481 | 0.0 | 6.13 Comm | 0.026482 | 0.026482 | 0.026482 | 0.0 | 2.98 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.09 Other | | 0.07585 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 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 : 535806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535806 -515.40698 -515.40698 -284.90925 549.94048 -303.12775 -1101.5405 -515.40698 0 535900 -515.41047 -515.41047 22.406692 26.210216 21.199637 19.810224 -515.41047 0 536000 -515.41051 -515.41051 6.0789198 11.344559 9.9746334 -3.0824327 -515.41051 0 536100 -515.41051 -515.41051 -0.5492053 -0.029806057 0.39799646 -2.0158063 -515.41051 0 536200 -515.41051 -515.41051 0.068103072 0.025608582 0.79248888 -0.61378824 -515.41051 0 536300 -515.41051 -515.41051 0.019717346 0.066214956 0.053936956 -0.060999873 -515.41051 0 536400 -515.41051 -515.41051 0.0088098142 -0.0038739976 -0.026065079 0.056368519 -515.41051 0 536500 -515.41051 -515.41051 0.00072740485 0.001801855 0.0025271519 -0.0021467923 -515.41051 0 536600 -515.41051 -515.41051 -1.5205949e-07 -1.0318732e-07 -2.0699239e-07 -1.4599876e-07 -515.41051 0 536700 -515.41051 -515.41051 -7.9636389e-08 -1.1540538e-07 1.7259471e-07 -2.9609849e-07 -515.41051 0 536728 -515.41051 -515.41051 -1.2633407e-08 -1.3741938e-08 -1.8031366e-08 -6.1269166e-09 -515.41051 0 Loop time of 1.07015 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 = -515.406983168 -515.410509603 -515.410509603 Force two-norm initial, final = 1.04611 2.17211e-11 Force max component initial, final = 0.869393 1.42312e-11 Final line search alpha, max atom move = 1 1.42312e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88135 | 0.88135 | 0.88135 | 0.0 | 82.36 Neigh | 0.064949 | 0.064949 | 0.064949 | 0.0 | 6.07 Comm | 0.031596 | 0.031596 | 0.031596 | 0.0 | 2.95 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.10 Other | | 0.09105 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 Neighbor list builds = 122 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 : 536728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536728 -515.47113 -515.47113 -249.82237 515.01811 -247.54205 -1016.9432 -515.47113 0 536800 -515.47417 -515.47417 -27.99644 -41.586115 -100.00538 57.602178 -515.47417 0 536900 -515.47423 -515.47423 -2.5520532 -4.1043471 -0.2538137 -3.2979987 -515.47423 0 537000 -515.47423 -515.47423 0.55846433 -1.5304668 2.7904627 0.41539703 -515.47423 0 537100 -515.47423 -515.47423 -0.21182357 -0.41286068 -1.6372783e-05 -0.22259366 -515.47423 0 537200 -515.47423 -515.47423 -0.026018261 0.00038604465 -0.040347815 -0.038093011 -515.47423 0 537217 -515.47423 -515.47423 0.0063978878 0.011518678 0.0013980919 0.0062768932 -515.47423 0 Loop time of 0.562373 on 1 procs for 489 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 = -515.471134855 -515.474231919 -515.474231919 Force two-norm initial, final = 0.960533 1.29994e-05 Force max component initial, final = 0.80251 9.08601e-06 Final line search alpha, max atom move = 1 9.08601e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45929 | 0.45929 | 0.45929 | 0.0 | 81.67 Neigh | 0.039183 | 0.039183 | 0.039183 | 0.0 | 6.97 Comm | 0.016787 | 0.016787 | 0.016787 | 0.0 | 2.99 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.09 Other | | 0.04649 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20058 ave 20058 max 20058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20058 Ave neighs/atom = 172.914 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 : 537217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537217 -515.50679 -515.50679 -177.26161 432.45894 -181.40646 -782.83731 -515.50679 0 537300 -515.50863 -515.50863 -2.3809314 -40.4482 -23.97304 57.278446 -515.50863 0 537400 -515.50869 -515.50869 -20.414644 -27.438551 -28.001492 -5.8038873 -515.50869 0 537500 -515.5087 -515.5087 -13.859501 -2.8022631 -2.9619349 -35.814306 -515.5087 0 537600 -515.5087 -515.5087 3.6397093 0.76440115 0.25181622 9.9029105 -515.5087 0 537700 -515.5087 -515.5087 0.24960008 -0.39519836 0.37928439 0.76471423 -515.5087 0 537800 -515.5087 -515.5087 0.17143718 0.1430156 0.24556023 0.12573572 -515.5087 0 537900 -515.5087 -515.5087 0.031179655 0.0026777935 0.035947736 0.054913435 -515.5087 0 538000 -515.5087 -515.5087 -0.061729235 -0.3298183 -0.011950494 0.15658109 -515.5087 0 538100 -515.5087 -515.5087 -0.0019471626 -0.0023852991 -0.0019176626 -0.0015385263 -515.5087 0 538200 -515.5087 -515.5087 -0.00035493325 -0.00084512514 0.0012597859 -0.0014794605 -515.5087 0 538300 -515.5087 -515.5087 -7.574986e-06 -1.1978347e-05 -1.1389858e-05 6.4324786e-07 -515.5087 0 538327 -515.5087 -515.5087 -3.8008451e-06 -3.4385347e-06 -3.8420624e-06 -4.121938e-06 -515.5087 0 Loop time of 1.40727 on 1 procs for 1110 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 = -515.506790942 -515.508702894 -515.508702894 Force two-norm initial, final = 0.75018 5.25464e-09 Force max component initial, final = 0.617685 3.25282e-09 Final line search alpha, max atom move = 1 3.25282e-09 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0865 | 1.0865 | 1.0865 | 0.0 | 77.21 Neigh | 0.16208 | 0.16208 | 0.16208 | 0.0 | 11.52 Comm | 0.044643 | 0.044643 | 0.044643 | 0.0 | 3.17 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.02 Modify | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.08 Other | | 0.1126 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 303 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538327 -515.50271 -515.50271 72.158247 442.67746 -104.89879 -121.30393 -515.50271 0 538400 -515.5036 -515.5036 -16.059518 -28.709434 -21.992174 2.5230527 -515.5036 0 538500 -515.50363 -515.50363 -16.223572 -6.2690582 -6.1416053 -36.260052 -515.50363 0 538600 -515.50364 -515.50364 5.301632 8.2836456 8.3769566 -0.75570608 -515.50364 0 538700 -515.50365 -515.50365 -1.5605658 -1.4249727 -1.6585939 -1.5981307 -515.50365 0 538800 -515.50365 -515.50365 0.057640596 0.11231273 0.33878038 -0.27817133 -515.50365 0 538900 -515.50365 -515.50365 0.2763852 0.1926517 0.021586015 0.61491789 -515.50365 0 539000 -515.50365 -515.50365 -0.1360818 -0.062455679 -0.27416485 -0.071624858 -515.50365 0 539100 -515.50365 -515.50365 -4.4752234e-05 -5.8035744e-05 3.0640014e-05 -0.00010686097 -515.50365 0 539200 -515.50365 -515.50365 -3.6115211e-05 -7.2000162e-05 8.0222135e-05 -0.00011656761 -515.50365 0 539212 -515.50365 -515.50365 -1.785453e-06 -8.8375934e-07 1.648213e-06 -6.1208127e-06 -515.50365 0 Loop time of 1.13125 on 1 procs for 885 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 = -515.502712028 -515.503647801 -515.503647801 Force two-norm initial, final = 0.401318 9.63808e-09 Force max component initial, final = 0.349254 4.82955e-09 Final line search alpha, max atom move = 1 4.82955e-09 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87102 | 0.87102 | 0.87102 | 0.0 | 77.00 Neigh | 0.13198 | 0.13198 | 0.13198 | 0.0 | 11.67 Comm | 0.036492 | 0.036492 | 0.036492 | 0.0 | 3.23 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.08 Other | | 0.09063 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 Neighbor list builds = 246 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539212 -515.45261 -515.45261 432.60935 506.26979 -36.639004 828.19725 -515.45261 0 539300 -515.45551 -515.45551 -20.175894 -5.1536387 1.6822871 -57.056331 -515.45551 0 539400 -515.45555 -515.45555 -4.5996721 -4.8267628 -5.2296852 -3.7425685 -515.45555 0 539500 -515.45555 -515.45555 0.68352616 0.9917831 0.71606188 0.34273352 -515.45555 0 539600 -515.45555 -515.45555 1.2890068 1.2776594 0.84428196 1.745079 -515.45555 0 539700 -515.45555 -515.45555 -0.013553197 -0.01120602 -0.018073066 -0.011380505 -515.45555 0 539800 -515.45555 -515.45555 -0.0040237552 -0.0062226481 -0.0040102688 -0.0018383487 -515.45555 0 539900 -515.45555 -515.45555 -0.0012406507 -0.0019944477 0.0012645776 -0.0029920819 -515.45555 0 539992 -515.45555 -515.45555 -1.6834907e-05 -3.1583058e-05 -4.3618438e-05 2.4696776e-05 -515.45555 0 Loop time of 0.903529 on 1 procs for 780 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 = -515.452608459 -515.455553953 -515.455553953 Force two-norm initial, final = 0.818449 5.12195e-08 Force max component initial, final = 0.653436 3.44242e-08 Final line search alpha, max atom move = 1 3.44242e-08 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.751 | 0.751 | 0.751 | 0.0 | 83.12 Neigh | 0.048028 | 0.048028 | 0.048028 | 0.0 | 5.32 Comm | 0.0263 | 0.0263 | 0.0263 | 0.0 | 2.91 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.09 Other | | 0.07723 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20054 ave 20054 max 20054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20054 Ave neighs/atom = 172.879 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 : 539992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539992 -515.3652 -515.3652 616.1703 413.05961 -25.354331 1460.8056 -515.3652 0 540000 -515.37053 -515.37053 166.27278 -316.89073 774.68166 41.0274 -515.37053 0 540100 -515.37163 -515.37163 -6.0422178 -9.7337394 1.4716655 -9.8645794 -515.37163 0 540200 -515.37164 -515.37164 0.15372097 0.33182443 0.05172588 0.077612602 -515.37164 0 540300 -515.37164 -515.37164 0.066180797 0.080700177 0.01679504 0.10104717 -515.37164 0 540400 -515.37164 -515.37164 -4.5498469e-05 0.00084784363 0.0056445459 -0.0066288849 -515.37164 0 540413 -515.37164 -515.37164 -0.0012019238 0.0050672265 -0.016173602 0.0075006041 -515.37164 0 Loop time of 0.484107 on 1 procs for 421 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 = -515.365195973 -515.371637266 -515.371637266 Force two-norm initial, final = 1.27424 1.49625e-05 Force max component initial, final = 1.15281 1.2768e-05 Final line search alpha, max atom move = 1 1.2768e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40067 | 0.40067 | 0.40067 | 0.0 | 82.77 Neigh | 0.027101 | 0.027101 | 0.027101 | 0.0 | 5.60 Comm | 0.014188 | 0.014188 | 0.014188 | 0.0 | 2.93 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.09 Other | | 0.04162 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 Neighbor list builds = 53 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 : 540413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540413 -515.25269 -515.25269 580.18471 128.41832 -65.961828 1678.0976 -515.25269 0 540500 -515.26079 -515.26079 41.083939 29.20798 40.260758 53.78308 -515.26079 0 540600 -515.26082 -515.26082 11.757353 11.279876 13.963605 10.028578 -515.26082 0 540700 -515.26082 -515.26082 -1.0005051 -2.7642712 -2.9441784 2.7069341 -515.26082 0 540800 -515.26082 -515.26082 -0.004851907 0.011088035 -0.010419271 -0.015224485 -515.26082 0 540900 -515.26082 -515.26082 0.00059532773 0.0013473542 0.0013229047 -0.00088427567 -515.26082 0 541000 -515.26082 -515.26082 0.00010078781 0.0001287217 0.00010292476 7.0716959e-05 -515.26082 0 541100 -515.26082 -515.26082 7.6401187e-06 6.3759498e-06 7.7877716e-06 8.7566348e-06 -515.26082 0 541200 -515.26082 -515.26082 1.8334499e-09 1.8684547e-07 -2.5499746e-07 7.3652334e-08 -515.26082 0 541294 -515.26082 -515.26082 -2.0884174e-09 -2.5792659e-08 -1.5099178e-08 3.4626585e-08 -515.26082 0 Loop time of 1.01373 on 1 procs for 881 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 = -515.252687456 -515.260823746 -515.260823746 Force two-norm initial, final = 1.42092 3.89693e-11 Force max component initial, final = 1.32471 2.73321e-11 Final line search alpha, max atom move = 1 2.73321e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84359 | 0.84359 | 0.84359 | 0.0 | 83.22 Neigh | 0.051054 | 0.051054 | 0.051054 | 0.0 | 5.04 Comm | 0.029634 | 0.029634 | 0.029634 | 0.0 | 2.92 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.09 Other | | 0.08843 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 100 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 : 541294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541294 -515.12107 -515.12107 462.821 -230.21462 -116.07669 1734.7543 -515.12107 0 541300 -515.12785 -515.12785 15.768624 52.133852 28.941396 -33.769378 -515.12785 0 541400 -515.12964 -515.12964 8.6322701 24.666812 1.5450069 -0.31500866 -515.12964 0 541500 -515.12965 -515.12965 -2.0738086 -3.3028849 -2.966136 0.047594966 -515.12965 0 541600 -515.12965 -515.12965 -1.8571503 -0.64171911 -0.90767533 -4.0220564 -515.12965 0 541700 -515.12965 -515.12965 -1.0578837 -1.3885561 -1.6218449 -0.16324999 -515.12965 0 541800 -515.12965 -515.12965 -0.36721763 -0.45625092 0.060367905 -0.70576988 -515.12965 0 541900 -515.12965 -515.12965 -0.49863448 -0.63078506 -0.29247807 -0.5726403 -515.12965 0 542000 -515.12965 -515.12965 -0.88285456 -0.8206562 -0.73584989 -1.0920576 -515.12965 0 542100 -515.12965 -515.12965 0.0025306853 0.014339122 0.022385824 -0.02913289 -515.12965 0 542200 -515.12965 -515.12965 -2.3461802e-05 0.00047332922 -0.00041510184 -0.00012861279 -515.12965 0 542218 -515.12965 -515.12965 -8.5420165e-05 -0.00047443474 0.00021695936 1.214891e-06 -515.12965 0 Loop time of 1.06482 on 1 procs for 924 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 = -515.121070467 -515.129647233 -515.129647233 Force two-norm initial, final = 1.47983 4.20324e-07 Force max component initial, final = 1.36982 3.74791e-07 Final line search alpha, max atom move = 1 3.74791e-07 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89519 | 0.89519 | 0.89519 | 0.0 | 84.07 Neigh | 0.043551 | 0.043551 | 0.043551 | 0.0 | 4.09 Comm | 0.030608 | 0.030608 | 0.030608 | 0.0 | 2.87 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.09 Other | | 0.09427 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 88 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 : 542218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542218 -514.97784 -514.97784 319.78521 -580.32587 -177.62736 1717.3089 -514.97784 0 542300 -514.98606 -514.98606 4.6014457 7.8594134 2.2180369 3.7268868 -514.98606 0 542400 -514.98609 -514.98609 2.6842345 3.8526555 1.8612422 2.3388059 -514.98609 0 542500 -514.98609 -514.98609 -1.2462507 -0.97565897 -1.6210344 -1.1420586 -514.98609 0 542600 -514.98609 -514.98609 -0.00037837413 -0.00037496426 -0.0003543557 -0.00040580243 -514.98609 0 542700 -514.98609 -514.98609 -6.5887804e-08 -7.4485515e-08 -3.9651134e-08 -8.3526764e-08 -514.98609 0 542790 -514.98609 -514.98609 -1.3179123e-09 -8.5015702e-10 4.2620418e-09 -7.3656218e-09 -514.98609 0 Loop time of 0.648638 on 1 procs for 572 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 = -514.977835009 -514.986086196 -514.986086196 Force two-norm initial, final = 1.52746 1.21618e-11 Force max component initial, final = 1.35635 5.81602e-12 Final line search alpha, max atom move = 1 5.81602e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5374 | 0.5374 | 0.5374 | 0.0 | 82.85 Neigh | 0.035363 | 0.035363 | 0.035363 | 0.0 | 5.45 Comm | 0.0194 | 0.0194 | 0.0194 | 0.0 | 2.99 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.10 Other | | 0.05571 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 542790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542790 -514.8318 -514.8318 165.89114 -837.84024 -261.79519 1597.3089 -514.8318 0 542800 -514.83811 -514.83811 -121.0898 -32.391492 -47.744349 -283.13357 -514.83811 0 542900 -514.83887 -514.83887 -14.18445 -16.265839 -25.228748 -1.0587639 -514.83887 0 543000 -514.83888 -514.83888 -0.2867824 0.57997956 -0.90754733 -0.53277942 -514.83888 0 543100 -514.83888 -514.83888 -0.6265465 -0.62038159 -1.1318781 -0.12737976 -514.83888 0 543200 -514.83888 -514.83888 0.001933703 0.006870243 -0.0010687899 -3.4400939e-07 -514.83888 0 543211 -514.83888 -514.83888 0.00017770675 0.00013646832 0.0020216322 -0.0016249803 -514.83888 0 Loop time of 0.527893 on 1 procs for 421 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 = -514.83180198 -514.838884318 -514.838884318 Force two-norm initial, final = 1.51727 3.15053e-06 Force max component initial, final = 1.26179 1.59709e-06 Final line search alpha, max atom move = 1 1.59709e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42849 | 0.42849 | 0.42849 | 0.0 | 81.17 Neigh | 0.037117 | 0.037117 | 0.037117 | 0.0 | 7.03 Comm | 0.01606 | 0.01606 | 0.01606 | 0.0 | 3.04 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.08 Other | | 0.04567 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 543211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543211 -514.69061 -514.69061 97.162138 -856.24114 -326.14028 1473.8678 -514.69061 0 543300 -514.69656 -514.69656 9.1426523 80.978351 -12.882441 -40.667953 -514.69656 0 543400 -514.69658 -514.69658 0.83736498 1.5190717 -0.40768091 1.4007042 -514.69658 0 543500 -514.69658 -514.69658 -0.028362987 -0.014399272 -0.069858931 -0.00083075798 -514.69658 0 543600 -514.69658 -514.69658 0.0012763324 0.0011951208 0.0012582001 0.0013756764 -514.69658 0 543700 -514.69658 -514.69658 -3.3162722e-08 -1.2475683e-07 6.5127892e-09 1.8755871e-08 -514.69658 0 543785 -514.69658 -514.69658 -2.3198497e-08 -3.0434445e-08 8.5229099e-10 -4.0013336e-08 -514.69658 0 Loop time of 0.675409 on 1 procs for 574 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 = -514.690610469 -514.696580974 -514.696580974 Force two-norm initial, final = 1.44027 5.14962e-11 Force max component initial, final = 1.16439 3.16019e-11 Final line search alpha, max atom move = 1 3.16019e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55717 | 0.55717 | 0.55717 | 0.0 | 82.49 Neigh | 0.039901 | 0.039901 | 0.039901 | 0.0 | 5.91 Comm | 0.020062 | 0.020062 | 0.020062 | 0.0 | 2.97 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.09 Other | | 0.05753 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 80 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 : 543785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543785 -514.64029 -514.64029 183.99701 -20.845613 -278.96769 851.80433 -514.64029 0 543800 -514.64169 -514.64169 9.5046448 12.454038 10.924147 5.1357493 -514.64169 0 543900 -514.64188 -514.64188 -2.160917 -1.056406 -2.1237802 -3.3025649 -514.64188 0 544000 -514.64189 -514.64189 0.76888169 0.28489635 0.68037166 1.3413771 -514.64189 0 544100 -514.64189 -514.64189 0.0099636456 0.017911992 -0.020888002 0.032866946 -514.64189 0 544200 -514.64189 -514.64189 -0.04730911 -0.035331361 -0.054719192 -0.051876777 -514.64189 0 544256 -514.64189 -514.64189 -6.0534927e-05 -0.0003479952 -0.00033208971 0.00049848012 -514.64189 0 Loop time of 0.534637 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 = -514.640291905 -514.641886579 -514.641886579 Force two-norm initial, final = 0.74039 1.14735e-06 Force max component initial, final = 0.672995 3.93805e-07 Final line search alpha, max atom move = 1 3.93805e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4475 | 0.4475 | 0.4475 | 0.0 | 83.70 Neigh | 0.02536 | 0.02536 | 0.02536 | 0.0 | 4.74 Comm | 0.015391 | 0.015391 | 0.015391 | 0.0 | 2.88 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.09 Other | | 0.0458 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 544256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544256 -514.50643 -514.50643 194.99798 -635.22606 -284.68082 1504.9008 -514.50643 0 544300 -514.51191 -514.51191 -125.29035 -152.29809 -46.665579 -176.90739 -514.51191 0 544400 -514.51214 -514.51214 9.7030269 9.8971533 15.279743 3.9321844 -514.51214 0 544500 -514.51214 -514.51214 -3.232615 -4.2035323 -2.5451183 -2.9491945 -514.51214 0 544600 -514.51214 -514.51214 0.17576777 0.1186079 0.059943773 0.34875162 -514.51214 0 544700 -514.51214 -514.51214 -5.0912266e-05 0.001596765 -0.001846721 9.7219146e-05 -514.51214 0 544800 -514.51214 -514.51214 -1.1326652e-05 -1.1994474e-05 -1.1022041e-05 -1.096344e-05 -514.51214 0 544900 -514.51214 -514.51214 -2.2429331e-09 2.4789875e-08 4.2542382e-09 -3.5772913e-08 -514.51214 0 544933 -514.51214 -514.51214 -1.2793428e-08 -1.9570367e-08 1.4331953e-08 -3.3141871e-08 -514.51214 0 Loop time of 0.79016 on 1 procs for 677 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 = -514.506426394 -514.512143875 -514.512143875 Force two-norm initial, final = 1.3791 3.26972e-11 Force max component initial, final = 1.18913 2.61819e-11 Final line search alpha, max atom move = 1 2.61819e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65043 | 0.65043 | 0.65043 | 0.0 | 82.32 Neigh | 0.048639 | 0.048639 | 0.048639 | 0.0 | 6.16 Comm | 0.023325 | 0.023325 | 0.023325 | 0.0 | 2.95 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.08 Other | | 0.06699 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 Neighbor list builds = 100 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 : 544933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544933 -514.39763 -514.39763 286.4715 -322.43576 -230.43197 1412.2822 -514.39763 0 545000 -514.40255 -514.40255 -5.9773379 -14.981451 -5.2610323 2.3104697 -514.40255 0 545100 -514.40262 -514.40262 0.56480326 0.64470485 -1.165709 2.2154139 -514.40262 0 545200 -514.40262 -514.40262 -0.17838629 -0.26024312 -0.33567778 0.06076202 -514.40262 0 545300 -514.40262 -514.40262 -0.033411263 -0.034229865 -0.065916668 -8.7257732e-05 -514.40262 0 545363 -514.40262 -514.40262 0.0064888258 0.0059798199 0.0069087394 0.0065779183 -514.40262 0 Loop time of 0.516237 on 1 procs for 430 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 = -514.397628227 -514.402622982 -514.402622982 Force two-norm initial, final = 1.2261 1.12083e-05 Force max component initial, final = 1.1161 5.46117e-06 Final line search alpha, max atom move = 1 5.46117e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4216 | 0.4216 | 0.4216 | 0.0 | 81.67 Neigh | 0.035348 | 0.035348 | 0.035348 | 0.0 | 6.85 Comm | 0.015231 | 0.015231 | 0.015231 | 0.0 | 2.95 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.09 Other | | 0.04352 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 545363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545363 -514.31409 -514.31409 329.09394 -90.768892 -168.87539 1246.9261 -514.31409 0 545400 -514.31789 -514.31789 -5.9213819 32.780314 -58.691997 8.1475372 -514.31789 0 545500 -514.31802 -514.31802 0.098972401 0.22575759 0.05215169 0.01900792 -514.31802 0 545600 -514.31803 -514.31803 0.054426673 0.23963756 0.086627842 -0.16298538 -514.31803 0 545700 -514.31803 -514.31803 0.020926149 0.082550422 -0.0082017781 -0.011570198 -514.31803 0 545800 -514.31803 -514.31803 -5.6594601e-06 -9.3723444e-05 -5.1636813e-05 0.00012838188 -514.31803 0 545847 -514.31803 -514.31803 -1.4421116e-05 0.00027755096 -0.0001720555 -0.00014875881 -514.31803 0 Loop time of 0.559424 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 = -514.314087928 -514.318025861 -514.318025861 Force two-norm initial, final = 1.05756 2.84777e-07 Force max component initial, final = 0.985618 2.19435e-07 Final line search alpha, max atom move = 1 2.19435e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46491 | 0.46491 | 0.46491 | 0.0 | 83.11 Neigh | 0.029827 | 0.029827 | 0.029827 | 0.0 | 5.33 Comm | 0.016291 | 0.016291 | 0.016291 | 0.0 | 2.91 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.09 Other | | 0.04781 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 545847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545847 -514.25709 -514.25709 255.70397 -48.142802 -141.01065 956.26536 -514.25709 0 545900 -514.25939 -514.25939 -1.480143 9.4964415 1.1280506 -15.064921 -514.25939 0 546000 -514.25943 -514.25943 1.2712173 1.4538164 1.6861316 0.67370391 -514.25943 0 546100 -514.25943 -514.25943 -0.10118682 -0.27605987 0.010561913 -0.038062519 -514.25943 0 546200 -514.25943 -514.25943 0.038160626 0.50402932 0.67765546 -1.0672029 -514.25943 0 546300 -514.25943 -514.25943 -0.0015474453 -0.0035286328 -0.00036562184 -0.00074808119 -514.25943 0 546400 -514.25943 -514.25943 0.00048905171 0.00039161328 0.00035163567 0.00072390617 -514.25943 0 546500 -514.25943 -514.25943 1.6932515e-07 5.2999016e-07 1.0161173e-06 -1.038132e-06 -514.25943 0 546594 -514.25943 -514.25943 1.0864111e-08 -2.4414129e-08 1.6769799e-08 4.0236662e-08 -514.25943 0 Loop time of 0.850566 on 1 procs for 747 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 = -514.257090022 -514.259428141 -514.259428141 Force two-norm initial, final = 0.811427 5.20492e-11 Force max component initial, final = 0.75604 3.18108e-11 Final line search alpha, max atom move = 1 3.18108e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72051 | 0.72051 | 0.72051 | 0.0 | 84.71 Neigh | 0.03116 | 0.03116 | 0.03116 | 0.0 | 3.66 Comm | 0.024126 | 0.024126 | 0.024126 | 0.0 | 2.84 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.09 Other | | 0.07385 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 546594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546594 -514.22245 -514.22245 103.55003 -138.53045 -123.80799 572.98853 -514.22245 0 546600 -514.22308 -514.22308 -43.797713 -56.854773 -55.856346 -18.682022 -514.22308 0 546700 -514.22327 -514.22327 2.0284576 2.5972732 2.431198 1.0569018 -514.22327 0 546800 -514.22327 -514.22327 -3.1323295 -3.1788093 -3.1774517 -3.0407277 -514.22327 0 546900 -514.22327 -514.22327 -0.39513683 -0.40554835 -0.39314397 -0.38671815 -514.22327 0 547000 -514.22327 -514.22327 0.0037511783 -0.0047929365 -0.0061317671 0.022178239 -514.22327 0 547100 -514.22327 -514.22327 -0.0060988902 -0.0047728986 -0.0054344354 -0.0080893365 -514.22327 0 547200 -514.22327 -514.22327 -4.4352196e-05 -0.00013601489 -0.00014168252 0.00014464082 -514.22327 0 547300 -514.22327 -514.22327 -1.0880508e-05 -1.1034443e-05 -1.0220345e-05 -1.1386737e-05 -514.22327 0 547387 -514.22327 -514.22327 -1.7187017e-07 -2.1642808e-07 -2.1403701e-07 -8.5145434e-08 -514.22327 0 Loop time of 0.934888 on 1 procs for 793 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 = -514.222445262 -514.223272836 -514.223272836 Force two-norm initial, final = 0.502972 2.51724e-10 Force max component initial, final = 0.453092 1.71158e-10 Final line search alpha, max atom move = 1 1.71158e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78128 | 0.78128 | 0.78128 | 0.0 | 83.57 Neigh | 0.044852 | 0.044852 | 0.044852 | 0.0 | 4.80 Comm | 0.026965 | 0.026965 | 0.026965 | 0.0 | 2.88 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.09 Other | | 0.08078 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 Neighbor list builds = 78 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 : 547387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547387 -514.2057 -514.2057 42.23276 -119.17127 -65.392939 311.26248 -514.2057 0 547400 -514.20588 -514.20588 -36.073127 -38.066475 -67.811967 -2.3409405 -514.20588 0 547500 -514.20591 -514.20591 -0.10467358 0.11422868 -0.14339562 -0.28485379 -514.20591 0 547600 -514.20591 -514.20591 0.088495815 0.81846902 0.85378408 -1.4067657 -514.20591 0 547700 -514.20591 -514.20591 0.012916771 -0.040245932 -0.018830891 0.097827136 -514.20591 0 547800 -514.20591 -514.20591 0.00063417621 0.0045385956 -0.0083238794 0.0056878125 -514.20591 0 547900 -514.20591 -514.20591 0.0016238855 0.0013424972 0.0019011043 0.0016280551 -514.20591 0 548000 -514.20591 -514.20591 9.7260747e-07 3.6345072e-06 -6.9307887e-07 -2.3605909e-08 -514.20591 0 548100 -514.20591 -514.20591 -6.6691493e-07 -3.632434e-07 -9.9138471e-07 -6.4611669e-07 -514.20591 0 548114 -514.20591 -514.20591 4.5697696e-08 1.216783e-07 -9.9558991e-08 1.1497378e-07 -514.20591 0 Loop time of 0.802184 on 1 procs for 727 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 = -514.205696184 -514.205908982 -514.205908982 Force two-norm initial, final = 0.279844 1.62646e-10 Force max component initial, final = 0.246149 9.62302e-11 Final line search alpha, max atom move = 1 9.62302e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69127 | 0.69127 | 0.69127 | 0.0 | 86.17 Neigh | 0.016521 | 0.016521 | 0.016521 | 0.0 | 2.06 Comm | 0.022342 | 0.022342 | 0.022342 | 0.0 | 2.79 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.09 Other | | 0.07115 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 548114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548114 -514.20592 -514.20592 63.840067 34.819801 30.595038 126.10536 -514.20592 0 548200 -514.20596 -514.20596 0.24147202 1.2400563 0.063463269 -0.57910351 -514.20596 0 548300 -514.20596 -514.20596 -0.18934391 -0.43704906 0.71885638 -0.84983904 -514.20596 0 548371 -514.20596 -514.20596 0.02760308 0.047634835 0.019826612 0.015347792 -514.20596 0 Loop time of 0.281301 on 1 procs for 257 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 = -514.205915456 -514.205960066 -514.205960066 Force two-norm initial, final = 0.111919 5.25862e-05 Force max component initial, final = 0.0997279 3.76722e-05 Final line search alpha, max atom move = 1 3.76722e-05 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24326 | 0.24326 | 0.24326 | 0.0 | 86.48 Neigh | 0.0057046 | 0.0057046 | 0.0057046 | 0.0 | 2.03 Comm | 0.0076747 | 0.0076747 | 0.0076747 | 0.0 | 2.73 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.01 Modify | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.09 Other | | 0.02437 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 Neighbor list builds = 14 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 : 548371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548371 -514.22382 -514.22382 55.347973 162.64873 114.45628 -111.06109 -514.22382 0 548400 -514.22396 -514.22396 -0.39696548 -3.0182475 -2.5123594 4.3397104 -514.22396 0 548500 -514.22397 -514.22397 -4.5825346 -4.7581263 -4.3213512 -4.6681263 -514.22397 0 548600 -514.22397 -514.22397 1.2267466 -1.1840591 0.52684073 4.3374581 -514.22397 0 548700 -514.22397 -514.22397 -1.4235195 -1.1449249 -1.4256048 -1.7000289 -514.22397 0 548800 -514.22397 -514.22397 0.086544742 1.126323 -0.29576922 -0.57091951 -514.22397 0 548900 -514.22397 -514.22397 0.020353925 -0.028063692 -0.0043277633 0.093453229 -514.22397 0 549000 -514.22397 -514.22397 -0.058876373 0.072234625 -0.087449757 -0.16141399 -514.22397 0 549100 -514.22397 -514.22397 0.00061224744 0.004575409 0.0034976722 -0.0062363388 -514.22397 0 549200 -514.22397 -514.22397 9.3990321e-07 1.3584508e-05 1.0637477e-05 -2.1402275e-05 -514.22397 0 549300 -514.22397 -514.22397 4.8803486e-08 7.968287e-08 1.1110469e-07 -4.4377102e-08 -514.22397 0 549303 -514.22397 -514.22397 3.0916214e-08 3.1352241e-08 3.9864257e-08 2.1532143e-08 -514.22397 0 Loop time of 1.01296 on 1 procs for 932 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 = -514.223817335 -514.223967842 -514.223967842 Force two-norm initial, final = 0.194158 5.53117e-11 Force max component initial, final = 0.128632 3.1527e-11 Final line search alpha, max atom move = 1 3.1527e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88443 | 0.88443 | 0.88443 | 0.0 | 87.31 Neigh | 0.010313 | 0.010313 | 0.010313 | 0.0 | 1.02 Comm | 0.027401 | 0.027401 | 0.027401 | 0.0 | 2.71 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.09 Other | | 0.08967 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 549303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549303 -514.26121 -514.26121 -64.128328 135.56935 143.70856 -471.6629 -514.26121 0 549400 -514.26206 -514.26206 2.6269474 6.6222722 0.57793401 0.68063604 -514.26206 0 549500 -514.26207 -514.26207 0.57480807 0.8485101 0.53004726 0.34586683 -514.26207 0 549600 -514.26207 -514.26207 0.80926828 0.28800034 0.99982767 1.1399768 -514.26207 0 549700 -514.26207 -514.26207 -1.025354 -0.21847497 -1.0647856 -1.7928015 -514.26207 0 549800 -514.26207 -514.26207 -0.0006240544 -0.011497547 -0.0070720178 0.016697401 -514.26207 0 549900 -514.26207 -514.26207 -5.8893442e-06 0.00016062983 -9.1943096e-05 -8.6354764e-05 -514.26207 0 549946 -514.26207 -514.26207 -8.9971322e-05 7.6453032e-05 -0.00027663517 -6.9731831e-05 -514.26207 0 Loop time of 0.714801 on 1 procs for 643 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 = -514.261208028 -514.262070963 -514.262070963 Force two-norm initial, final = 0.433622 2.34757e-07 Force max component initial, final = 0.373025 2.18761e-07 Final line search alpha, max atom move = 1 2.18761e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60552 | 0.60552 | 0.60552 | 0.0 | 84.71 Neigh | 0.02679 | 0.02679 | 0.02679 | 0.0 | 3.75 Comm | 0.020461 | 0.020461 | 0.020461 | 0.0 | 2.86 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.09 Other | | 0.06124 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 549946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549946 -514.32157 -514.32157 -237.72578 36.219562 138.6849 -888.08181 -514.32157 0 550000 -514.32397 -514.32397 33.679713 27.939627 66.028829 7.0706822 -514.32397 0 550100 -514.32402 -514.32402 -12.063494 -17.296664 -16.106824 -2.7869941 -514.32402 0 550200 -514.32402 -514.32402 -15.50509 -14.061558 -13.841682 -18.612029 -514.32402 0 550300 -514.32403 -514.32403 -4.4937757 -7.7027032 -7.8744301 2.0958064 -514.32403 0 550400 -514.32403 -514.32403 -0.028953818 0.030186726 -0.033579064 -0.083469116 -514.32403 0 550500 -514.32403 -514.32403 0.0012543827 0.0012394269 0.0011334855 0.0013902356 -514.32403 0 550600 -514.32403 -514.32403 -3.3446932e-05 -0.00016296102 -4.0863213e-06 6.6706545e-05 -514.32403 0 550606 -514.32403 -514.32403 1.8645171e-05 2.7301102e-05 -0.00015107427 0.00017970869 -514.32403 0 Loop time of 0.873264 on 1 procs for 660 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 = -514.321570243 -514.324031673 -514.324031673 Force two-norm initial, final = 0.756301 1.93468e-07 Force max component initial, final = 0.702311 1.4212e-07 Final line search alpha, max atom move = 1 1.4212e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65236 | 0.65236 | 0.65236 | 0.0 | 74.70 Neigh | 0.12449 | 0.12449 | 0.12449 | 0.0 | 14.26 Comm | 0.028681 | 0.028681 | 0.028681 | 0.0 | 3.28 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.08 Other | | 0.06692 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 238 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550606 -514.40835 -514.40835 -347.0209 53.330774 149.99603 -1244.3895 -514.40835 0 550700 -514.41248 -514.41248 -15.848826 -24.50439 -38.5967 15.554613 -514.41248 0 550800 -514.41252 -514.41252 2.5080046 5.1377823 5.1872793 -2.801048 -514.41252 0 550900 -514.41252 -514.41252 -0.47638347 -3.4164139 -3.5584659 5.5457294 -514.41252 0 551000 -514.41252 -514.41252 -0.45310153 -1.0377195 -0.70695902 0.38537397 -514.41252 0 551100 -514.41252 -514.41252 -0.024895247 0.14788795 -0.074178813 -0.14839488 -514.41252 0 551200 -514.41252 -514.41252 -0.010567472 -0.083254791 -0.023912465 0.07546484 -514.41252 0 551300 -514.41252 -514.41252 -0.0066624444 0.0018498471 -0.003306326 -0.018530854 -514.41252 0 551302 -514.41252 -514.41252 -0.0043034295 0.0059223406 -0.033423588 0.014590959 -514.41252 0 Loop time of 0.842319 on 1 procs for 696 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 = -514.408349046 -514.412522851 -514.412522851 Force two-norm initial, final = 1.04669 3.05867e-05 Force max component initial, final = 0.983897 2.64189e-05 Final line search alpha, max atom move = 1 2.64189e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66651 | 0.66651 | 0.66651 | 0.0 | 79.13 Neigh | 0.081604 | 0.081604 | 0.081604 | 0.0 | 9.69 Comm | 0.025954 | 0.025954 | 0.025954 | 0.0 | 3.08 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.08 Other | | 0.06743 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 166 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551302 -514.52029 -514.52029 -292.15479 299.97927 217.52009 -1393.9637 -514.52029 0 551400 -514.52537 -514.52537 10.149571 29.414771 -3.0742767 4.1082171 -514.52537 0 551500 -514.52541 -514.52541 -3.3371762 -3.1187711 -1.3605476 -5.5322098 -514.52541 0 551600 -514.52542 -514.52542 1.0334973 4.310857 2.1133661 -3.3237312 -514.52542 0 551700 -514.52542 -514.52542 1.1288739 0.7828013 2.241643 0.36217724 -514.52542 0 551782 -514.52542 -514.52542 -0.024188315 -0.01310237 -0.032644407 -0.026818169 -514.52542 0 Loop time of 0.619401 on 1 procs for 480 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 = -514.520288766 -514.525415482 -514.525415482 Force two-norm initial, final = 1.20023 3.98827e-05 Force max component initial, final = 1.10187 2.57976e-05 Final line search alpha, max atom move = 1 2.57976e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49415 | 0.49415 | 0.49415 | 0.0 | 79.78 Neigh | 0.053944 | 0.053944 | 0.053944 | 0.0 | 8.71 Comm | 0.018663 | 0.018663 | 0.018663 | 0.0 | 3.01 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.08 Other | | 0.05205 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 551782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551782 -514.65125 -514.65125 -184.31659 622.01905 283.30819 -1458.277 -514.65125 0 551800 -514.65625 -514.65625 -7.7737829 147.90772 -5.6203099 -165.60876 -514.65625 0 551900 -514.65692 -514.65692 -15.960594 -16.406644 -73.114701 41.639562 -514.65692 0 552000 -514.65694 -514.65694 1.0472803 2.8687921 4.768862 -4.4958131 -514.65694 0 552100 -514.65694 -514.65694 -0.36234978 -0.497189 1.4614066 -2.0512669 -514.65694 0 552200 -514.65694 -514.65694 0.2741654 0.41023222 0.28201194 0.13025204 -514.65694 0 552300 -514.65694 -514.65694 0.026704443 0.035682661 0.074065043 -0.029634376 -514.65694 0 552400 -514.65694 -514.65694 0.0024284142 0.0062770154 -0.0020646126 0.0030728397 -514.65694 0 552500 -514.65694 -514.65694 -0.00026908773 -0.0017743308 -0.010915238 0.011882306 -514.65694 0 552600 -514.65694 -514.65694 4.2946144e-06 4.1576903e-06 4.2875673e-06 4.4385856e-06 -514.65694 0 552636 -514.65694 -514.65694 -8.300261e-09 -9.7928474e-08 -5.2982375e-08 1.2601007e-07 -514.65694 0 Loop time of 0.987721 on 1 procs for 854 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 = -514.651247892 -514.656942347 -514.656942347 Force two-norm initial, final = 1.33338 1.35376e-10 Force max component initial, final = 1.15246 9.96083e-11 Final line search alpha, max atom move = 1 9.96083e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82237 | 0.82237 | 0.82237 | 0.0 | 83.26 Neigh | 0.052333 | 0.052333 | 0.052333 | 0.0 | 5.30 Comm | 0.028456 | 0.028456 | 0.028456 | 0.0 | 2.88 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.08 Other | | 0.08354 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 106 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 : 552636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552636 -514.79545 -514.79545 -179.55758 785.25954 274.17947 -1598.1118 -514.79545 0 552700 -514.80227 -514.80227 110.03446 164.86589 27.16017 138.07731 -514.80227 0 552800 -514.80239 -514.80239 -0.34457443 0.49181695 3.8935202 -5.4190604 -514.80239 0 552900 -514.8024 -514.8024 0.79099207 0.74426455 0.13435754 1.4943541 -514.8024 0 553000 -514.8024 -514.8024 -0.11034138 -0.093121929 -0.13324894 -0.10465329 -514.8024 0 553100 -514.8024 -514.8024 0.0047160291 -7.5483163e-05 -0.0082365922 0.022460163 -514.8024 0 553191 -514.8024 -514.8024 -4.628157e-05 -6.7008136e-05 -1.7246065e-05 -5.4590511e-05 -514.8024 0 Loop time of 0.677991 on 1 procs for 555 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 = -514.795447285 -514.802396113 -514.802396113 Force two-norm initial, final = 1.48767 7.06902e-08 Force max component initial, final = 1.26279 5.29248e-08 Final line search alpha, max atom move = 1 5.29248e-08 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54579 | 0.54579 | 0.54579 | 0.0 | 80.50 Neigh | 0.054907 | 0.054907 | 0.054907 | 0.0 | 8.10 Comm | 0.020429 | 0.020429 | 0.020429 | 0.0 | 3.01 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.08 Other | | 0.05617 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 553191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553191 -514.94878 -514.94878 -299.86028 713.59119 184.37911 -1797.5511 -514.94878 0 553200 -514.95577 -514.95577 -179.69939 540.689 -630.98348 -448.80368 -514.95577 0 553300 -514.95761 -514.95761 23.651255 86.494273 5.5680397 -21.108547 -514.95761 0 553400 -514.95763 -514.95763 -6.9725828 -4.651943 -2.9763201 -13.289485 -514.95763 0 553500 -514.95763 -514.95763 -0.72733813 -0.89423122 -1.4000594 0.11227626 -514.95763 0 553600 -514.95763 -514.95763 -0.34255914 -0.41135084 -1.2702128 0.65388618 -514.95763 0 553700 -514.95763 -514.95763 0.033196957 0.014721042 0.043439573 0.041430257 -514.95763 0 553800 -514.95763 -514.95763 0.0029495516 0.010036556 -0.0021242022 0.00093630085 -514.95763 0 553900 -514.95763 -514.95763 -3.5992178e-05 -0.0031518372 0.0013444903 0.0016993703 -514.95763 0 553997 -514.95763 -514.95763 3.8171792e-06 5.1139544e-06 5.1970354e-06 1.1405478e-06 -514.95763 0 Loop time of 0.924549 on 1 procs for 806 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 = -514.948777697 -514.957626944 -514.957626944 Force two-norm initial, final = 1.60763 5.84411e-09 Force max component initial, final = 1.42019 4.10537e-09 Final line search alpha, max atom move = 1 4.10537e-09 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76963 | 0.76963 | 0.76963 | 0.0 | 83.24 Neigh | 0.04807 | 0.04807 | 0.04807 | 0.0 | 5.20 Comm | 0.026943 | 0.026943 | 0.026943 | 0.0 | 2.91 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.09 Other | | 0.07889 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 553997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553997 -515.10656 -515.10656 -479.56366 467.14184 79.00242 -1984.8352 -515.10656 0 554000 -515.11026 -515.11026 688.31056 -1434.3342 930.08504 2569.1808 -515.11026 0 554100 -515.11701 -515.11701 -9.7347763 3.3450021 -6.7491483 -25.800183 -515.11701 0 554200 -515.11703 -515.11703 0.23337172 -0.34611359 0.60571247 0.44051628 -515.11703 0 554300 -515.11703 -515.11703 0.80074451 1.1511529 1.0888069 0.1622737 -515.11703 0 554400 -515.11703 -515.11703 -0.05619532 0.091927303 -0.47483217 0.21431891 -515.11703 0 554500 -515.11703 -515.11703 -0.0001421172 0.00093974816 0.0006938339 -0.0020599337 -515.11703 0 554600 -515.11703 -515.11703 6.5044971e-06 -5.8515632e-06 -3.0117857e-06 2.837684e-05 -515.11703 0 554700 -515.11703 -515.11703 -5.0282477e-09 -1.5171406e-07 -5.5429316e-07 6.9092248e-07 -515.11703 0 554799 -515.11703 -515.11703 -2.1280291e-07 -1.6821951e-07 -3.3421003e-07 -1.3597921e-07 -515.11703 0 Loop time of 0.887714 on 1 procs for 802 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 = -515.106557258 -515.11703326 -515.11703326 Force two-norm initial, final = 1.69218 3.15398e-10 Force max component initial, final = 1.56785 2.63936e-10 Final line search alpha, max atom move = 1 2.63936e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74562 | 0.74562 | 0.74562 | 0.0 | 83.99 Neigh | 0.04129 | 0.04129 | 0.04129 | 0.0 | 4.65 Comm | 0.025133 | 0.025133 | 0.025133 | 0.0 | 2.83 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.09 Other | | 0.07471 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 554799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554799 -515.26146 -515.26146 -621.93235 166.69255 10.842617 -2043.3322 -515.26146 0 554800 -515.26203 -515.26203 456.9819 624.77626 552.52875 193.64069 -515.26203 0 554900 -515.27231 -515.27231 26.527371 32.222612 113.73279 -66.37329 -515.27231 0 555000 -515.27238 -515.27238 -20.528509 -35.325673 -29.467398 3.2075433 -515.27238 0 555100 -515.2724 -515.2724 -6.5801781 -10.030698 -11.002639 1.2928029 -515.2724 0 555200 -515.2724 -515.2724 0.99044305 1.0457523 0.93832646 0.9872504 -515.2724 0 555300 -515.2724 -515.2724 0.17194836 1.0636006 -0.27716758 -0.27058793 -515.2724 0 555400 -515.2724 -515.2724 0.013179323 0.051330363 0.14890275 -0.16069514 -515.2724 0 555500 -515.2724 -515.2724 -0.012504639 -0.042579579 -0.020387343 0.025453006 -515.2724 0 555600 -515.2724 -515.2724 -8.7506433e-07 -0.0001893942 0.00018515325 1.615762e-06 -515.2724 0 555603 -515.2724 -515.2724 0.00012144509 0.00020534812 0.00019845334 -3.9466203e-05 -515.2724 0 Loop time of 1.05774 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 = -515.261464411 -515.272402471 -515.272402471 Force two-norm initial, final = 1.70238 2.47045e-07 Force max component initial, final = 1.61361 1.62073e-07 Final line search alpha, max atom move = 1 1.62073e-07 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7817 | 0.7817 | 0.7817 | 0.0 | 73.90 Neigh | 0.16022 | 0.16022 | 0.16022 | 0.0 | 15.15 Comm | 0.034851 | 0.034851 | 0.034851 | 0.0 | 3.29 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.08 Other | | 0.07997 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 Neighbor list builds = 319 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555603 -515.40391 -515.40391 -720.1343 -134.42128 -42.636781 -1983.3449 -515.40391 0 555700 -515.41433 -515.41433 26.02216 -7.3712934 36.274178 49.163595 -515.41433 0 555800 -515.41437 -515.41437 3.9896385 0.55867447 6.6354723 4.7747689 -515.41437 0 555900 -515.41438 -515.41438 -2.5758862 -3.5075226 -4.3934109 0.17327486 -515.41438 0 556000 -515.41438 -515.41438 0.37557281 0.27473396 0.60323722 0.24874727 -515.41438 0 556100 -515.41438 -515.41438 0.16383985 -0.10433622 0.16156734 0.43428843 -515.41438 0 556200 -515.41438 -515.41438 0.13672922 0.19055784 0.11474114 0.10488868 -515.41438 0 556300 -515.41438 -515.41438 0.071918376 0.037686262 0.040357512 0.13771135 -515.41438 0 556400 -515.41438 -515.41438 -0.025434418 -0.010590812 -0.028333601 -0.03737884 -515.41438 0 556500 -515.41438 -515.41438 0.000272244 0.00034893512 0.00027979691 0.00018799998 -515.41438 0 556571 -515.41438 -515.41438 3.5719475e-06 -4.5709318e-08 7.8542434e-06 2.9073085e-06 -515.41438 0 Loop time of 1.10548 on 1 procs for 968 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 = -515.403911774 -515.414377235 -515.414377235 Force two-norm initial, final = 1.6516 6.85648e-09 Force max component initial, final = 1.56572 6.19819e-09 Final line search alpha, max atom move = 1 6.19819e-09 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92662 | 0.92662 | 0.92662 | 0.0 | 83.82 Neigh | 0.052128 | 0.052128 | 0.052128 | 0.0 | 4.72 Comm | 0.031672 | 0.031672 | 0.031672 | 0.0 | 2.87 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.08 Other | | 0.09392 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 108 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 : 556571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556571 -515.52427 -515.52427 -741.47308 -376.87005 -76.083447 -1771.4657 -515.52427 0 556600 -515.53258 -515.53258 -15.933521 29.78135 5.9700124 -83.551926 -515.53258 0 556700 -515.53292 -515.53292 2.1963539 -11.300002 -7.9049974 25.794061 -515.53292 0 556800 -515.53295 -515.53295 -23.288419 -23.619183 -24.035974 -22.2101 -515.53295 0 556900 -515.53296 -515.53296 4.7623161 9.1974973 9.7008544 -4.6114032 -515.53296 0 557000 -515.53296 -515.53296 -4.0580684 4.297369 -4.2025896 -12.268985 -515.53296 0 557100 -515.53296 -515.53296 -2.5900404 -4.6478116 -4.6675423 1.5452326 -515.53296 0 557200 -515.53296 -515.53296 -0.39997641 -0.94575317 0.090274565 -0.34445062 -515.53296 0 557300 -515.53296 -515.53296 0.88620407 0.21406805 1.4195319 1.0250123 -515.53296 0 557400 -515.53296 -515.53296 0.031112841 0.040536005 -0.0052313889 0.058033907 -515.53296 0 557500 -515.53296 -515.53296 -3.3835357e-05 -0.00023050932 3.1277117e-06 0.00012587554 -515.53296 0 557600 -515.53296 -515.53296 7.751201e-08 -3.2589064e-06 2.5005928e-07 3.2413831e-06 -515.53296 0 557636 -515.53296 -515.53296 -1.6753792e-07 -2.7170401e-07 -9.1019442e-08 -1.3989031e-07 -515.53296 0 Loop time of 1.32502 on 1 procs for 1065 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 = -515.524268641 -515.532963842 -515.532963842 Force two-norm initial, final = 1.50651 2.73356e-10 Force max component initial, final = 1.39794 2.14329e-10 Final line search alpha, max atom move = 1 2.14329e-10 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0392 | 1.0392 | 1.0392 | 0.0 | 78.43 Neigh | 0.13698 | 0.13698 | 0.13698 | 0.0 | 10.34 Comm | 0.040766 | 0.040766 | 0.040766 | 0.0 | 3.08 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.02 Modify | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 0.08 Other | | 0.1067 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20138 ave 20138 max 20138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20138 Ave neighs/atom = 173.603 Neighbor list builds = 250 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557636 -515.60941 -515.60941 -543.35225 -461.87289 -11.761983 -1156.4219 -515.60941 0 557700 -515.6139 -515.6139 -77.524489 -45.914437 -135.52223 -51.1368 -515.6139 0 557800 -515.61397 -515.61397 -2.0544586 -0.92791609 -12.495438 7.259978 -515.61397 0 557900 -515.61398 -515.61398 -3.3779159 -8.5238192 -1.539646 -0.070282498 -515.61398 0 558000 -515.61398 -515.61398 -0.051325528 -0.10157334 -0.0023833645 -0.050019883 -515.61398 0 558016 -515.61398 -515.61398 -0.012429542 -0.012093416 -0.015642891 -0.009552319 -515.61398 0 Loop time of 0.487809 on 1 procs for 380 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 = -515.609406707 -515.613977816 -515.613977816 Force two-norm initial, final = 1.04155 2.29146e-05 Force max component initial, final = 0.912258 1.23363e-05 Final line search alpha, max atom move = 1 1.23363e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37966 | 0.37966 | 0.37966 | 0.0 | 77.83 Neigh | 0.05318 | 0.05318 | 0.05318 | 0.0 | 10.90 Comm | 0.015165 | 0.015165 | 0.015165 | 0.0 | 3.11 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.08 Other | | 0.0393 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20142 ave 20142 max 20142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20142 Ave neighs/atom = 173.638 Neighbor list builds = 105 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 : 558016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558016 -515.6426 -515.6426 -115.85016 -383.06874 151.99846 -116.4802 -515.6426 0 558100 -515.64364 -515.64364 17.964324 19.756744 13.358142 20.778086 -515.64364 0 558200 -515.64366 -515.64366 -4.9883263 -4.7437612 -4.2558618 -5.9653558 -515.64366 0 558300 -515.64366 -515.64366 4.1208791 5.0849905 1.5994526 5.6781941 -515.64366 0 558400 -515.64366 -515.64366 0.0035524554 0.22516989 -0.060072828 -0.1544397 -515.64366 0 558443 -515.64366 -515.64366 -0.0033790745 -0.0010921902 -0.021623072 0.012578039 -515.64366 0 Loop time of 0.524763 on 1 procs for 427 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 = -515.642602604 -515.6436632 -515.6436632 Force two-norm initial, final = 0.379469 3.587e-05 Force max component initial, final = 0.302114 1.70508e-05 Final line search alpha, max atom move = 1 1.70508e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43657 | 0.43657 | 0.43657 | 0.0 | 83.19 Neigh | 0.027221 | 0.027221 | 0.027221 | 0.0 | 5.19 Comm | 0.015083 | 0.015083 | 0.015083 | 0.0 | 2.87 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.09 Other | | 0.04532 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20162 ave 20162 max 20162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20162 Ave neighs/atom = 173.81 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 : 558443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558443 -515.62123 -515.62123 245.56154 -369.01244 325.28807 780.40899 -515.62123 0 558500 -515.62298 -515.62298 12.569876 21.604033 -0.044728075 16.150322 -515.62298 0 558600 -515.62302 -515.62302 0.36530734 -2.4527106 0.5726208 2.9760118 -515.62302 0 558700 -515.62302 -515.62302 -2.1405982 -2.180218 -3.708589 -0.53298754 -515.62302 0 558800 -515.62302 -515.62302 -1.2996232 -0.69982604 -1.436174 -1.7628695 -515.62302 0 558900 -515.62302 -515.62302 -0.035753709 -0.0090698721 -0.11660286 0.018411605 -515.62302 0 558910 -515.62302 -515.62302 0.059314289 0.048224442 0.024757402 0.10496102 -515.62302 0 Loop time of 0.535866 on 1 procs for 467 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 = -515.621229196 -515.623021845 -515.623021845 Force two-norm initial, final = 0.761355 0.000108725 Force max component initial, final = 0.615451 8.27678e-05 Final line search alpha, max atom move = 1 8.27678e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45066 | 0.45066 | 0.45066 | 0.0 | 84.10 Neigh | 0.023591 | 0.023591 | 0.023591 | 0.0 | 4.40 Comm | 0.01522 | 0.01522 | 0.01522 | 0.0 | 2.84 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.09 Other | | 0.04583 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20146 ave 20146 max 20146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20146 Ave neighs/atom = 173.672 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 : 558910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558910 -515.56133 -515.56133 399.7438 -466.253 451.85459 1213.6298 -515.56133 0 559000 -515.56475 -515.56475 -12.091626 -44.411698 -0.1683657 8.3051864 -515.56475 0 559100 -515.56477 -515.56477 -0.8237647 0.15909645 -1.8356492 -0.79474133 -515.56477 0 559200 -515.56477 -515.56477 -0.035681034 -0.12916111 0.018920901 0.0031971043 -515.56477 0 559300 -515.56477 -515.56477 -0.00018222284 0.0024427925 -0.0022855732 -0.00070388785 -515.56477 0 559400 -515.56477 -515.56477 5.430825e-08 8.5630909e-06 1.8699436e-05 -2.7099603e-05 -515.56477 0 559496 -515.56477 -515.56477 -8.7329566e-09 3.2104922e-08 -9.5724048e-08 3.7420256e-08 -515.56477 0 Loop time of 0.647399 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 = -515.561329607 -515.56476763 -515.56476763 Force two-norm initial, final = 1.13218 9.06181e-11 Force max component initial, final = 0.957192 7.54958e-11 Final line search alpha, max atom move = 1 7.54958e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54844 | 0.54844 | 0.54844 | 0.0 | 84.71 Neigh | 0.025092 | 0.025092 | 0.025092 | 0.0 | 3.88 Comm | 0.018205 | 0.018205 | 0.018205 | 0.0 | 2.81 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.09 Other | | 0.055 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20146 ave 20146 max 20146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20146 Ave neighs/atom = 173.672 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 : 559496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559496 -515.47815 -515.47815 385.83692 -610.78018 511.63835 1256.6526 -515.47815 0 559500 -515.47997 -515.47997 -1749.7374 -1907.0939 -2253.9193 -1088.1989 -515.47997 0 559600 -515.482 -515.482 2.9152098 3.1722596 0.53525127 5.0381186 -515.482 0 559700 -515.48201 -515.48201 -1.3557181 -2.2491986 -1.1790822 -0.63887346 -515.48201 0 559800 -515.48201 -515.48201 -0.11528421 -0.20428913 0.013860595 -0.1554241 -515.48201 0 559900 -515.48201 -515.48201 0.00029634291 -0.0069636955 0.019528439 -0.011675715 -515.48201 0 560000 -515.48201 -515.48201 -4.0039103e-07 4.679015e-07 -8.642807e-07 -8.0479388e-07 -515.48201 0 560100 -515.48201 -515.48201 5.5913541e-08 -7.5665384e-08 -1.0524786e-07 3.4865387e-07 -515.48201 0 560146 -515.48201 -515.48201 -1.2625321e-08 6.7588394e-09 1.5114095e-08 -5.9748898e-08 -515.48201 0 Loop time of 0.768882 on 1 procs for 650 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 = -515.478152557 -515.482007908 -515.482007908 Force two-norm initial, final = 1.22437 5.01413e-11 Force max component initial, final = 0.991279 4.71259e-11 Final line search alpha, max atom move = 1 4.71259e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6488 | 0.6488 | 0.6488 | 0.0 | 84.38 Neigh | 0.030812 | 0.030812 | 0.030812 | 0.0 | 4.01 Comm | 0.022385 | 0.022385 | 0.022385 | 0.0 | 2.91 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.09 Other | | 0.06605 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 560146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560146 -515.38266 -515.38266 356.012 -656.02754 509.54633 1214.5172 -515.38266 0 560200 -515.38638 -515.38638 -2.4013167 -89.272042 14.228797 67.839295 -515.38638 0 560300 -515.38644 -515.38644 0.27657492 0.52533525 0.11056926 0.19382024 -515.38644 0 560400 -515.38644 -515.38644 -0.29798946 -1.3856792 1.031471 -0.53976019 -515.38644 0 560500 -515.38644 -515.38644 -0.15477433 -0.11283757 -0.17163772 -0.17984769 -515.38644 0 560553 -515.38644 -515.38644 0.0029939099 0.010373583 0.016082527 -0.017474381 -515.38644 0 Loop time of 0.487168 on 1 procs for 407 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 = -515.382661389 -515.386437741 -515.386437741 Force two-norm initial, final = 1.21343 2.11904e-05 Force max component initial, final = 0.958186 1.37848e-05 Final line search alpha, max atom move = 1 1.37848e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39405 | 0.39405 | 0.39405 | 0.0 | 80.89 Neigh | 0.038278 | 0.038278 | 0.038278 | 0.0 | 7.86 Comm | 0.01461 | 0.01461 | 0.01461 | 0.0 | 3.00 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.08 Other | | 0.03974 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 560553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560553 -515.28414 -515.28414 320.1856 -599.01604 438.26694 1121.3059 -515.28414 0 560600 -515.28745 -515.28745 3.3660903 -34.552275 9.6646543 34.985891 -515.28745 0 560700 -515.28752 -515.28752 1.4127851 5.0598428 11.814449 -12.635936 -515.28752 0 560800 -515.28753 -515.28753 -0.51082502 -0.68162154 -0.29558753 -0.55526598 -515.28753 0 560900 -515.28753 -515.28753 -0.00056533441 -0.0068745028 -0.0028358835 0.0080143831 -515.28753 0 561000 -515.28753 -515.28753 -0.00017888741 0.0007531536 -0.0013631697 7.3353849e-05 -515.28753 0 561100 -515.28753 -515.28753 1.5023657e-07 7.3332856e-08 4.290901e-07 -5.171324e-08 -515.28753 0 561200 -515.28753 -515.28753 -1.7286297e-08 -1.0718027e-08 -2.2874857e-08 -1.8266005e-08 -515.28753 0 561212 -515.28753 -515.28753 -2.7931658e-08 -2.7331355e-08 -3.5029708e-08 -2.1433913e-08 -515.28753 0 Loop time of 0.765923 on 1 procs for 659 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 = -515.28413917 -515.287525751 -515.287525751 Force two-norm initial, final = 1.11467 4.05278e-11 Force max component initial, final = 0.884771 2.7639e-11 Final line search alpha, max atom move = 1 2.7639e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64282 | 0.64282 | 0.64282 | 0.0 | 83.93 Neigh | 0.034884 | 0.034884 | 0.034884 | 0.0 | 4.55 Comm | 0.021859 | 0.021859 | 0.021859 | 0.0 | 2.85 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.09 Other | | 0.06553 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 561212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561212 -515.19086 -515.19086 338.42938 -414.77682 352.69635 1077.3686 -515.19086 0 561300 -515.19386 -515.19386 27.136775 38.609193 10.829655 31.971477 -515.19386 0 561400 -515.19386 -515.19386 -0.29256768 0.1143271 -0.49483324 -0.49719691 -515.19386 0 561500 -515.19387 -515.19387 -0.049399845 -0.047765438 -0.016103867 -0.08433023 -515.19387 0 561600 -515.19387 -515.19387 -1.7273003e-05 -7.2546032e-05 4.7381431e-05 -2.6654409e-05 -515.19387 0 561700 -515.19387 -515.19387 7.942577e-09 4.9117567e-06 -4.0954875e-06 -7.924415e-07 -515.19387 0 561741 -515.19387 -515.19387 4.727856e-09 3.3625663e-08 -1.1694825e-08 -7.7472701e-09 -515.19387 0 Loop time of 0.601277 on 1 procs for 529 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 = -515.19086077 -515.193865013 -515.193865013 Force two-norm initial, final = 1.00514 3.25667e-11 Force max component initial, final = 0.850212 2.65446e-11 Final line search alpha, max atom move = 1 2.65446e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5035 | 0.5035 | 0.5035 | 0.0 | 83.74 Neigh | 0.028513 | 0.028513 | 0.028513 | 0.0 | 4.74 Comm | 0.017344 | 0.017344 | 0.017344 | 0.0 | 2.88 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.09 Other | | 0.05127 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 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 : 561741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561741 -515.11018 -515.11018 414.22267 -116.20051 278.52815 1080.3404 -515.11018 0 561800 -515.11281 -515.11281 9.2761862 -47.718516 74.820901 0.72617312 -515.11281 0 561900 -515.11284 -515.11284 -1.4561803 -2.4628502 -5.2311812 3.3254904 -515.11284 0 562000 -515.11284 -515.11284 0.39031913 0.27205049 0.44752348 0.45138342 -515.11284 0 562100 -515.11284 -515.11284 -0.0032750455 -0.0043371578 -0.00092153964 -0.0045664391 -515.11284 0 562200 -515.11284 -515.11284 -3.0345598e-06 3.2928604e-05 -3.6654872e-05 -5.3774119e-06 -515.11284 0 562285 -515.11284 -515.11284 1.7768922e-07 2.7859317e-07 8.908724e-08 1.6538726e-07 -515.11284 0 Loop time of 0.590299 on 1 procs for 544 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 = -515.110183683 -515.112838261 -515.112838261 Force two-norm initial, final = 0.932 2.66524e-10 Force max component initial, final = 0.852685 2.19942e-10 Final line search alpha, max atom move = 1 2.19942e-10 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49678 | 0.49678 | 0.49678 | 0.0 | 84.16 Neigh | 0.026681 | 0.026681 | 0.026681 | 0.0 | 4.52 Comm | 0.016719 | 0.016719 | 0.016719 | 0.0 | 2.83 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.09 Other | | 0.0495 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20314 ave 20314 max 20314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20314 Ave neighs/atom = 175.121 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 : 562285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562285 -515.04817 -515.04817 472.07535 169.38415 208.51614 1038.3257 -515.04817 0 562300 -515.05008 -515.05008 -16.200117 -47.453227 -13.009043 11.86192 -515.05008 0 562400 -515.05035 -515.05035 -0.67626545 -0.35059811 -0.53026887 -1.1479294 -515.05035 0 562500 -515.05035 -515.05035 1.2010891 1.5677671 0.8963779 1.1391225 -515.05035 0 562600 -515.05035 -515.05035 0.4268954 1.1347957 -0.94440983 1.0903004 -515.05035 0 562700 -515.05035 -515.05035 0.020011894 0.015180789 0.033387943 0.01146695 -515.05035 0 562800 -515.05035 -515.05035 -0.00074426989 -0.0059599931 -0.0070854142 0.010812598 -515.05035 0 562900 -515.05035 -515.05035 8.9986037e-05 0.0022728706 0.00066107483 -0.0026639873 -515.05035 0 562993 -515.05035 -515.05035 5.9612417e-06 0.00052829795 -0.000275038 -0.00023537623 -515.05035 0 Loop time of 0.807538 on 1 procs for 708 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 = -515.048172899 -515.050352165 -515.050352165 Force two-norm initial, final = 0.882942 6.54878e-07 Force max component initial, final = 0.819689 4.1713e-07 Final line search alpha, max atom move = 1 4.1713e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6826 | 0.6826 | 0.6826 | 0.0 | 84.53 Neigh | 0.031324 | 0.031324 | 0.031324 | 0.0 | 3.88 Comm | 0.022876 | 0.022876 | 0.022876 | 0.0 | 2.83 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.09 Other | | 0.06982 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 Neighbor list builds = 60 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 : 562993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562993 -515.00975 -515.00975 442.7984 312.14996 134.38195 881.8633 -515.00975 0 563000 -515.01076 -515.01076 -24.489316 -61.08643 -60.31386 47.932341 -515.01076 0 563100 -515.0112 -515.0112 11.134418 22.306455 24.19772 -13.100922 -515.0112 0 563200 -515.01122 -515.01122 3.6576046 -1.7425416 -1.1160605 13.831416 -515.01122 0 563300 -515.01122 -515.01122 -4.8491704 -5.8480104 -5.6120202 -3.0874804 -515.01122 0 563400 -515.01122 -515.01122 -0.06692747 -0.11496989 -0.023437459 -0.062375063 -515.01122 0 563500 -515.01122 -515.01122 -0.011916986 -0.017542586 -0.010477367 -0.0077310052 -515.01122 0 563600 -515.01122 -515.01122 -0.00420127 -0.0011338493 -0.0084462105 -0.0030237501 -515.01122 0 563659 -515.01122 -515.01122 0.00064084481 -0.00071474826 0.0014609353 0.0011763474 -515.01122 0 Loop time of 0.802449 on 1 procs for 666 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 = -515.009749031 -515.011220422 -515.011220422 Force two-norm initial, final = 0.770935 2.1769e-06 Force max component initial, final = 0.696341 1.15394e-06 Final line search alpha, max atom move = 1 1.15394e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62525 | 0.62525 | 0.62525 | 0.0 | 77.92 Neigh | 0.086713 | 0.086713 | 0.086713 | 0.0 | 10.81 Comm | 0.025399 | 0.025399 | 0.025399 | 0.0 | 3.17 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.08 Other | | 0.06428 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 Neighbor list builds = 168 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563659 -514.99808 -514.99808 240.47895 175.61752 47.939053 497.88027 -514.99808 0 563700 -514.99865 -514.99865 -9.5274886 -4.9942171 -16.747658 -6.8405907 -514.99865 0 563800 -514.99868 -514.99868 -1.5450495 -6.4704171 -6.8251961 8.6604646 -514.99868 0 563900 -514.99869 -514.99869 -6.1570812 -3.4518818 -5.0198661 -9.9994958 -514.99869 0 564000 -514.99869 -514.99869 -3.0147775 0.44675949 0.11940987 -9.6105019 -514.99869 0 564100 -514.99869 -514.99869 -0.009439188 -0.16212942 0.14050971 -0.0066978603 -514.99869 0 564200 -514.99869 -514.99869 -0.0013442481 0.0046494016 -0.0066736843 -0.0020084617 -514.99869 0 564300 -514.99869 -514.99869 -0.0039425188 -0.0018013514 -0.0079315397 -0.0020946655 -514.99869 0 564400 -514.99869 -514.99869 4.8020882e-05 4.1160498e-05 4.1233808e-05 6.1668339e-05 -514.99869 0 564492 -514.99869 -514.99869 4.6873167e-08 -6.8370767e-08 1.0850308e-09 2.0790524e-07 -514.99869 0 Loop time of 0.8995 on 1 procs for 833 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 = -514.998081701 -514.998690736 -514.998690736 Force two-norm initial, final = 0.4343 1.7556e-10 Force max component initial, final = 0.393232 1.6421e-10 Final line search alpha, max atom move = 1 1.6421e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76014 | 0.76014 | 0.76014 | 0.0 | 84.51 Neigh | 0.035871 | 0.035871 | 0.035871 | 0.0 | 3.99 Comm | 0.025751 | 0.025751 | 0.025751 | 0.0 | 2.86 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.09 Other | | 0.07679 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 564492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564492 -515.0119 -515.0119 -87.731746 -147.57287 -49.11858 -66.503786 -515.0119 0 564500 -515.01217 -515.01217 33.759859 131.53316 15.40783 -45.661414 -515.01217 0 564600 -515.01223 -515.01223 -0.95661806 -0.56344279 -1.1055669 -1.2008445 -515.01223 0 564700 -515.01224 -515.01224 -0.50707144 -0.21851286 -0.35949811 -0.94320335 -515.01224 0 564800 -515.01224 -515.01224 -0.36662319 -0.44891341 -1.1716915 0.52073536 -515.01224 0 564844 -515.01224 -515.01224 -0.0017833776 -0.0041189815 0.012495447 -0.013726599 -515.01224 0 Loop time of 0.400083 on 1 procs for 352 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 = -515.011902794 -515.012237292 -515.012237292 Force two-norm initial, final = 0.169397 1.96939e-05 Force max component initial, final = 0.11657 1.08423e-05 Final line search alpha, max atom move = 1 1.08423e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33687 | 0.33687 | 0.33687 | 0.0 | 84.20 Neigh | 0.016115 | 0.016115 | 0.016115 | 0.0 | 4.03 Comm | 0.011451 | 0.011451 | 0.011451 | 0.0 | 2.86 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.09 Other | | 0.03518 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 564844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564844 -515.04701 -515.04701 -284.39398 -280.93292 -128.08412 -444.1649 -515.04701 0 564900 -515.04786 -515.04786 -8.443131 -10.511835 -8.1307698 -6.6867882 -515.04786 0 565000 -515.04788 -515.04788 -1.0328383 -9.9954638 -6.6775635 13.574512 -515.04788 0 565100 -515.04788 -515.04788 2.6542809 4.3157323 3.5943952 0.052715092 -515.04788 0 565200 -515.04788 -515.04788 -0.019148685 -0.52507048 -0.51503886 0.98266328 -515.04788 0 565300 -515.04788 -515.04788 0.00055453361 -0.00049368366 0.0022313817 -7.4097184e-05 -515.04788 0 565371 -515.04788 -515.04788 -3.2764536e-05 3.5607226e-06 1.0346094e-05 -0.00011220043 -515.04788 0 Loop time of 0.600297 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 = -515.047012763 -515.047877344 -515.047877344 Force two-norm initial, final = 0.460432 1.78326e-07 Force max component initial, final = 0.350837 8.86169e-08 Final line search alpha, max atom move = 1 8.86169e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50315 | 0.50315 | 0.50315 | 0.0 | 83.82 Neigh | 0.027963 | 0.027963 | 0.027963 | 0.0 | 4.66 Comm | 0.017408 | 0.017408 | 0.017408 | 0.0 | 2.90 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.09 Other | | 0.05111 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20290 ave 20290 max 20290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20290 Ave neighs/atom = 174.914 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 : 565371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565371 -515.09951 -515.09951 -329.37811 -158.54666 -193.30623 -636.28143 -515.09951 0 565400 -515.10092 -515.10092 -1.8610853 -3.0937071 10.219951 -12.7095 -515.10092 0 565500 -515.10097 -515.10097 7.6366187 9.1367725 7.6857198 6.0873636 -515.10097 0 565600 -515.10097 -515.10097 -1.6753109 -1.9036466 -2.4786274 -0.64365883 -515.10097 0 565700 -515.10097 -515.10097 -2.8139915 -2.3936852 -3.1288813 -2.919408 -515.10097 0 565800 -515.10097 -515.10097 -0.049465092 -0.041705263 -0.031716937 -0.074973077 -515.10097 0 565900 -515.10097 -515.10097 -0.02712463 -0.028720492 -0.068664492 0.016011093 -515.10097 0 566000 -515.10097 -515.10097 -0.024162506 -0.05008002 -0.0082799805 -0.014127518 -515.10097 0 566100 -515.10097 -515.10097 -0.0032964592 -0.0033356002 -0.0030862491 -0.0034675284 -515.10097 0 566157 -515.10097 -515.10097 4.1018526e-06 2.5175373e-05 -3.5439934e-05 2.2570119e-05 -515.10097 0 Loop time of 0.90531 on 1 procs for 786 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 = -515.099513909 -515.10096854 -515.10096854 Force two-norm initial, final = 0.583205 1.64914e-07 Force max component initial, final = 0.502511 3.74862e-08 Final line search alpha, max atom move = 1 3.74862e-08 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76744 | 0.76744 | 0.76744 | 0.0 | 84.77 Neigh | 0.032031 | 0.032031 | 0.032031 | 0.0 | 3.54 Comm | 0.025468 | 0.025468 | 0.025468 | 0.0 | 2.81 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.09 Other | | 0.07939 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20294 ave 20294 max 20294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20294 Ave neighs/atom = 174.948 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 : 566157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566157 -515.16577 -515.16577 -331.8091 50.817571 -256.92814 -789.31674 -515.16577 0 566200 -515.16781 -515.16781 0.6759118 2.6471888 -0.70146043 0.082006985 -515.16781 0 566300 -515.16784 -515.16784 1.0975125 -0.8127628 2.1037179 2.0015826 -515.16784 0 566400 -515.16784 -515.16784 0.17219433 -0.049074544 -0.64004583 1.2057034 -515.16784 0 566500 -515.16784 -515.16784 -0.0046715592 -0.034795169 0.040212731 -0.019432239 -515.16784 0 566600 -515.16784 -515.16784 0.0043998256 0.0073900097 -0.00064197231 0.0064514395 -515.16784 0 566700 -515.16784 -515.16784 4.8429953e-07 3.7225378e-07 1.2212522e-06 -1.4060737e-07 -515.16784 0 566733 -515.16784 -515.16784 -1.6176507e-06 -1.8504438e-06 -1.3790016e-06 -1.6235066e-06 -515.16784 0 Loop time of 0.645423 on 1 procs for 576 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 = -515.165768158 -515.167842897 -515.167842897 Force two-norm initial, final = 0.705941 3.46385e-09 Force max component initial, final = 0.623268 1.46088e-09 Final line search alpha, max atom move = 1 1.46088e-09 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54145 | 0.54145 | 0.54145 | 0.0 | 83.89 Neigh | 0.029447 | 0.029447 | 0.029447 | 0.0 | 4.56 Comm | 0.018644 | 0.018644 | 0.018644 | 0.0 | 2.89 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.08 Other | | 0.05521 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20266 ave 20266 max 20266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20266 Ave neighs/atom = 174.707 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 : 566733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566733 -515.24258 -515.24258 -335.37016 249.7833 -325.10999 -930.7838 -515.24258 0 566800 -515.24527 -515.24527 8.4174511 10.386452 15.739399 -0.87349724 -515.24527 0 566900 -515.24529 -515.24529 6.6395014 6.2655242 5.4616892 8.1912909 -515.24529 0 567000 -515.24529 -515.24529 -0.33927116 -0.37731356 -0.37211872 -0.26838119 -515.24529 0 567100 -515.24529 -515.24529 -0.00066302956 0.040113944 0.017936788 -0.060039821 -515.24529 0 567160 -515.24529 -515.24529 -1.4178006e-06 8.1840763e-06 -3.239905e-07 -1.2113488e-05 -515.24529 0 Loop time of 0.513131 on 1 procs for 427 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 = -515.242578775 -515.245290516 -515.245290516 Force two-norm initial, final = 0.853304 1.33884e-07 Force max component initial, final = 0.734853 2.91042e-08 Final line search alpha, max atom move = 1 2.91042e-08 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42014 | 0.42014 | 0.42014 | 0.0 | 81.88 Neigh | 0.033562 | 0.033562 | 0.033562 | 0.0 | 6.54 Comm | 0.015273 | 0.015273 | 0.015273 | 0.0 | 2.98 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.09 Other | | 0.04363 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 567160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567160 -515.32546 -515.32546 -333.86072 416.1802 -396.64009 -1021.1223 -515.32546 0 567200 -515.32857 -515.32857 -38.188659 -40.506304 -3.3323146 -70.72736 -515.32857 0 567300 -515.32865 -515.32865 2.2430933 5.8052857 7.0054289 -6.0814347 -515.32865 0 567400 -515.32865 -515.32865 0.66463872 -1.6456694 -1.1844282 4.8240137 -515.32865 0 567500 -515.32865 -515.32865 -1.2624188 -0.19677277 -0.50964568 -3.0808379 -515.32865 0 567600 -515.32865 -515.32865 0.34246228 -0.30632292 0.29163811 1.0420717 -515.32865 0 567700 -515.32865 -515.32865 0.0067564721 0.0073176166 0.0045491197 0.0084026799 -515.32865 0 567800 -515.32865 -515.32865 0.00018648587 0.00018194247 0.00025228813 0.00012522702 -515.32865 0 567900 -515.32865 -515.32865 -3.424061e-06 -2.8739014e-06 -4.2012163e-06 -3.1970652e-06 -515.32865 0 567967 -515.32865 -515.32865 5.631817e-08 8.4982185e-08 8.7266358e-08 -3.2940325e-09 -515.32865 0 Loop time of 0.966234 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 = -515.325463538 -515.328650718 -515.328650718 Force two-norm initial, final = 0.973694 1.35846e-10 Force max component initial, final = 0.806039 6.88829e-11 Final line search alpha, max atom move = 1 6.88829e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79548 | 0.79548 | 0.79548 | 0.0 | 82.33 Neigh | 0.057529 | 0.057529 | 0.057529 | 0.0 | 5.95 Comm | 0.028504 | 0.028504 | 0.028504 | 0.0 | 2.95 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.09 Other | | 0.08371 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 Neighbor list builds = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567967 -515.40763 -515.40763 -326.94227 518.0098 -436.07746 -1062.7591 -515.40763 0 568000 -515.41094 -515.41094 -11.232762 -69.676589 60.807618 -24.829314 -515.41094 0 568100 -515.41105 -515.41105 -0.75395089 -0.84265889 0.22895959 -1.6481534 -515.41105 0 568200 -515.41105 -515.41105 0.64726103 0.56724595 0.0015645372 1.3729726 -515.41105 0 568300 -515.41105 -515.41105 -0.31411011 -0.31665607 -0.18893893 -0.43673532 -515.41105 0 568400 -515.41105 -515.41105 -0.036706029 -0.021999945 -0.054450875 -0.033667266 -515.41105 0 568500 -515.41105 -515.41105 0.00018903825 0.00030289448 0.00053446648 -0.0002702462 -515.41105 0 568540 -515.41105 -515.41105 1.8037634e-05 -1.1185025e-05 6.5258439e-05 3.9487018e-08 -515.41105 0 Loop time of 0.65175 on 1 procs for 573 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 = -515.407634246 -515.411049877 -515.411049877 Force two-norm initial, final = 1.03997 1.20641e-07 Force max component initial, final = 0.838762 5.15038e-08 Final line search alpha, max atom move = 1 5.15038e-08 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53425 | 0.53425 | 0.53425 | 0.0 | 81.97 Neigh | 0.042705 | 0.042705 | 0.042705 | 0.0 | 6.55 Comm | 0.019335 | 0.019335 | 0.019335 | 0.0 | 2.97 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.09 Other | | 0.05474 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 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 : 568540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568540 -515.47988 -515.47988 -313.03863 525.76315 -423.66561 -1041.2134 -515.47988 0 568600 -515.48311 -515.48311 -40.176759 -14.334044 -20.097956 -86.098278 -515.48311 0 568700 -515.48317 -515.48317 0.68606729 -1.2175564 3.5432296 -0.26747132 -515.48317 0 568800 -515.48317 -515.48317 -0.68706337 0.57031388 -1.2684299 -1.3630741 -515.48317 0 568900 -515.48317 -515.48317 -0.16142363 -0.11691831 -0.25846559 -0.108887 -515.48317 0 569000 -515.48317 -515.48317 0.3499795 0.47561415 0.20461594 0.36970843 -515.48317 0 569100 -515.48317 -515.48317 0.00014284298 -0.0015623019 0.00045775402 0.0015330768 -515.48317 0 569138 -515.48317 -515.48317 0.00016279119 0.0013648749 -0.00021197808 -0.00066452326 -515.48317 0 Loop time of 0.67934 on 1 procs for 598 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 = -515.479877598 -515.48317386 -515.48317386 Force two-norm initial, final = 1.02088 1.2209e-06 Force max component initial, final = 0.821615 1.07651e-06 Final line search alpha, max atom move = 1 1.07651e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57129 | 0.57129 | 0.57129 | 0.0 | 84.10 Neigh | 0.028181 | 0.028181 | 0.028181 | 0.0 | 4.15 Comm | 0.019825 | 0.019825 | 0.019825 | 0.0 | 2.92 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.08 Other | | 0.05934 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 569138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569138 -515.53087 -515.53087 -273.33634 466.85138 -355.35322 -931.50718 -515.53087 0 569200 -515.53357 -515.53357 -2.4368611 2.4969785 -7.160781 -2.6467807 -515.53357 0 569300 -515.5336 -515.5336 -2.3282274 -3.5636467 0.25026404 -3.6712996 -515.5336 0 569400 -515.5336 -515.5336 -1.3195852 -1.7224402 -0.16416745 -2.072148 -515.5336 0 569500 -515.5336 -515.5336 0.36592873 0.24477378 0.12109845 0.73191397 -515.5336 0 569600 -515.5336 -515.5336 0.0054562682 0.008376884 0.0025554412 0.0054364792 -515.5336 0 569700 -515.5336 -515.5336 4.8896311e-05 7.0247852e-05 -0.00015584958 0.00023229066 -515.5336 0 569750 -515.5336 -515.5336 1.1589673e-05 3.4272758e-06 1.7584152e-05 1.375759e-05 -515.5336 0 Loop time of 0.70647 on 1 procs for 612 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 = -515.530865255 -515.533599265 -515.533599265 Force two-norm initial, final = 0.904586 3.23894e-08 Force max component initial, final = 0.734922 1.38731e-08 Final line search alpha, max atom move = 1 1.38731e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.599 | 0.599 | 0.599 | 0.0 | 84.79 Neigh | 0.024396 | 0.024396 | 0.024396 | 0.0 | 3.45 Comm | 0.020122 | 0.020122 | 0.020122 | 0.0 | 2.85 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.08 Other | | 0.06224 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20054 ave 20054 max 20054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20054 Ave neighs/atom = 172.879 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 : 569750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569750 -515.54904 -515.54904 -83.446748 475.79657 -249.01939 -477.11742 -515.54904 0 569800 -515.55015 -515.55015 51.068291 20.685482 -4.5910802 137.11047 -515.55015 0 569900 -515.55022 -515.55022 -28.759966 -17.092009 -16.747546 -52.440343 -515.55022 0 570000 -515.55024 -515.55024 -23.725485 -31.737111 -16.546504 -22.892839 -515.55024 0 570100 -515.55024 -515.55024 2.097602 2.0391997 2.9771097 1.2764965 -515.55024 0 570200 -515.55024 -515.55024 -0.080448862 -0.079035052 -0.095379313 -0.066932222 -515.55024 0 570300 -515.55024 -515.55024 -0.019157319 -0.033082033 -0.0088397706 -0.015550154 -515.55024 0 570345 -515.55024 -515.55024 0.066025256 0.086646837 0.13493901 -0.023510078 -515.55024 0 Loop time of 0.775814 on 1 procs for 595 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 = -515.54903925 -515.550244737 -515.550244737 Force two-norm initial, final = 0.589526 0.000129895 Force max component initial, final = 0.376368 0.000106454 Final line search alpha, max atom move = 1 0.000106454 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57382 | 0.57382 | 0.57382 | 0.0 | 73.96 Neigh | 0.11487 | 0.11487 | 0.11487 | 0.0 | 14.81 Comm | 0.026142 | 0.026142 | 0.026142 | 0.0 | 3.37 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.08 Other | | 0.06025 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 Neighbor list builds = 224 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570345 -515.52147 -515.52147 273.56112 563.77639 -123.11766 380.02464 -515.52147 0 570400 -515.52285 -515.52285 3.3942361 -2.2756362 6.5690167 5.8893277 -515.52285 0 570500 -515.52291 -515.52291 -1.1680086 -0.70154696 -0.8759707 -1.9265081 -515.52291 0 570600 -515.52292 -515.52292 -0.0023409904 0.99488019 -0.92930539 -0.072597765 -515.52292 0 570700 -515.52292 -515.52292 -0.039417463 -0.075957067 -0.00071169285 -0.041583629 -515.52292 0 570800 -515.52292 -515.52292 -0.022299321 -0.040310343 0.004806992 -0.031394613 -515.52292 0 570900 -515.52292 -515.52292 -0.00018848226 0.00061966686 -0.0014085449 0.00022343128 -515.52292 0 571000 -515.52292 -515.52292 -2.1877601e-05 -3.4557027e-05 5.2097542e-07 -3.1596752e-05 -515.52292 0 571100 -515.52292 -515.52292 4.4541916e-07 6.7183508e-07 1.8892922e-07 4.7549317e-07 -515.52292 0 571152 -515.52292 -515.52292 -1.8200833e-09 -6.525519e-09 -1.1751299e-08 1.2816568e-08 -515.52292 0 Loop time of 0.920276 on 1 procs for 807 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 = -515.521466132 -515.522916213 -515.522916213 Force two-norm initial, final = 0.579697 1.69613e-11 Force max component initial, final = 0.444705 1.01104e-11 Final line search alpha, max atom move = 1 1.01104e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78426 | 0.78426 | 0.78426 | 0.0 | 85.22 Neigh | 0.027399 | 0.027399 | 0.027399 | 0.0 | 2.98 Comm | 0.026034 | 0.026034 | 0.026034 | 0.0 | 2.83 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.09 Other | | 0.08155 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20058 ave 20058 max 20058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20058 Ave neighs/atom = 172.914 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 : 571152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571152 -515.44767 -515.44767 630.01723 608.59012 -22.741439 1304.203 -515.44767 0 571200 -515.45282 -515.45282 -45.890134 -81.469261 -30.766928 -25.434212 -515.45282 0 571300 -515.45304 -515.45304 -1.5104774 -4.3744443 -0.12354518 -0.033442736 -515.45304 0 571400 -515.45305 -515.45305 3.9473252 3.1873203 0.42668063 8.2279748 -515.45305 0 571500 -515.45305 -515.45305 -0.26068501 -0.50625328 -0.060819093 -0.21498265 -515.45305 0 571600 -515.45305 -515.45305 -0.045177939 -0.057157167 -0.24038005 0.1620034 -515.45305 0 571700 -515.45305 -515.45305 -0.012051871 -0.048525621 -0.014323067 0.026693077 -515.45305 0 571800 -515.45305 -515.45305 -0.0039902158 0.0012361216 -0.0063160061 -0.0068907628 -515.45305 0 571863 -515.45305 -515.45305 0.0023606778 0.0023255693 0.0021993417 0.0025571223 -515.45305 0 Loop time of 0.814591 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 = -515.447672295 -515.453048533 -515.453048533 Force two-norm initial, final = 1.20207 4.16113e-06 Force max component initial, final = 1.0289 2.01738e-06 Final line search alpha, max atom move = 1 2.01738e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67369 | 0.67369 | 0.67369 | 0.0 | 82.70 Neigh | 0.0468 | 0.0468 | 0.0468 | 0.0 | 5.75 Comm | 0.024101 | 0.024101 | 0.024101 | 0.0 | 2.96 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.09 Other | | 0.06912 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20054 ave 20054 max 20054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20054 Ave neighs/atom = 172.879 Neighbor list builds = 93 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 : 571863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571863 -515.34191 -515.34191 741.6459 455.48447 -12.741669 1782.1949 -515.34191 0 571900 -515.35038 -515.35038 -8.5178159 1.0531401 -0.21706222 -26.389526 -515.35038 0 572000 -515.35076 -515.35076 -4.2095005 -6.4273456 0.79827726 -6.9994331 -515.35076 0 572100 -515.35076 -515.35076 0.23819008 0.70058203 0.41974438 -0.40575616 -515.35076 0 572200 -515.35076 -515.35076 -0.0042890913 0.0070614349 -0.01277062 -0.0071580888 -515.35076 0 572300 -515.35076 -515.35076 -7.2889273e-08 2.0376236e-06 -4.1532674e-06 1.8969759e-06 -515.35076 0 572388 -515.35076 -515.35076 9.1620922e-09 -3.5814272e-08 6.4479835e-08 -1.1792871e-09 -515.35076 0 Loop time of 0.613407 on 1 procs for 525 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 = -515.341911242 -515.350763304 -515.350763304 Force two-norm initial, final = 1.54105 5.88185e-11 Force max component initial, final = 1.40643 5.09045e-11 Final line search alpha, max atom move = 1 5.09045e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51517 | 0.51517 | 0.51517 | 0.0 | 83.98 Neigh | 0.026229 | 0.026229 | 0.026229 | 0.0 | 4.28 Comm | 0.017574 | 0.017574 | 0.017574 | 0.0 | 2.86 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.09 Other | | 0.05376 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 572388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572388 -515.21424 -515.21424 629.34585 104.49991 -72.238966 1855.7766 -515.21424 0 572400 -515.22254 -515.22254 -45.398376 -246.66754 -113.3384 223.81081 -515.22254 0 572500 -515.22367 -515.22367 -23.439546 -26.065114 -8.6515148 -35.602008 -515.22367 0 572600 -515.22367 -515.22367 -4.0508294 -0.19151301 -7.0141206 -4.9468545 -515.22367 0 572700 -515.22367 -515.22367 -0.078317717 0.58384577 -0.33880786 -0.47999107 -515.22367 0 572800 -515.22367 -515.22367 0.0074608379 -0.11148982 0.058066506 0.075805831 -515.22367 0 572865 -515.22367 -515.22367 -0.00053725055 -0.0034964401 0.00022572415 0.0016589643 -515.22367 0 Loop time of 0.570977 on 1 procs for 477 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 = -515.214238879 -515.223671019 -515.223671019 Force two-norm initial, final = 1.56796 6.94699e-06 Force max component initial, final = 1.46502 2.76132e-06 Final line search alpha, max atom move = 1 2.76132e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46666 | 0.46666 | 0.46666 | 0.0 | 81.73 Neigh | 0.038071 | 0.038071 | 0.038071 | 0.0 | 6.67 Comm | 0.016928 | 0.016928 | 0.016928 | 0.0 | 2.96 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.08 Other | | 0.04873 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 572865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572865 -515.06886 -515.06886 496.79347 -271.80147 -119.54422 1881.7261 -515.06886 0 572900 -515.0782 -515.0782 8.5559715 -11.283475 53.625178 -16.673788 -515.0782 0 573000 -515.07851 -515.07851 -0.73263138 1.5157828 -3.9678211 0.25414417 -515.07851 0 573100 -515.07851 -515.07851 0.9540666 3.1324301 -0.46425314 0.19402288 -515.07851 0 573200 -515.07851 -515.07851 -0.080281796 0.87679938 0.0097599963 -1.1274048 -515.07851 0 573300 -515.07851 -515.07851 -0.0069407566 -0.0093466373 -0.010888714 -0.00058691876 -515.07851 0 573400 -515.07851 -515.07851 -0.0017790135 -0.0015790798 -0.001068622 -0.0026893386 -515.07851 0 573488 -515.07851 -515.07851 -9.8535252e-05 0.0005634594 -0.00043947618 -0.00041958898 -515.07851 0 Loop time of 0.676728 on 1 procs for 623 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 = -515.068861363 -515.07851252 -515.07851252 Force two-norm initial, final = 1.60555 7.22456e-07 Force max component initial, final = 1.48593 4.45145e-07 Final line search alpha, max atom move = 1 4.45145e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56623 | 0.56623 | 0.56623 | 0.0 | 83.67 Neigh | 0.031679 | 0.031679 | 0.031679 | 0.0 | 4.68 Comm | 0.019853 | 0.019853 | 0.019853 | 0.0 | 2.93 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.09 Other | | 0.05826 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 573488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573488 -514.91526 -514.91526 367.66962 -606.5621 -158.1104 1867.6814 -514.91526 0 573500 -514.92346 -514.92346 -21.478292 -18.457586 -71.246529 25.269239 -514.92346 0 573600 -514.92463 -514.92463 -0.22494196 0.44771758 -1.5371737 0.41463026 -514.92463 0 573700 -514.92464 -514.92464 0.49502148 -0.24281207 0.45518308 1.2726934 -514.92464 0 573800 -514.92464 -514.92464 -0.030132086 -0.056475679 -0.048684775 0.014764195 -514.92464 0 573878 -514.92464 -514.92464 0.0018119219 -0.032179055 0.037504063 0.00011075702 -514.92464 0 Loop time of 0.478184 on 1 procs for 390 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 = -514.915257272 -514.924636989 -514.924636989 Force two-norm initial, final = 1.65136 3.91776e-05 Force max component initial, final = 1.47518 2.96266e-05 Final line search alpha, max atom move = 1 2.96266e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38859 | 0.38859 | 0.38859 | 0.0 | 81.26 Neigh | 0.033526 | 0.033526 | 0.033526 | 0.0 | 7.01 Comm | 0.014373 | 0.014373 | 0.014373 | 0.0 | 3.01 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.09 Other | | 0.04115 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 573878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573878 -514.76393 -514.76393 231.0483 -836.82375 -220.72512 1750.6938 -514.76393 0 573900 -514.77146 -514.77146 -62.950523 -156.55527 -110.18078 77.884486 -514.77146 0 574000 -514.77205 -514.77205 -2.3541396 -9.4069029 -4.5842811 6.9287652 -514.77205 0 574100 -514.77207 -514.77207 -0.18480352 0.18639066 -0.93679658 0.19599535 -514.77207 0 574200 -514.77207 -514.77207 0.59004742 0.52983921 0.24847401 0.99182903 -514.77207 0 574300 -514.77207 -514.77207 0.11487639 0.34464991 0.0061014728 -0.0061222087 -514.77207 0 574400 -514.77207 -514.77207 -0.0015538572 -0.0009073602 -0.0016105748 -0.0021436365 -514.77207 0 574500 -514.77207 -514.77207 -2.1055342e-05 -9.4189602e-05 5.0056551e-06 2.6017921e-05 -514.77207 0 574585 -514.77207 -514.77207 -1.0059958e-05 -9.0211882e-06 -1.0571457e-05 -1.058723e-05 -514.77207 0 Loop time of 0.843165 on 1 procs for 707 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 = -514.763927522 -514.772074242 -514.772074242 Force two-norm initial, final = 1.62687 2.5869e-08 Force max component initial, final = 1.38304 8.36142e-09 Final line search alpha, max atom move = 1 8.36142e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6802 | 0.6802 | 0.6802 | 0.0 | 80.67 Neigh | 0.066231 | 0.066231 | 0.066231 | 0.0 | 7.86 Comm | 0.02535 | 0.02535 | 0.02535 | 0.0 | 3.01 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.09 Other | | 0.07049 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 Neighbor list builds = 126 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 : 574585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574585 -514.62216 -514.62216 151.44136 -845.32913 -284.4579 1584.1111 -514.62216 0 574600 -514.62823 -514.62823 149.88231 159.58216 146.75025 143.31453 -514.62823 0 574700 -514.62873 -514.62873 18.655332 21.204298 18.374493 16.387205 -514.62873 0 574800 -514.62875 -514.62875 -3.6624166 -10.851744 -9.7003268 9.5648211 -514.62875 0 574900 -514.62875 -514.62875 -2.049023 -0.56408169 -0.74048861 -4.8424986 -514.62875 0 575000 -514.62875 -514.62875 0.11878645 -0.23530824 0.26889365 0.32277393 -514.62875 0 575100 -514.62875 -514.62875 -0.0093909719 0.012070677 -0.0037263076 -0.036517285 -514.62875 0 575200 -514.62875 -514.62875 -0.00014445525 -0.00025065458 -0.00031493739 0.00013222621 -514.62875 0 575300 -514.62875 -514.62875 -6.6462925e-06 -0.00044116442 0.00065868437 -0.00023745883 -514.62875 0 575303 -514.62875 -514.62875 -2.4680321e-08 -2.3017831e-06 1.3255744e-06 9.0216768e-07 -514.62875 0 Loop time of 0.884567 on 1 procs for 718 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 = -514.622162138 -514.628751476 -514.628751476 Force two-norm initial, final = 1.50986 5.9639e-08 Force max component initial, final = 1.25161 1.30488e-08 Final line search alpha, max atom move = 1 1.30488e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69208 | 0.69208 | 0.69208 | 0.0 | 78.24 Neigh | 0.091969 | 0.091969 | 0.091969 | 0.0 | 10.40 Comm | 0.027931 | 0.027931 | 0.027931 | 0.0 | 3.16 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.08 Other | | 0.0717 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 182 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575303 -514.57966 -514.57966 100.90129 -24.441349 -340.74412 667.88935 -514.57966 0 575400 -514.58067 -514.58067 5.2316995 16.034676 -1.8775139 1.5379362 -514.58067 0 575500 -514.58067 -514.58067 0.82853098 2.4585929 -0.055568522 0.082568604 -514.58067 0 575600 -514.58067 -514.58067 0.14147881 0.2033645 0.044902228 0.17616969 -514.58067 0 575700 -514.58067 -514.58067 -0.011491914 -0.011004979 -0.011370003 -0.012100762 -514.58067 0 575750 -514.58067 -514.58067 -0.00032080932 0.0041482776 -0.0058131024 0.00070239681 -514.58067 0 Loop time of 0.489519 on 1 procs for 447 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 = -514.579657839 -514.580673333 -514.580673333 Force two-norm initial, final = 0.617524 5.69512e-06 Force max component initial, final = 0.527752 4.59427e-06 Final line search alpha, max atom move = 1 4.59427e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41645 | 0.41645 | 0.41645 | 0.0 | 85.07 Neigh | 0.014697 | 0.014697 | 0.014697 | 0.0 | 3.00 Comm | 0.014376 | 0.014376 | 0.014376 | 0.0 | 2.94 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.10 Other | | 0.04343 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 575750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575750 -514.44742 -514.44742 259.92178 -603.37517 -213.84582 1596.9863 -514.44742 0 575800 -514.45347 -514.45347 -107.75089 -65.272666 -218.1142 -39.86581 -514.45347 0 575900 -514.45359 -514.45359 -0.57212164 2.6182473 -1.67121 -2.6634022 -514.45359 0 576000 -514.45359 -514.45359 0.10963555 -0.011734715 -0.2158998 0.55654117 -514.45359 0 576100 -514.45359 -514.45359 0.2640358 0.20038754 0.18544892 0.40627095 -514.45359 0 576200 -514.45359 -514.45359 0.00025883569 0.0034938673 -0.00095952698 -0.0017578332 -514.45359 0 576291 -514.45359 -514.45359 5.3676321e-06 0.00034259051 -0.00031930758 -7.1800274e-06 -514.45359 0 Loop time of 0.630857 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 = -514.44741587 -514.453593871 -514.453593871 Force two-norm initial, final = 1.43197 1.85928e-06 Force max component initial, final = 1.26199 6.23911e-07 Final line search alpha, max atom move = 1 6.23911e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52163 | 0.52163 | 0.52163 | 0.0 | 82.69 Neigh | 0.034352 | 0.034352 | 0.034352 | 0.0 | 5.45 Comm | 0.019045 | 0.019045 | 0.019045 | 0.0 | 3.02 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.08 Other | | 0.0552 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 576291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576291 -514.3432 -514.3432 341.10494 -285.66136 -156.98937 1465.9655 -514.3432 0 576300 -514.34772 -514.34772 -122.55457 -260.98824 25.372572 -132.04805 -514.34772 0 576400 -514.34846 -514.34846 7.2118239 -0.85245891 21.227169 1.2607621 -514.34846 0 576500 -514.34847 -514.34847 5.2903761 4.8104963 4.6468514 6.4137807 -514.34847 0 576600 -514.34847 -514.34847 2.5957397 4.9626276 0.65145945 2.1731321 -514.34847 0 576700 -514.34847 -514.34847 0.10716235 0.19251362 -0.073712614 0.20268603 -514.34847 0 576800 -514.34847 -514.34847 0.0088972748 0.018243552 0.12935129 -0.12090301 -514.34847 0 576823 -514.34847 -514.34847 0.064996378 0.10980245 0.036567198 0.048619489 -514.34847 0 Loop time of 0.619767 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 = -514.343204748 -514.348469057 -514.348469057 Force two-norm initial, final = 1.25697 0.000103311 Force max component initial, final = 1.15864 8.68087e-05 Final line search alpha, max atom move = 1 8.68087e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50991 | 0.50991 | 0.50991 | 0.0 | 82.27 Neigh | 0.036418 | 0.036418 | 0.036418 | 0.0 | 5.88 Comm | 0.01885 | 0.01885 | 0.01885 | 0.0 | 3.04 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.09 Other | | 0.0539 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 576823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576823 -514.26431 -514.26431 342.835 -81.78783 -107.33636 1217.6292 -514.26431 0 576900 -514.2681 -514.2681 -61.194796 -77.299276 -40.900698 -65.384416 -514.2681 0 577000 -514.26812 -514.26812 -2.2455158 -3.305211 3.8539952 -7.2853315 -514.26812 0 577100 -514.26812 -514.26812 -0.77753872 -1.7502905 1.1231442 -1.7054698 -514.26812 0 577200 -514.26813 -514.26813 1.5730564 1.4937278 1.817524 1.4079173 -514.26813 0 577300 -514.26813 -514.26813 0.0040425379 -0.0040672838 -0.029077066 0.045271964 -514.26813 0 577400 -514.26813 -514.26813 -0.00030762996 -0.0034436458 0.0022369045 0.00028385139 -514.26813 0 577500 -514.26813 -514.26813 9.8854588e-06 1.0826139e-05 1.17611e-05 7.0691377e-06 -514.26813 0 577600 -514.26813 -514.26813 -1.7597527e-08 -1.6914186e-08 -2.2908013e-08 -1.2970382e-08 -514.26813 0 577604 -514.26813 -514.26813 1.2832913e-08 -1.153468e-08 1.5953985e-08 3.4079432e-08 -514.26813 0 Loop time of 0.908981 on 1 procs for 781 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 = -514.264313429 -514.268125127 -514.268125127 Force two-norm initial, final = 1.0301 3.76078e-11 Force max component initial, final = 0.962579 2.69403e-11 Final line search alpha, max atom move = 1 2.69403e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75984 | 0.75984 | 0.75984 | 0.0 | 83.59 Neigh | 0.040761 | 0.040761 | 0.040761 | 0.0 | 4.48 Comm | 0.027059 | 0.027059 | 0.027059 | 0.0 | 2.98 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.09 Other | | 0.08036 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 577604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577604 -514.20994 -514.20994 228.22146 -62.261624 -96.705365 843.63136 -514.20994 0 577700 -514.21185 -514.21185 -3.2914171 -3.5474528 -14.216941 7.8901426 -514.21185 0 577800 -514.21185 -514.21185 -2.8947689 1.3515727 -7.4322977 -2.6035818 -514.21185 0 577900 -514.21185 -514.21185 -0.12225153 0.14864218 -0.43911536 -0.076281424 -514.21185 0 578000 -514.21185 -514.21185 -0.076585779 -0.14339507 -0.21430992 0.12794765 -514.21185 0 578100 -514.21185 -514.21185 -0.030576586 -0.018653546 -0.049704637 -0.023371576 -514.21185 0 578200 -514.21185 -514.21185 -0.0024947888 -0.0042657838 0.0013990754 -0.0046176581 -514.21185 0 578300 -514.21185 -514.21185 -0.0016235796 0.0001636776 -0.0025347259 -0.0024996906 -514.21185 0 578310 -514.21185 -514.21185 0.00045714132 0.00045303632 0.00041435581 0.00050403185 -514.21185 0 Loop time of 0.806481 on 1 procs for 706 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 = -514.209936236 -514.211850604 -514.211850604 Force two-norm initial, final = 0.719003 1.12328e-06 Force max component initial, final = 0.66707 3.98535e-07 Final line search alpha, max atom move = 1 3.98535e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68072 | 0.68072 | 0.68072 | 0.0 | 84.41 Neigh | 0.029399 | 0.029399 | 0.029399 | 0.0 | 3.65 Comm | 0.023593 | 0.023593 | 0.023593 | 0.0 | 2.93 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.09 Other | | 0.07187 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 578310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578310 -514.17559 -514.17559 99.246942 -118.53793 -86.811335 503.09009 -514.17559 0 578400 -514.17626 -514.17626 -1.8305301 -3.4224732 -3.4817595 1.4126425 -514.17626 0 578500 -514.17626 -514.17626 -0.3370279 -0.96749312 0.0064856029 -0.050076165 -514.17626 0 578600 -514.17626 -514.17626 -0.10217909 -0.086271443 -0.097406207 -0.12285963 -514.17626 0 578700 -514.17626 -514.17626 -0.0064643281 -0.0258273 -0.020038997 0.026473313 -514.17626 0 578800 -514.17626 -514.17626 5.9323225e-05 5.6583664e-05 6.0996867e-05 6.0389146e-05 -514.17626 0 578900 -514.17626 -514.17626 1.9237807e-08 5.5200021e-09 5.4254836e-08 -2.0614175e-09 -514.17626 0 578935 -514.17626 -514.17626 -1.7169128e-08 -1.9078217e-08 -5.3736307e-08 2.130714e-08 -514.17626 0 Loop time of 0.727362 on 1 procs for 625 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 = -514.175594682 -514.176263837 -514.176263837 Force two-norm initial, final = 0.440794 4.83929e-11 Force max component initial, final = 0.397857 4.24995e-11 Final line search alpha, max atom move = 1 4.24995e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61469 | 0.61469 | 0.61469 | 0.0 | 84.51 Neigh | 0.025344 | 0.025344 | 0.025344 | 0.0 | 3.48 Comm | 0.021194 | 0.021194 | 0.021194 | 0.0 | 2.91 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.09 Other | | 0.06531 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 578935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578935 -514.15935 -514.15935 53.590811 -84.404326 -38.721692 283.89845 -514.15935 0 579000 -514.15953 -514.15953 -3.6975766 6.1683685 -16.233851 -1.0272478 -514.15953 0 579100 -514.15953 -514.15953 -0.57575417 -0.67358944 -0.58791683 -0.46575623 -514.15953 0 579200 -514.15953 -514.15953 0.0063897197 0.025871339 0.0067016726 -0.013403853 -514.15953 0 579300 -514.15953 -514.15953 -0.0064797955 -0.0063386219 -0.006099738 -0.0070010267 -514.15953 0 579400 -514.15953 -514.15953 -3.2344594e-06 -3.3122995e-06 -2.6542616e-06 -3.7368171e-06 -514.15953 0 579441 -514.15953 -514.15953 1.4155672e-08 2.6217667e-08 7.2790065e-09 8.9703418e-09 -514.15953 0 Loop time of 0.54291 on 1 procs for 506 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 = -514.159352566 -514.159534097 -514.159534097 Force two-norm initial, final = 0.247874 1.00279e-10 Force max component initial, final = 0.224528 4.28812e-11 Final line search alpha, max atom move = 1 4.28812e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46496 | 0.46496 | 0.46496 | 0.0 | 85.64 Neigh | 0.012952 | 0.012952 | 0.012952 | 0.0 | 2.39 Comm | 0.015655 | 0.015655 | 0.015655 | 0.0 | 2.88 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.09 Other | | 0.04874 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 579441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579441 -514.16128 -514.16128 64.980648 51.14488 37.238104 106.55896 -514.16128 0 579500 -514.16132 -514.16132 -0.28651935 0.86463722 -0.84378404 -0.88041124 -514.16132 0 579600 -514.16132 -514.16132 0.17441061 0.40046374 0.67076004 -0.54799194 -514.16132 0 579700 -514.16132 -514.16132 -0.019061376 -0.01271247 0.057096166 -0.10156783 -514.16132 0 579800 -514.16132 -514.16132 -0.025090557 -0.028459705 -0.030933478 -0.015878487 -514.16132 0 579900 -514.16132 -514.16132 -1.4645035e-06 -9.4629345e-05 7.1270343e-05 1.8965492e-05 -514.16132 0 580000 -514.16132 -514.16132 1.5421913e-08 -6.179489e-07 6.7345889e-07 -9.2442517e-09 -514.16132 0 580041 -514.16132 -514.16132 -1.1277252e-08 1.4089136e-07 -1.2026917e-07 -5.4453954e-08 -514.16132 0 Loop time of 0.667248 on 1 procs for 600 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 = -514.161280948 -514.161320086 -514.161320086 Force two-norm initial, final = 0.104346 1.55795e-10 Force max component initial, final = 0.0842776 1.11434e-10 Final line search alpha, max atom move = 1 1.11434e-10 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57636 | 0.57636 | 0.57636 | 0.0 | 86.38 Neigh | 0.01102 | 0.01102 | 0.01102 | 0.0 | 1.65 Comm | 0.018826 | 0.018826 | 0.018826 | 0.0 | 2.82 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.09 Other | | 0.06031 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4405 ave 4405 max 4405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 580041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580041 -514.18201 -514.18201 32.73228 136.05841 99.423883 -137.28545 -514.18201 0 580100 -514.18219 -514.18219 2.2738961 4.4442753 2.0534897 0.32392321 -514.18219 0 580200 -514.1822 -514.1822 2.938793 2.2318516 3.4861001 3.0984275 -514.1822 0 580300 -514.1822 -514.1822 1.1113168 2.7386144 1.3498699 -0.75453388 -514.1822 0 580400 -514.1822 -514.1822 -0.51029976 -0.61062424 -0.48426648 -0.43600855 -514.1822 0 580500 -514.1822 -514.1822 -0.0022261909 -0.0020887495 -0.0024650178 -0.0021248054 -514.1822 0 580600 -514.1822 -514.1822 -1.2167958e-05 -1.4958867e-05 3.6060321e-06 -2.5151038e-05 -514.1822 0 580614 -514.1822 -514.1822 -2.9316889e-05 -2.7032025e-05 -3.0061171e-05 -3.0857469e-05 -514.1822 0 Loop time of 0.677403 on 1 procs for 573 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 = -514.182006395 -514.182195986 -514.182195986 Force two-norm initial, final = 0.190896 4.04811e-08 Force max component initial, final = 0.108583 2.44071e-08 Final line search alpha, max atom move = 1 2.44071e-08 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58401 | 0.58401 | 0.58401 | 0.0 | 86.21 Neigh | 0.011477 | 0.011477 | 0.011477 | 0.0 | 1.69 Comm | 0.019104 | 0.019104 | 0.019104 | 0.0 | 2.82 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.09 Other | | 0.06203 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 580614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580614 -514.22234 -514.22234 -82.324452 102.99349 116.42424 -466.39108 -514.22234 0 580700 -514.2232 -514.2232 -3.0278088 -1.2239531 -35.053763 27.194289 -514.2232 0 580800 -514.22321 -514.22321 -0.75059687 -1.388278 -0.76772349 -0.095789141 -514.22321 0 580900 -514.22321 -514.22321 -0.27466395 -0.21535742 -0.23535237 -0.37328207 -514.22321 0 581000 -514.22321 -514.22321 -0.0071525231 0.092941065 -0.036468635 -0.077929999 -514.22321 0 581100 -514.22321 -514.22321 5.7749266e-05 -5.1340936e-05 -7.1442184e-05 0.00029603092 -514.22321 0 581191 -514.22321 -514.22321 -3.0538114e-08 4.2043544e-07 9.3024151e-08 -6.0507394e-07 -514.22321 0 Loop time of 0.656208 on 1 procs for 577 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 = -514.222340987 -514.223211285 -514.223211285 Force two-norm initial, final = 0.421698 8.07452e-10 Force max component initial, final = 0.368884 4.78589e-10 Final line search alpha, max atom move = 1 4.78589e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55121 | 0.55121 | 0.55121 | 0.0 | 84.00 Neigh | 0.027994 | 0.027994 | 0.027994 | 0.0 | 4.27 Comm | 0.01933 | 0.01933 | 0.01933 | 0.0 | 2.95 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.09 Other | | 0.05696 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 581191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581191 -514.28435 -514.28435 -248.72151 26.357751 103.0321 -875.55438 -514.28435 0 581200 -514.28646 -514.28646 87.576379 200.58579 20.995804 41.147546 -514.28646 0 581300 -514.28678 -514.28678 -5.5345448 -4.8739574 -0.90968911 -10.819988 -514.28678 0 581400 -514.28678 -514.28678 -14.360729 -11.720184 -19.635723 -11.726282 -514.28678 0 581500 -514.28679 -514.28679 0.35909099 0.19922463 0.29264916 0.58539919 -514.28679 0 581600 -514.28679 -514.28679 -0.057836773 -0.29102228 0.25795527 -0.14044331 -514.28679 0 581700 -514.28679 -514.28679 -0.027787451 0.051234026 -0.17015968 0.035563303 -514.28679 0 581800 -514.28679 -514.28679 -0.079800343 -0.10252103 -0.0045072343 -0.13237276 -514.28679 0 581900 -514.28679 -514.28679 6.2821117e-05 0.0077943989 0.0082965015 -0.015902437 -514.28679 0 582000 -514.28679 -514.28679 1.6475594e-06 0.00012836245 -0.00012903306 5.613283e-06 -514.28679 0 582010 -514.28679 -514.28679 6.0074802e-06 2.3390594e-05 -3.3262152e-05 2.7893999e-05 -514.28679 0 Loop time of 0.951001 on 1 procs for 819 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 = -514.284348465 -514.286786889 -514.286786889 Force two-norm initial, final = 0.744628 4.30757e-08 Force max component initial, final = 0.692453 2.63004e-08 Final line search alpha, max atom move = 1 2.63004e-08 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77701 | 0.77701 | 0.77701 | 0.0 | 81.70 Neigh | 0.063258 | 0.063258 | 0.063258 | 0.0 | 6.65 Comm | 0.028864 | 0.028864 | 0.028864 | 0.0 | 3.04 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.09 Other | | 0.08088 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 128 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 : 582010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582010 -514.37108 -514.37108 -354.03277 73.726904 115.6535 -1251.4787 -514.37108 0 582100 -514.37537 -514.37537 0.53995947 39.333552 11.651338 -49.365012 -514.37537 0 582200 -514.37539 -514.37539 0.73796578 0.56473816 0.62165452 1.0275047 -514.37539 0 582300 -514.37539 -514.37539 0.12483758 -0.44634635 0.18389892 0.63696016 -514.37539 0 582400 -514.37539 -514.37539 0.00083599521 0.014378232 0.010840837 -0.022711084 -514.37539 0 582500 -514.37539 -514.37539 2.4878272e-07 2.7025785e-06 -1.0179656e-06 -9.3826476e-07 -514.37539 0 582578 -514.37539 -514.37539 -8.5302003e-08 -6.1334353e-07 4.0437388e-07 -4.6936358e-08 -514.37539 0 Loop time of 0.671812 on 1 procs for 568 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 = -514.371081724 -514.375394053 -514.375394053 Force two-norm initial, final = 1.05324 5.85293e-10 Force max component initial, final = 0.989574 4.84857e-10 Final line search alpha, max atom move = 1 4.84857e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54772 | 0.54772 | 0.54772 | 0.0 | 81.53 Neigh | 0.045567 | 0.045567 | 0.045567 | 0.0 | 6.78 Comm | 0.020394 | 0.020394 | 0.020394 | 0.0 | 3.04 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.09 Other | | 0.05744 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 582578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582578 -514.48246 -514.48246 -315.63305 329.13794 177.49175 -1453.5288 -514.48246 0 582600 -514.48744 -514.48744 -132.2507 -195.51807 94.758686 -295.99271 -514.48744 0 582700 -514.48802 -514.48802 -1.8167426 -11.34222 2.8776997 3.0142928 -514.48802 0 582800 -514.48802 -514.48802 1.0013005 -2.3625628 1.7796481 3.5868163 -514.48802 0 582900 -514.48803 -514.48803 0.10204741 -0.93161839 -0.0031706691 1.2409313 -514.48803 0 583000 -514.48803 -514.48803 -0.089675239 -0.10154146 -0.096977427 -0.070506833 -514.48803 0 583100 -514.48803 -514.48803 -0.01954738 -0.019742085 0.089126885 -0.12802694 -514.48803 0 583200 -514.48803 -514.48803 -0.033370632 -0.028077466 -0.023138857 -0.048895572 -514.48803 0 583300 -514.48803 -514.48803 0.025356451 0.026483097 0.026039128 0.023547128 -514.48803 0 583400 -514.48803 -514.48803 -3.780326e-05 -3.7093167e-05 -3.8224979e-05 -3.8091634e-05 -514.48803 0 583500 -514.48803 -514.48803 -5.7944547e-09 -1.2796371e-07 8.42247e-08 2.6355641e-08 -514.48803 0 583505 -514.48803 -514.48803 -1.045851e-07 -2.3028353e-07 -6.0501252e-09 -7.7421647e-08 -514.48803 0 Loop time of 1.07795 on 1 procs for 927 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 = -514.482459696 -514.488025233 -514.488025233 Force two-norm initial, final = 1.24948 1.97544e-10 Force max component initial, final = 1.14904 1.81982e-10 Final line search alpha, max atom move = 1 1.81982e-10 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9045 | 0.9045 | 0.9045 | 0.0 | 83.91 Neigh | 0.044923 | 0.044923 | 0.044923 | 0.0 | 4.17 Comm | 0.031728 | 0.031728 | 0.031728 | 0.0 | 2.94 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.09 Other | | 0.09564 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 583505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583505 -514.61411 -514.61411 -218.71964 652.63502 238.57941 -1547.3734 -514.61411 0 583600 -514.62037 -514.62037 -8.503922 18.612967 10.520204 -54.644937 -514.62037 0 583700 -514.62047 -514.62047 8.0503211 3.8200987 26.569453 -6.2385886 -514.62047 0 583800 -514.62048 -514.62048 3.5643318 3.72422 0.048999106 6.9197762 -514.62048 0 583900 -514.62048 -514.62048 0.085294509 0.41086076 -0.39430862 0.23933139 -514.62048 0 584000 -514.62048 -514.62048 0.080583313 0.01768254 0.026145954 0.19792145 -514.62048 0 584100 -514.62048 -514.62048 0.014859465 0.012344396 0.039744089 -0.0075100905 -514.62048 0 584200 -514.62048 -514.62048 0.0069669874 0.027691405 -0.00038040022 -0.0064100425 -514.62048 0 584300 -514.62048 -514.62048 1.2399255e-06 -2.6097323e-07 2.5212208e-06 1.459529e-06 -514.62048 0 584400 -514.62048 -514.62048 1.2478573e-09 -1.1445625e-07 1.0733669e-07 1.0863134e-08 -514.62048 0 584412 -514.62048 -514.62048 -4.5959634e-08 -1.0293447e-07 2.4907498e-08 -5.9851931e-08 -514.62048 0 Loop time of 1.10926 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 = -514.614108263 -514.620475558 -514.620475558 Force two-norm initial, final = 1.40424 9.6534e-11 Force max component initial, final = 1.22294 8.13196e-11 Final line search alpha, max atom move = 1 8.13196e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91347 | 0.91347 | 0.91347 | 0.0 | 82.35 Neigh | 0.06311 | 0.06311 | 0.06311 | 0.0 | 5.69 Comm | 0.033601 | 0.033601 | 0.033601 | 0.0 | 3.03 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.09 Other | | 0.09794 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 114 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 : 584412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584412 -514.76154 -514.76154 -236.48589 784.47775 227.02478 -1720.9602 -514.76154 0 584500 -514.76936 -514.76936 7.8477187 57.001281 17.306296 -50.764421 -514.76936 0 584600 -514.76954 -514.76954 34.034677 34.260659 35.346147 32.497225 -514.76954 0 584700 -514.76958 -514.76958 13.090699 16.956595 16.982965 5.3325375 -514.76958 0 584800 -514.76961 -514.76961 -3.9589723 1.385303 -4.5715414 -8.6906784 -514.76961 0 584900 -514.76961 -514.76961 -0.16357405 0.13205344 -0.30717137 -0.31560421 -514.76961 0 585000 -514.76961 -514.76961 0.010028432 -0.0036185453 0.029911362 0.0037924798 -514.76961 0 585100 -514.76961 -514.76961 0.015882895 0.0083489479 0.022185759 0.017113978 -514.76961 0 585162 -514.76961 -514.76961 -0.00010249726 -8.0584199e-05 -0.00018567507 -4.123252e-05 -514.76961 0 Loop time of 1.07687 on 1 procs for 750 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 = -514.761538097 -514.769613455 -514.769613455 Force two-norm initial, final = 1.57461 3.27163e-07 Force max component initial, final = 1.35991 1.46699e-07 Final line search alpha, max atom move = 1 1.46699e-07 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74363 | 0.74363 | 0.74363 | 0.0 | 69.05 Neigh | 0.21321 | 0.21321 | 0.21321 | 0.0 | 19.80 Comm | 0.038849 | 0.038849 | 0.038849 | 0.0 | 3.61 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.07 Other | | 0.08022 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 406 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585162 -514.9224 -514.9224 -377.80761 681.7947 143.54276 -1958.7603 -514.9224 0 585200 -514.9323 -514.9323 -55.706846 -89.923955 -60.991327 -16.205256 -514.9323 0 585300 -514.93268 -514.93268 -31.565138 -1.5277945 -12.930918 -80.236702 -514.93268 0 585400 -514.93275 -514.93275 -8.3519049 -1.4003095 -0.36015829 -23.295247 -514.93275 0 585500 -514.93276 -514.93276 -5.4214078 -1.0968891 -1.1475639 -14.01977 -514.93276 0 585600 -514.93277 -514.93277 -0.28866313 -1.2904781 0.33093122 0.093557483 -514.93277 0 585700 -514.93277 -514.93277 0.72948134 0.60394014 1.3539434 0.23056047 -514.93277 0 585800 -514.93277 -514.93277 -0.14622875 -0.057677922 -0.30659912 -0.074409212 -514.93277 0 585900 -514.93277 -514.93277 -0.11584668 -0.10665851 -0.15172401 -0.08915751 -514.93277 0 586000 -514.93277 -514.93277 -0.00030396835 -0.00026056609 -0.00032482758 -0.00032651138 -514.93277 0 586035 -514.93277 -514.93277 5.3422574e-06 9.149152e-06 3.9374441e-06 2.9401761e-06 -514.93277 0 Loop time of 1.20972 on 1 procs for 873 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 = -514.922404641 -514.932766356 -514.932766356 Force two-norm initial, final = 1.72228 2.74258e-08 Force max component initial, final = 1.54753 7.22414e-09 Final line search alpha, max atom move = 1 7.22414e-09 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82841 | 0.82841 | 0.82841 | 0.0 | 68.48 Neigh | 0.24887 | 0.24887 | 0.24887 | 0.0 | 20.57 Comm | 0.043859 | 0.043859 | 0.043859 | 0.0 | 3.63 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.08 Other | | 0.08742 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 484 Dangerous builds = 411 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586035 -515.09187 -515.09187 -529.88301 443.8626 78.798199 -2112.3098 -515.09187 0 586100 -515.1034 -515.1034 40.069156 78.189255 -25.254917 67.273131 -515.1034 0 586200 -515.10363 -515.10363 -0.39886469 1.8906552 -1.973957 -1.1132922 -515.10363 0 586300 -515.10363 -515.10363 1.09964 0.52221803 2.2735548 0.50314705 -515.10363 0 586400 -515.10363 -515.10363 -2.2357504 -3.0038758 -4.3079338 0.60455829 -515.10363 0 586500 -515.10363 -515.10363 0.088126868 0.049775487 0.11518163 0.099423486 -515.10363 0 586600 -515.10363 -515.10363 0.0037471968 0.01500237 -0.00094513053 -0.0028156488 -515.10363 0 586700 -515.10363 -515.10363 0.0014178394 0.0020912695 0.0010641546 0.0010980939 -515.10363 0 586748 -515.10363 -515.10363 -8.8189896e-06 0.00037443373 -0.00073066098 0.00032977029 -515.10363 0 Loop time of 0.853972 on 1 procs for 713 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 = -515.091872959 -515.103632191 -515.103632191 Force two-norm initial, final = 1.79323 7.20752e-07 Force max component initial, final = 1.66843 5.76972e-07 Final line search alpha, max atom move = 1 5.76972e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70202 | 0.70202 | 0.70202 | 0.0 | 82.21 Neigh | 0.051683 | 0.051683 | 0.051683 | 0.0 | 6.05 Comm | 0.025659 | 0.025659 | 0.025659 | 0.0 | 3.00 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.08 Other | | 0.07372 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 Neighbor list builds = 99 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 : 586748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586748 -515.26044 -515.26044 -643.26956 149.79567 46.989749 -2126.5941 -515.26044 0 586800 -515.27197 -515.27197 211.13844 197.2094 289.99759 146.20834 -515.27197 0 586900 -515.27228 -515.27228 -19.889843 -13.226809 -7.066912 -39.375808 -515.27228 0 587000 -515.2723 -515.2723 4.4616729 7.6274527 7.2182337 -1.4606676 -515.2723 0 587100 -515.2723 -515.2723 -0.16399927 -0.32831117 -0.34338303 0.17969638 -515.2723 0 587200 -515.2723 -515.2723 0.00069563866 0.011523947 0.042800755 -0.052237786 -515.2723 0 587300 -515.2723 -515.2723 0.0033114122 0.0085377708 -0.0012127742 0.00260924 -515.2723 0 587400 -515.2723 -515.2723 -1.606122e-05 7.3983828e-05 -0.00015214822 2.9980731e-05 -515.2723 0 587449 -515.2723 -515.2723 3.5147799e-05 6.9944577e-05 3.472688e-05 7.7193999e-07 -515.2723 0 Loop time of 0.874226 on 1 procs for 701 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 = -515.260438176 -515.27229783 -515.27229783 Force two-norm initial, final = 1.77384 6.95923e-08 Force max component initial, final = 1.67919 5.51987e-08 Final line search alpha, max atom move = 1 5.51987e-08 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69346 | 0.69346 | 0.69346 | 0.0 | 79.32 Neigh | 0.080185 | 0.080185 | 0.080185 | 0.0 | 9.17 Comm | 0.027375 | 0.027375 | 0.027375 | 0.0 | 3.13 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.09 Other | | 0.07227 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 Neighbor list builds = 157 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587449 -515.417 -515.417 -719.8591 -153.16549 28.828783 -2035.2406 -515.417 0 587500 -515.42799 -515.42799 -72.99715 4.9631769 -170.46084 -53.493791 -515.42799 0 587600 -515.42821 -515.42821 -2.5767111 -6.9012674 -2.1606859 1.3318201 -515.42821 0 587700 -515.42822 -515.42822 1.3023467 0.25570826 0.43602341 3.2153083 -515.42822 0 587800 -515.42822 -515.42822 0.36326771 0.26837575 0.10603346 0.71539393 -515.42822 0 587900 -515.42822 -515.42822 0.19553866 -0.33642376 0.68583093 0.23720881 -515.42822 0 588000 -515.42822 -515.42822 0.001351998 -0.00080084786 0.0019464304 0.0029104116 -515.42822 0 Loop time of 0.647539 on 1 procs for 551 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 = -515.416995541 -515.42821773 -515.42821773 Force two-norm initial, final = 1.70077 1.21739e-05 Force max component initial, final = 1.60651 2.41802e-06 Final line search alpha, max atom move = 1 2.41802e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52541 | 0.52541 | 0.52541 | 0.0 | 81.14 Neigh | 0.048491 | 0.048491 | 0.048491 | 0.0 | 7.49 Comm | 0.019632 | 0.019632 | 0.019632 | 0.0 | 3.03 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.08 Other | | 0.05337 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 Neighbor list builds = 94 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 : 588000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588000 -515.55129 -515.55129 -730.61341 -400.62135 23.365114 -1814.584 -515.55129 0 588100 -515.56087 -515.56087 -8.1833516 -9.7141145 -7.0658478 -7.7700924 -515.56087 0 588200 -515.56088 -515.56088 -2.7340526 -4.5414415 -4.189299 0.52858258 -515.56088 0 588300 -515.56088 -515.56088 0.32004964 1.4253479 0.31545299 -0.78065192 -515.56088 0 588400 -515.56088 -515.56088 -0.62474377 0.27341559 -1.7325019 -0.415145 -515.56088 0 588500 -515.56088 -515.56088 -0.042577768 -0.21836198 0.15162041 -0.060991735 -515.56088 0 588600 -515.56088 -515.56088 -0.00049960414 0.0048219632 -0.0042129184 -0.0021078573 -515.56088 0 588700 -515.56088 -515.56088 0.00098707142 -0.0042243809 0.0062861379 0.00089945725 -515.56088 0 588800 -515.56088 -515.56088 2.3834119e-06 8.4284488e-07 8.3066431e-07 5.4767264e-06 -515.56088 0 588869 -515.56088 -515.56088 1.5732112e-08 1.9473975e-08 2.8705839e-10 2.7435301e-08 -515.56088 0 Loop time of 1.04239 on 1 procs for 869 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 = -515.551285497 -515.56088482 -515.56088482 Force two-norm initial, final = 1.55077 4.4359e-11 Force max component initial, final = 1.43183 2.165e-11 Final line search alpha, max atom move = 1 2.165e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87242 | 0.87242 | 0.87242 | 0.0 | 83.69 Neigh | 0.045713 | 0.045713 | 0.045713 | 0.0 | 4.39 Comm | 0.030878 | 0.030878 | 0.030878 | 0.0 | 2.96 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.09 Other | | 0.09226 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20138 ave 20138 max 20138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20138 Ave neighs/atom = 173.603 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 : 588869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588869 -515.65105 -515.65105 -551.24564 -491.65531 92.634684 -1254.7163 -515.65105 0 588900 -515.6563 -515.6563 -12.442162 -19.0056 -17.38914 -0.93174512 -515.6563 0 589000 -515.65652 -515.65652 -1.0042013 1.1957797 -1.001327 -3.2070568 -515.65652 0 589100 -515.65654 -515.65654 -1.1793119 -1.6555828 -1.1761482 -0.70620478 -515.65654 0 589200 -515.65654 -515.65654 -2.3614148 -2.268265 -2.499082 -2.3168973 -515.65654 0 589300 -515.65654 -515.65654 0.0097708164 0.046268565 -0.1064507 0.089494588 -515.65654 0 589400 -515.65654 -515.65654 0.00066422773 0.00064185372 0.00065635367 0.00069447579 -515.65654 0 589500 -515.65654 -515.65654 3.5022998e-07 1.6381263e-06 1.3170887e-05 -1.3758324e-05 -515.65654 0 589600 -515.65654 -515.65654 -4.275571e-08 -1.4528472e-07 -1.6979485e-07 1.8681244e-07 -515.65654 0 589653 -515.65654 -515.65654 -7.674339e-11 -5.2468498e-08 -1.1652211e-08 6.3890479e-08 -515.65654 0 Loop time of 0.937338 on 1 procs for 784 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 = -515.651048145 -515.656536079 -515.656536079 Force two-norm initial, final = 1.13294 6.6944e-11 Force max component initial, final = 0.989713 5.0398e-11 Final line search alpha, max atom move = 1 5.0398e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7818 | 0.7818 | 0.7818 | 0.0 | 83.41 Neigh | 0.044212 | 0.044212 | 0.044212 | 0.0 | 4.72 Comm | 0.027622 | 0.027622 | 0.027622 | 0.0 | 2.95 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.09 Other | | 0.08271 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20146 ave 20146 max 20146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20146 Ave neighs/atom = 173.672 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 : 589653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589653 -515.69884 -515.69884 -155.84184 -420.8163 254.33647 -301.04568 -515.69884 0 589700 -515.70016 -515.70016 -38.885397 -29.347788 -57.028345 -30.280058 -515.70016 0 589800 -515.7002 -515.7002 -4.5323145 11.347246 8.8829698 -33.827159 -515.7002 0 589900 -515.70022 -515.70022 8.7954857 11.765224 12.001536 2.6196976 -515.70022 0 590000 -515.70022 -515.70022 7.4881166 2.16989 2.0956098 18.19885 -515.70022 0 590100 -515.70023 -515.70023 0.068571622 -0.51437245 0.23821323 0.48187409 -515.70023 0 590200 -515.70023 -515.70023 0.088738818 0.054705262 0.11211411 0.099397078 -515.70023 0 590266 -515.70023 -515.70023 -0.00030189768 0.0017452474 0.0070936309 -0.0097445713 -515.70023 0 Loop time of 0.802866 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 = -515.69884343 -515.700228256 -515.700228256 Force two-norm initial, final = 0.4977 9.6651e-06 Force max component initial, final = 0.331856 7.6845e-06 Final line search alpha, max atom move = 1 7.6845e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5918 | 0.5918 | 0.5918 | 0.0 | 73.71 Neigh | 0.12095 | 0.12095 | 0.12095 | 0.0 | 15.06 Comm | 0.027213 | 0.027213 | 0.027213 | 0.0 | 3.39 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.08 Other | | 0.06213 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20162 ave 20162 max 20162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20162 Ave neighs/atom = 173.81 Neighbor list builds = 237 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590266 -515.68922 -515.68922 233.4222 -374.15478 435.19797 639.22341 -515.68922 0 590300 -515.69059 -515.69059 17.167781 26.022753 6.7746972 18.705892 -515.69059 0 590400 -515.69065 -515.69065 -2.3391692 -9.1100845 -1.0745398 3.1671168 -515.69065 0 590500 -515.69065 -515.69065 3.4322283 6.5600929 -0.75595284 4.4925449 -515.69065 0 590600 -515.69065 -515.69065 -0.45225428 -0.24413973 -0.55716018 -0.55546293 -515.69065 0 590700 -515.69065 -515.69065 -0.023196056 -0.028387337 -0.035186831 -0.0060139994 -515.69065 0 590768 -515.69065 -515.69065 -0.0039439864 0.0098022521 -0.032799252 0.01116504 -515.69065 0 Loop time of 0.603018 on 1 procs for 502 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 = -515.689224154 -515.690650447 -515.690650447 Force two-norm initial, final = 0.705162 2.88201e-05 Force max component initial, final = 0.504062 2.58618e-05 Final line search alpha, max atom move = 1 2.58618e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51128 | 0.51128 | 0.51128 | 0.0 | 84.79 Neigh | 0.019283 | 0.019283 | 0.019283 | 0.0 | 3.20 Comm | 0.017436 | 0.017436 | 0.017436 | 0.0 | 2.89 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.10 Other | | 0.05431 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4390 ave 4390 max 4390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 Neighbor list builds = 39 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 : 590768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590768 -515.63765 -515.63765 406.85825 -457.60447 567.12609 1111.0531 -515.63765 0 590800 -515.64044 -515.64044 -16.071029 -4.6203405 -31.328731 -12.264016 -515.64044 0 590900 -515.64059 -515.64059 -0.51731038 0.66807093 -3.0115288 0.79152676 -515.64059 0 591000 -515.64059 -515.64059 0.50940094 0.53606852 0.37728085 0.61485345 -515.64059 0 591100 -515.64059 -515.64059 0.00087467526 -0.0011614449 0.0032177765 0.00056769414 -515.64059 0 591200 -515.64059 -515.64059 -8.1625289e-08 3.6390585e-06 -3.6313185e-06 -2.526159e-07 -515.64059 0 591256 -515.64059 -515.64059 6.095337e-08 1.1794571e-07 3.3646528e-07 -2.7155088e-07 -515.64059 0 Loop time of 0.58831 on 1 procs for 488 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 = -515.637646461 -515.640585746 -515.640585746 Force two-norm initial, final = 1.08777 3.54548e-10 Force max component initial, final = 0.87621 2.65332e-10 Final line search alpha, max atom move = 1 2.65332e-10 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.485 | 0.485 | 0.485 | 0.0 | 82.44 Neigh | 0.033189 | 0.033189 | 0.033189 | 0.0 | 5.64 Comm | 0.017783 | 0.017783 | 0.017783 | 0.0 | 3.02 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.09 Other | | 0.0517 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20158 ave 20158 max 20158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20158 Ave neighs/atom = 173.776 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 : 591256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591256 -515.56141 -515.56141 386.57527 -622.89764 620.09423 1162.5292 -515.56141 0 591300 -515.5648 -515.5648 24.008281 63.273099 28.340571 -19.588828 -515.5648 0 591400 -515.56487 -515.56487 0.81230501 0.67773825 0.37579463 1.3833821 -515.56487 0 591500 -515.56487 -515.56487 0.31010944 1.0301076 -0.40687871 0.30709939 -515.56487 0 591600 -515.56487 -515.56487 0.013642382 0.017425964 0.043754473 -0.020253291 -515.56487 0 591604 -515.56487 -515.56487 0.028477901 0.031537855 0.027844472 0.026051376 -515.56487 0 Loop time of 0.406232 on 1 procs for 348 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 = -515.561412988 -515.564869473 -515.564869473 Force two-norm initial, final = 1.1948 4.808e-05 Force max component initial, final = 0.916958 2.48884e-05 Final line search alpha, max atom move = 1 2.48884e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33488 | 0.33488 | 0.33488 | 0.0 | 82.44 Neigh | 0.024121 | 0.024121 | 0.024121 | 0.0 | 5.94 Comm | 0.012156 | 0.012156 | 0.012156 | 0.0 | 2.99 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.09 Other | | 0.03466 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20146 ave 20146 max 20146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20146 Ave neighs/atom = 173.672 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 : 591604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591604 -515.4718 -515.4718 319.07793 -721.35252 588.1221 1090.4642 -515.4718 0 591700 -515.47511 -515.47511 -0.73349963 -1.5897433 -2.0116081 1.4008525 -515.47511 0 591800 -515.47512 -515.47512 -5.546471 -6.1711116 -4.3440586 -6.1242428 -515.47512 0 591900 -515.47512 -515.47512 0.14051233 0.091132302 0.16002081 0.17038388 -515.47512 0 591990 -515.47512 -515.47512 0.021458253 0.059558291 0.11795455 -0.11313808 -515.47512 0 Loop time of 0.473152 on 1 procs for 386 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 = -515.471796131 -515.47511985 -515.47511985 Force two-norm initial, final = 1.17792 0.000139108 Force max component initial, final = 0.860249 9.30404e-05 Final line search alpha, max atom move = 1 9.30404e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38864 | 0.38864 | 0.38864 | 0.0 | 82.14 Neigh | 0.028782 | 0.028782 | 0.028782 | 0.0 | 6.08 Comm | 0.014284 | 0.014284 | 0.014284 | 0.0 | 3.02 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.08 Other | | 0.04099 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20142 ave 20142 max 20142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20142 Ave neighs/atom = 173.638 Neighbor list builds = 60 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 : 591990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591990 -515.37773 -515.37773 285.62665 -653.02802 508.7414 1001.1666 -515.37773 0 592000 -515.38042 -515.38042 -33.262851 -48.520491 -27.434694 -23.833367 -515.38042 0 592100 -515.38071 -515.38071 -3.2630456 -2.3093416 -2.2280298 -5.2517654 -515.38071 0 592200 -515.38071 -515.38071 -0.049008749 0.62997632 -0.50160845 -0.27539411 -515.38071 0 592300 -515.38071 -515.38071 -0.14459288 -0.19453537 0.4051067 -0.64434998 -515.38071 0 592400 -515.38071 -515.38071 0.12103427 0.066756385 0.14573089 0.15061553 -515.38071 0 592500 -515.38071 -515.38071 6.8076769e-05 -0.00021434501 0.0021757038 -0.0017571285 -515.38071 0 592600 -515.38071 -515.38071 -4.2908716e-06 -1.4196144e-06 -1.1514271e-05 6.1270168e-08 -515.38071 0 592700 -515.38071 -515.38071 1.0722554e-08 7.3087e-09 2.7559689e-08 -2.7007264e-09 -515.38071 0 Loop time of 0.822652 on 1 procs for 710 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 = -515.377725279 -515.380709732 -515.380709732 Force two-norm initial, final = 1.07389 3.50966e-11 Force max component initial, final = 0.789901 2.1742e-11 Final line search alpha, max atom move = 1 2.1742e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69586 | 0.69586 | 0.69586 | 0.0 | 84.59 Neigh | 0.029598 | 0.029598 | 0.029598 | 0.0 | 3.60 Comm | 0.024056 | 0.024056 | 0.024056 | 0.0 | 2.92 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.09 Other | | 0.07224 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 592700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592700 -515.28726 -515.28726 343.31997 -390.45594 426.96771 993.44814 -515.28726 0 592800 -515.29 -515.29 6.635205 8.7257037 31.712855 -20.532944 -515.29 0 592900 -515.29001 -515.29001 -0.27463186 -1.1071116 0.20904505 0.074170961 -515.29001 0 593000 -515.29001 -515.29001 -0.048980162 0.061913196 -0.022712567 -0.18614111 -515.29001 0 593100 -515.29001 -515.29001 0.00062517098 -0.0022314867 0.0076595393 -0.0035525397 -515.29001 0 593200 -515.29001 -515.29001 -2.2672736e-05 -2.9918443e-05 -3.4388282e-05 -3.7114816e-06 -515.29001 0 593300 -515.29001 -515.29001 -2.9790831e-07 6.1567557e-06 -8.3358456e-06 1.285365e-06 -515.29001 0 593336 -515.29001 -515.29001 1.5202462e-08 1.018539e-07 1.3826668e-07 -1.945132e-07 -515.29001 0 Loop time of 0.734372 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 = -515.287263303 -515.290006817 -515.290006817 Force two-norm initial, final = 0.9579 2.59711e-10 Force max component initial, final = 0.783899 1.53477e-10 Final line search alpha, max atom move = 1 1.53477e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62157 | 0.62157 | 0.62157 | 0.0 | 84.64 Neigh | 0.02814 | 0.02814 | 0.02814 | 0.0 | 3.83 Comm | 0.020748 | 0.020748 | 0.020748 | 0.0 | 2.83 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.08 Other | | 0.06316 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20310 ave 20310 max 20310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20310 Ave neighs/atom = 175.086 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 : 593336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593336 -515.20776 -515.20776 443.5358 -43.186313 346.95813 1026.8356 -515.20776 0 593400 -515.21026 -515.21026 -3.1239033 22.915406 -12.916499 -19.370616 -515.21026 0 593500 -515.21027 -515.21027 -0.36520794 -0.91822566 -0.83484433 0.65744619 -515.21027 0 593600 -515.21027 -515.21027 -0.19839264 -0.14104276 -0.21422918 -0.23990599 -515.21027 0 593700 -515.21027 -515.21027 0.0013588698 0.0033230642 0.00055758332 0.0001959618 -515.21027 0 593800 -515.21027 -515.21027 -4.7616767e-06 -6.0630942e-06 -4.545128e-06 -3.676808e-06 -515.21027 0 593888 -515.21027 -515.21027 4.9292355e-08 6.3822638e-08 1.4532506e-08 6.9521921e-08 -515.21027 0 Loop time of 0.642555 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 = -515.207755031 -515.210270128 -515.210270128 Force two-norm initial, final = 0.901899 8.78039e-11 Force max component initial, final = 0.810364 5.48666e-11 Final line search alpha, max atom move = 1 5.48666e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54482 | 0.54482 | 0.54482 | 0.0 | 84.79 Neigh | 0.023251 | 0.023251 | 0.023251 | 0.0 | 3.62 Comm | 0.018045 | 0.018045 | 0.018045 | 0.0 | 2.81 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.09 Other | | 0.05577 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 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 : 593888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593888 -515.14582 -515.14582 496.16786 231.93332 260.05941 996.51084 -515.14582 0 593900 -515.14761 -515.14761 196.85237 173.51152 249.15532 167.89026 -515.14761 0 594000 -515.14788 -515.14788 -3.0746904 -7.2203282 3.4454209 -5.4491638 -515.14788 0 594100 -515.14788 -515.14788 -1.2223211 1.4813392 -2.4231057 -2.7251969 -515.14788 0 594200 -515.14788 -515.14788 0.0014574137 -0.010477953 0.0049508954 0.0098992991 -515.14788 0 594216 -515.14788 -515.14788 0.004911194 0.0073157667 0.008647385 -0.0012295696 -515.14788 0 Loop time of 0.366739 on 1 procs for 328 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 = -515.145820885 -515.147883248 -515.147883248 Force two-norm initial, final = 0.867861 1.7173e-05 Force max component initial, final = 0.786598 6.82773e-06 Final line search alpha, max atom move = 1 6.82773e-06 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30198 | 0.30198 | 0.30198 | 0.0 | 82.34 Neigh | 0.022856 | 0.022856 | 0.022856 | 0.0 | 6.23 Comm | 0.01097 | 0.01097 | 0.01097 | 0.0 | 2.99 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.03 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.09 Other | | 0.03048 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 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 : 594216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594216 -515.10701 -515.10701 441.6711 324.18142 163.99083 836.84105 -515.10701 0 594300 -515.10832 -515.10832 10.693371 10.548928 9.7357495 11.795436 -515.10832 0 594400 -515.10833 -515.10833 -1.6867195 -3.582479 0.12125045 -1.59893 -515.10833 0 594500 -515.10833 -515.10833 -0.13420021 0.085113312 -0.29415243 -0.19356152 -515.10833 0 594589 -515.10833 -515.10833 -0.0020478271 -0.027192178 0.025601733 -0.0045530358 -515.10833 0 Loop time of 0.461574 on 1 procs for 373 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 = -515.107013268 -515.108330173 -515.108330173 Force two-norm initial, final = 0.742526 3.00981e-05 Force max component initial, final = 0.660728 2.14718e-05 Final line search alpha, max atom move = 1 2.14718e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36784 | 0.36784 | 0.36784 | 0.0 | 79.69 Neigh | 0.039662 | 0.039662 | 0.039662 | 0.0 | 8.59 Comm | 0.014381 | 0.014381 | 0.014381 | 0.0 | 3.12 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.09 Other | | 0.03923 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 594589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594589 -515.0957 -515.0957 219.92201 154.22698 42.294362 463.24468 -515.0957 0 594600 -515.09607 -515.09607 -5.2496441 -0.71487126 -13.944445 -1.0896161 -515.09607 0 594700 -515.09619 -515.09619 -0.044460804 -0.022184506 1.1846592 -1.2958571 -515.09619 0 594800 -515.09619 -515.09619 -0.93312605 -0.12211612 -2.6875272 0.010265215 -515.09619 0 594900 -515.0962 -515.0962 -0.46941812 -0.98335454 -0.82871575 0.40381593 -515.0962 0 595000 -515.0962 -515.0962 -0.017731503 -0.021738004 -0.0033934625 -0.028063041 -515.0962 0 595100 -515.0962 -515.0962 -3.3699507e-05 -4.21047e-05 -0.00013742807 7.8434249e-05 -515.0962 0 595200 -515.0962 -515.0962 -7.3852356e-06 -1.0390621e-05 -2.7497125e-06 -9.0153731e-06 -515.0962 0 595250 -515.0962 -515.0962 -1.1233012e-07 -1.9669289e-07 -2.307496e-08 -1.1722252e-07 -515.0962 0 Loop time of 0.729815 on 1 procs for 661 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 = -515.095695525 -515.096195322 -515.096195322 Force two-norm initial, final = 0.400029 1.82664e-10 Force max component initial, final = 0.36584 1.55344e-10 Final line search alpha, max atom move = 1 1.55344e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62059 | 0.62059 | 0.62059 | 0.0 | 85.03 Neigh | 0.021649 | 0.021649 | 0.021649 | 0.0 | 2.97 Comm | 0.02119 | 0.02119 | 0.02119 | 0.0 | 2.90 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.09 Other | | 0.06557 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 595250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595250 -515.11095 -515.11095 -87.966481 -137.55912 -86.468175 -39.872147 -515.11095 0 595300 -515.11125 -515.11125 -3.6260217 -8.1389965 -10.811145 8.0720762 -515.11125 0 595400 -515.11126 -515.11126 -1.3347319 1.2296268 -4.3005284 -0.93329409 -515.11126 0 595500 -515.11126 -515.11126 -0.18704992 1.8828836 0.081421677 -2.5254551 -515.11126 0 595600 -515.11126 -515.11126 -0.67593255 -2.8244121 -3.4030957 4.1997101 -515.11126 0 595700 -515.11126 -515.11126 -0.39299028 -0.89172877 0.14686185 -0.43410392 -515.11126 0 595800 -515.11126 -515.11126 -0.051737377 -0.042168695 -0.059516627 -0.053526808 -515.11126 0 595900 -515.11126 -515.11126 -0.11726971 0.062551343 -0.24094911 -0.17341136 -515.11126 0 596000 -515.11126 -515.11126 -0.01961627 -0.032239232 -0.020609518 -0.0060000583 -515.11126 0 596100 -515.11126 -515.11126 -6.5716014e-06 -5.965301e-05 6.5702686e-05 -2.5764479e-05 -515.11126 0 596194 -515.11126 -515.11126 -1.3504829e-07 -1.2966363e-07 -2.0365482e-07 -7.1826433e-08 -515.11126 0 Loop time of 1.06392 on 1 procs for 944 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 = -515.110954224 -515.111264308 -515.111264308 Force two-norm initial, final = 0.166457 2.01728e-10 Force max component initial, final = 0.108648 1.60846e-10 Final line search alpha, max atom move = 1 1.60846e-10 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91153 | 0.91153 | 0.91153 | 0.0 | 85.68 Neigh | 0.024006 | 0.024006 | 0.024006 | 0.0 | 2.26 Comm | 0.030481 | 0.030481 | 0.030481 | 0.0 | 2.86 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.09 Other | | 0.09671 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 596194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596194 -515.14719 -515.14719 -296.5272 -284.29091 -192.06926 -413.22142 -515.14719 0 596200 -515.14793 -515.14793 40.595966 104.9347 26.905813 -10.052613 -515.14793 0 596300 -515.14805 -515.14805 3.5010914 2.4808717 5.4601623 2.5622402 -515.14805 0 596400 -515.14806 -515.14806 -5.6648484 -10.371808 -2.4038798 -4.2188577 -515.14806 0 596500 -515.14806 -515.14806 2.2671773 0.93384128 4.5582394 1.3094513 -515.14806 0 596600 -515.14806 -515.14806 0.0033122869 -0.010101766 0.012321462 0.0077171645 -515.14806 0 596700 -515.14806 -515.14806 -0.00015398581 0.0010513939 -0.0017043559 0.00019100448 -515.14806 0 596800 -515.14806 -515.14806 -0.00011347613 -9.2432794e-05 -0.00012101011 -0.00012698548 -515.14806 0 596900 -515.14806 -515.14806 -3.9494826e-07 -3.6405288e-07 -3.7935071e-07 -4.4144119e-07 -515.14806 0 596999 -515.14806 -515.14806 -4.8258047e-09 1.4705899e-08 1.267203e-09 -3.0450516e-08 -515.14806 0 Loop time of 0.91954 on 1 procs for 805 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 = -515.147194051 -515.148056718 -515.148056718 Force two-norm initial, final = 0.45749 2.96651e-11 Force max component initial, final = 0.326358 2.4047e-11 Final line search alpha, max atom move = 1 2.4047e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77875 | 0.77875 | 0.77875 | 0.0 | 84.69 Neigh | 0.030894 | 0.030894 | 0.030894 | 0.0 | 3.36 Comm | 0.026741 | 0.026741 | 0.026741 | 0.0 | 2.91 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.09 Other | | 0.08216 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20282 ave 20282 max 20282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20282 Ave neighs/atom = 174.845 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 : 596999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596999 -515.19922 -515.19922 -371.92272 -206.76268 -276.56546 -632.44002 -515.19922 0 597000 -515.19927 -515.19927 99.836362 160.77422 128.65197 10.082886 -515.19927 0 597100 -515.20072 -515.20072 -7.676846 13.670266 -6.0506636 -30.650141 -515.20072 0 597200 -515.20073 -515.20073 8.304825 13.014604 13.783139 -1.8832682 -515.20073 0 597300 -515.20074 -515.20074 2.504468 0.9097388 1.0052978 5.5983675 -515.20074 0 597400 -515.20074 -515.20074 1.2275547 0.85510974 1.5674515 1.2601027 -515.20074 0 597500 -515.20074 -515.20074 -0.083738052 -0.15051057 1.045385 -1.1460886 -515.20074 0 597600 -515.20074 -515.20074 -0.71334785 -1.2339017 -0.55794646 -0.34819535 -515.20074 0 597700 -515.20074 -515.20074 0.31079225 0.20603607 0.27698313 0.44935754 -515.20074 0 597800 -515.20074 -515.20074 0.19846366 0.025483364 0.34855035 0.22135727 -515.20074 0 597811 -515.20074 -515.20074 -0.034325054 -0.029746216 -0.029184978 -0.044043969 -515.20074 0 Loop time of 1.03923 on 1 procs for 812 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 = -515.199217459 -515.200736924 -515.200736924 Force two-norm initial, final = 0.611361 6.85869e-05 Force max component initial, final = 0.499419 3.47771e-05 Final line search alpha, max atom move = 1 3.47771e-05 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81608 | 0.81608 | 0.81608 | 0.0 | 78.53 Neigh | 0.10083 | 0.10083 | 0.10083 | 0.0 | 9.70 Comm | 0.033358 | 0.033358 | 0.033358 | 0.0 | 3.21 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.08 Other | | 0.08791 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20266 ave 20266 max 20266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20266 Ave neighs/atom = 174.707 Neighbor list builds = 193 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597811 -515.26335 -515.26335 -379.5436 5.7911744 -353.13888 -791.2831 -515.26335 0 597900 -515.26549 -515.26549 -1.9146837 -7.540293 4.8940479 -3.097806 -515.26549 0 598000 -515.26549 -515.26549 -0.098414687 -0.13005961 0.079585744 -0.2447702 -515.26549 0 598100 -515.26549 -515.26549 0.0073587413 0.085687651 -0.032353598 -0.031257829 -515.26549 0 598158 -515.26549 -515.26549 -0.020314336 -0.13393122 0.048760616 0.024227601 -515.26549 0 Loop time of 0.397561 on 1 procs for 347 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 = -515.263347046 -515.265489875 -515.265489875 Force two-norm initial, final = 0.732049 0.000115687 Force max component initial, final = 0.624734 0.000105718 Final line search alpha, max atom move = 1 0.000105718 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32889 | 0.32889 | 0.32889 | 0.0 | 82.73 Neigh | 0.021902 | 0.021902 | 0.021902 | 0.0 | 5.51 Comm | 0.011848 | 0.011848 | 0.011848 | 0.0 | 2.98 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.08 Other | | 0.0345 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 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 : 598158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598158 -515.33615 -515.33615 -359.28293 255.65959 -422.57598 -910.9324 -515.33615 0 598200 -515.33876 -515.33876 19.443658 -17.549451 48.966618 26.913808 -515.33876 0 598300 -515.33882 -515.33882 -0.15001637 -0.5812085 -0.29883701 0.42999639 -515.33882 0 598400 -515.33882 -515.33882 -0.07834449 -0.21559223 -0.16615446 0.14671322 -515.33882 0 598500 -515.33882 -515.33882 0.14623118 0.12945976 0.1454095 0.16382427 -515.33882 0 598600 -515.33882 -515.33882 -0.00021466682 -0.001257598 -0.0035176892 0.0041312867 -515.33882 0 598700 -515.33882 -515.33882 9.9043705e-08 1.8318222e-07 2.2736245e-07 -1.1341355e-07 -515.33882 0 598765 -515.33882 -515.33882 -9.4168835e-09 1.1526977e-09 -3.0570655e-09 -2.6346283e-08 -515.33882 0 Loop time of 0.716997 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 = -515.33614953 -515.338821884 -515.338821884 Force two-norm initial, final = 0.865416 3.6571e-11 Force max component initial, final = 0.71906 2.07972e-11 Final line search alpha, max atom move = 1 2.07972e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60603 | 0.60603 | 0.60603 | 0.0 | 84.52 Neigh | 0.023492 | 0.023492 | 0.023492 | 0.0 | 3.28 Comm | 0.020949 | 0.020949 | 0.020949 | 0.0 | 2.92 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.09 Other | | 0.06575 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 598765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598765 -515.41277 -515.41277 -332.78637 467.14734 -490.72589 -974.78055 -515.41277 0 598800 -515.41566 -515.41566 12.766239 -18.076763 50.701326 5.6741528 -515.41566 0 598900 -515.41579 -515.41579 10.562029 -3.2521888 14.150539 20.787737 -515.41579 0 599000 -515.4158 -515.4158 6.4272955 7.2217783 8.3190083 3.7410999 -515.4158 0 599100 -515.4158 -515.4158 -0.69502004 -3.166874 -2.8489432 3.9307571 -515.4158 0 599200 -515.4158 -515.4158 0.01978003 0.35387794 -0.20817957 -0.086358277 -515.4158 0 599300 -515.4158 -515.4158 -0.22352966 0.0061510611 -0.10540831 -0.57133175 -515.4158 0 599400 -515.4158 -515.4158 -0.03150487 0.062838634 -0.10202234 -0.055330903 -515.4158 0 599404 -515.4158 -515.4158 0.12995703 0.30192871 0.040720681 0.047221711 -515.4158 0 Loop time of 0.795615 on 1 procs for 639 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 = -515.41276921 -515.415799701 -515.415799701 Force two-norm initial, final = 0.98076 0.000254882 Force max component initial, final = 0.769317 0.000238188 Final line search alpha, max atom move = 1 0.000238188 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64271 | 0.64271 | 0.64271 | 0.0 | 80.78 Neigh | 0.058301 | 0.058301 | 0.058301 | 0.0 | 7.33 Comm | 0.024716 | 0.024716 | 0.024716 | 0.0 | 3.11 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.09 Other | | 0.06904 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 Neighbor list builds = 106 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 : 599404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599404 -515.48645 -515.48645 -331.16846 550.60756 -539.68313 -1004.4298 -515.48645 0 599500 -515.48964 -515.48964 -1.7416991 -0.32655191 -1.9826399 -2.9159055 -515.48964 0 599600 -515.48965 -515.48965 -0.24994083 -0.56299666 0.80824121 -0.99506703 -515.48965 0 599700 -515.48965 -515.48965 -0.5512885 -0.34254361 -0.7706708 -0.5406511 -515.48965 0 599800 -515.48965 -515.48965 -0.045655748 -0.23634329 -0.10094662 0.20032267 -515.48965 0 599826 -515.48965 -515.48965 -0.023158966 -0.024695924 -0.019284948 -0.025496027 -515.48965 0 Loop time of 0.507446 on 1 procs for 422 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 = -515.486445883 -515.489653925 -515.489653925 Force two-norm initial, final = 1.03955 3.20318e-05 Force max component initial, final = 0.792574 2.01202e-05 Final line search alpha, max atom move = 1 2.01202e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42333 | 0.42333 | 0.42333 | 0.0 | 83.42 Neigh | 0.022607 | 0.022607 | 0.022607 | 0.0 | 4.46 Comm | 0.015089 | 0.015089 | 0.015089 | 0.0 | 2.97 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.09 Other | | 0.04588 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20058 ave 20058 max 20058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20058 Ave neighs/atom = 172.914 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 : 599826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599826 -515.54782 -515.54782 -331.00187 506.75565 -535.98258 -963.77868 -515.54782 0 599900 -515.55072 -515.55072 48.314155 38.282235 30.405213 76.255017 -515.55072 0 600000 -515.55079 -515.55079 11.827874 1.5146979 1.3094631 32.659461 -515.55079 0 600100 -515.55082 -515.55082 7.1226892 0.51050913 1.5314675 19.326091 -515.55082 0 600200 -515.55082 -515.55082 -0.4215138 -1.5773657 -0.70046906 1.0132934 -515.55082 0 600300 -515.55082 -515.55082 -0.020864286 0.13624579 -0.025441979 -0.17339666 -515.55082 0 600400 -515.55082 -515.55082 0.0011871444 0.0059587525 0.0018413144 -0.0042386337 -515.55082 0 600500 -515.55082 -515.55082 3.9422721e-06 7.1615999e-05 -2.8651691e-05 -3.1137491e-05 -515.55082 0 600600 -515.55082 -515.55082 -7.3786397e-08 -8.2406946e-08 -1.1007309e-07 -2.8879151e-08 -515.55082 0 600634 -515.55082 -515.55082 2.1626981e-07 2.459521e-07 2.3095104e-07 1.7190628e-07 -515.55082 0 Loop time of 1.11612 on 1 procs for 808 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 = -515.547822744 -515.550822434 -515.550822434 Force two-norm initial, final = 0.994386 3.00468e-10 Force max component initial, final = 0.760355 1.93943e-10 Final line search alpha, max atom move = 1 1.93943e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77143 | 0.77143 | 0.77143 | 0.0 | 69.12 Neigh | 0.21953 | 0.21953 | 0.21953 | 0.0 | 19.67 Comm | 0.040933 | 0.040933 | 0.040933 | 0.0 | 3.67 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.07 Other | | 0.08322 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 Neighbor list builds = 444 Dangerous builds = 395 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600634 -515.58516 -515.58516 -265.02386 446.25317 -452.50589 -788.81887 -515.58516 0 600700 -515.58722 -515.58722 -10.790104 1.3186961 34.265498 -67.954506 -515.58722 0 600800 -515.58724 -515.58724 0.027923982 -23.126959 17.046801 6.1639303 -515.58724 0 600900 -515.58724 -515.58724 -1.2906383 1.839933 -5.4811518 -0.23069614 -515.58724 0 601000 -515.58724 -515.58724 -0.2485119 -0.0386099 -0.86737952 0.16045372 -515.58724 0 601100 -515.58724 -515.58724 -0.040929282 -0.0089509877 -0.066593523 -0.047243335 -515.58724 0 601200 -515.58724 -515.58724 -0.019606571 -0.0059310353 -0.059442348 0.0065536702 -515.58724 0 601225 -515.58724 -515.58724 0.0050447363 0.0048540853 0.0077491064 0.0025310172 -515.58724 0 Loop time of 0.689319 on 1 procs for 591 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 = -515.58515537 -515.587241416 -515.587241416 Force two-norm initial, final = 0.828238 1.00604e-05 Force max component initial, final = 0.622204 6.11255e-06 Final line search alpha, max atom move = 1 6.11255e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5787 | 0.5787 | 0.5787 | 0.0 | 83.95 Neigh | 0.027913 | 0.027913 | 0.027913 | 0.0 | 4.05 Comm | 0.020352 | 0.020352 | 0.020352 | 0.0 | 2.95 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.08 Other | | 0.06165 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20046 ave 20046 max 20046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20046 Ave neighs/atom = 172.81 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 : 601225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601225 -515.58378 -515.58378 26.087898 532.8731 -316.71592 -137.89348 -515.58378 0 601300 -515.58476 -515.58476 -12.330656 -14.227198 5.6858988 -28.45067 -515.58476 0 601400 -515.5848 -515.5848 10.200686 13.120591 9.9812254 7.5002408 -515.5848 0 601500 -515.5848 -515.5848 -0.69353975 -0.34352019 0.080689365 -1.8177884 -515.5848 0 601600 -515.5848 -515.5848 0.27221187 -0.070474612 0.86161192 0.025498291 -515.5848 0 601700 -515.5848 -515.5848 0.008645043 0.062334538 -0.013626729 -0.02277268 -515.5848 0 601798 -515.5848 -515.5848 0.0005290501 -0.00063783574 0.002431712 -0.00020672597 -515.5848 0 Loop time of 0.688178 on 1 procs for 573 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 = -515.583778846 -515.584800918 -515.584800918 Force two-norm initial, final = 0.523911 2.00441e-06 Force max component initial, final = 0.420255 1.91813e-06 Final line search alpha, max atom move = 1 1.91813e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56698 | 0.56698 | 0.56698 | 0.0 | 82.39 Neigh | 0.038889 | 0.038889 | 0.038889 | 0.0 | 5.65 Comm | 0.020916 | 0.020916 | 0.020916 | 0.0 | 3.04 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.09 Other | | 0.06064 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 601798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601798 -515.53242 -515.53242 462.71785 672.39546 -167.18101 882.93911 -515.53242 0 601800 -515.53265 -515.53265 10.110821 -11.027789 200.56193 -159.20168 -515.53265 0 601900 -515.53559 -515.53559 3.8145291 7.1850284 3.4192113 0.83934761 -515.53559 0 602000 -515.53562 -515.53562 -0.040745039 -8.4660775 1.416553 6.9272894 -515.53562 0 602100 -515.53562 -515.53562 0.83238673 0.23584025 1.4673608 0.7939591 -515.53562 0 602200 -515.53562 -515.53562 -0.0042336367 -0.0027321379 -0.0020352931 -0.0079334792 -515.53562 0 602274 -515.53562 -515.53562 -1.646647e-06 0.00014598391 -1.266317e-06 -0.00014965754 -515.53562 0 Loop time of 0.577558 on 1 procs for 476 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 = -515.532416371 -515.535617381 -515.535617381 Force two-norm initial, final = 0.932546 8.26972e-07 Force max component initial, final = 0.696342 2.00541e-07 Final line search alpha, max atom move = 1 2.00541e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47632 | 0.47632 | 0.47632 | 0.0 | 82.47 Neigh | 0.031769 | 0.031769 | 0.031769 | 0.0 | 5.50 Comm | 0.017465 | 0.017465 | 0.017465 | 0.0 | 3.02 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.09 Other | | 0.05134 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 602274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602274 -515.43854 -515.43854 748.27298 661.5673 -68.248349 1651.5 -515.43854 0 602300 -515.44571 -515.44571 56.496824 -71.730646 210.68485 30.536272 -515.44571 0 602400 -515.44626 -515.44626 -6.6217504 -4.7994458 -17.552573 2.4867678 -515.44626 0 602500 -515.44627 -515.44627 0.98394498 -0.026928765 3.3397878 -0.36102406 -515.44627 0 602600 -515.44627 -515.44627 1.2456201 2.1769912 0.38062013 1.1792491 -515.44627 0 602700 -515.44627 -515.44627 -0.02669291 -0.036599586 -0.041327672 -0.0021514716 -515.44627 0 602800 -515.44627 -515.44627 3.5013981e-05 -2.7493327e-05 -3.5282658e-06 0.00013606354 -515.44627 0 602900 -515.44627 -515.44627 9.7006281e-08 -1.5322394e-06 -2.6355456e-06 4.4588038e-06 -515.44627 0 603000 -515.44627 -515.44627 1.6508217e-08 1.5539806e-08 -6.6443379e-09 4.0629183e-08 -515.44627 0 603100 -515.44627 -515.44627 4.1004627e-09 1.1466131e-08 -1.4661774e-08 1.5497031e-08 -515.44627 0 603129 -515.44627 -515.44627 6.5869427e-08 4.6575273e-08 9.0588106e-08 6.0444901e-08 -515.44627 0 Loop time of 0.984357 on 1 procs for 855 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 = -515.43853796 -515.446267309 -515.446267309 Force two-norm initial, final = 1.4826 9.54809e-11 Force max component initial, final = 1.30279 7.14938e-11 Final line search alpha, max atom move = 1 7.14938e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81312 | 0.81312 | 0.81312 | 0.0 | 82.60 Neigh | 0.054623 | 0.054623 | 0.054623 | 0.0 | 5.55 Comm | 0.029713 | 0.029713 | 0.029713 | 0.0 | 3.02 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.08 Other | | 0.08593 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20058 ave 20058 max 20058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20058 Ave neighs/atom = 172.914 Neighbor list builds = 107 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 : 603129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603129 -515.31734 -515.31734 790.735 452.83674 -56.285438 1975.6537 -515.31734 0 603200 -515.32766 -515.32766 6.4642096 14.10419 11.524517 -6.2360781 -515.32766 0 603300 -515.32771 -515.32771 -0.45905435 -0.90627198 0.60732817 -1.0782192 -515.32771 0 603400 -515.32771 -515.32771 0.3093289 0.18186931 0.50749308 0.23862431 -515.32771 0 603500 -515.32771 -515.32771 -0.15341608 -0.30398761 0.044646411 -0.20090705 -515.32771 0 603600 -515.32771 -515.32771 0.00016246075 0.011370119 -0.022388266 0.011505528 -515.32771 0 603602 -515.32771 -515.32771 -0.0434467 -0.048542528 -0.036164056 -0.045633514 -515.32771 0 Loop time of 0.573699 on 1 procs for 473 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 = -515.31733967 -515.327706655 -515.327706655 Force two-norm initial, final = 1.69855 6.06012e-05 Force max component initial, final = 1.55907 3.83213e-05 Final line search alpha, max atom move = 1 3.83213e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47033 | 0.47033 | 0.47033 | 0.0 | 81.98 Neigh | 0.034185 | 0.034185 | 0.034185 | 0.0 | 5.96 Comm | 0.017728 | 0.017728 | 0.017728 | 0.0 | 3.09 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.09 Other | | 0.05081 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 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 : 603602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603602 -515.1757 -515.1757 664.69674 74.72549 -91.333537 2010.6983 -515.1757 0 603700 -515.18629 -515.18629 0.99567064 5.5762725 2.0271856 -4.6164462 -515.18629 0 603800 -515.1863 -515.1863 0.27107635 0.51703198 -3.1740883 3.4702853 -515.1863 0 603900 -515.18631 -515.18631 -0.065131851 -0.033785895 -0.15318788 -0.00842178 -515.18631 0 604000 -515.18631 -515.18631 0.0030628212 -0.0051597241 0.0063980825 0.007950105 -515.18631 0 604100 -515.18631 -515.18631 4.6743924e-06 5.017762e-06 3.9785107e-06 5.0269046e-06 -515.18631 0 604200 -515.18631 -515.18631 -2.0124153e-08 -1.0829972e-07 -6.1151537e-09 5.4042418e-08 -515.18631 0 604300 -515.18631 -515.18631 5.9344588e-09 2.9329732e-09 3.3110163e-09 1.1559387e-08 -515.18631 0 604340 -515.18631 -515.18631 -3.9681483e-09 1.0514087e-09 1.2562574e-08 -2.5518427e-08 -515.18631 0 Loop time of 0.823546 on 1 procs for 738 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 = -515.175702748 -515.186305156 -515.186305156 Force two-norm initial, final = 1.69679 2.34798e-11 Force max component initial, final = 1.5873 2.01423e-11 Final line search alpha, max atom move = 1 2.01423e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67893 | 0.67893 | 0.67893 | 0.0 | 82.44 Neigh | 0.046626 | 0.046626 | 0.046626 | 0.0 | 5.66 Comm | 0.025333 | 0.025333 | 0.025333 | 0.0 | 3.08 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.09 Other | | 0.07177 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 99 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 : 604340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604340 -515.01877 -515.01877 528.05049 -313.77062 -116.69792 2014.62 -515.01877 0 604400 -515.02927 -515.02927 -18.753507 -45.397553 -8.3798417 -2.4831264 -515.02927 0 604500 -515.02939 -515.02939 0.56779907 0.062142764 -0.73217639 2.3734308 -515.02939 0 604600 -515.02939 -515.02939 3.5550181 6.2770771 2.5638407 1.8241364 -515.02939 0 604700 -515.02939 -515.02939 -0.91220068 -0.79845369 -1.1253589 -0.81278947 -515.02939 0 604800 -515.02939 -515.02939 0.012000532 0.021424962 -0.02891637 0.043493004 -515.02939 0 604863 -515.02939 -515.02939 0.0048560982 0.006631078 0.0038835883 0.0040536283 -515.02939 0 Loop time of 0.609594 on 1 procs for 523 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 = -515.018766707 -515.029390857 -515.029390857 Force two-norm initial, final = 1.71996 9.73724e-06 Force max component initial, final = 1.59086 5.23875e-06 Final line search alpha, max atom move = 1 5.23875e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50135 | 0.50135 | 0.50135 | 0.0 | 82.24 Neigh | 0.035043 | 0.035043 | 0.035043 | 0.0 | 5.75 Comm | 0.018609 | 0.018609 | 0.018609 | 0.0 | 3.05 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.09 Other | | 0.05397 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 604863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604863 -514.85685 -514.85685 416.24163 -629.84725 -129.42462 2007.9968 -514.85685 0 604900 -514.86707 -514.86707 -0.68487849 -0.83980881 24.372868 -25.587695 -514.86707 0 605000 -514.8673 -514.8673 -0.17342184 -1.2284503 -0.26703925 0.97522402 -514.8673 0 605100 -514.8673 -514.8673 0.012082342 -0.0027021294 0.050056582 -0.011107427 -514.8673 0 605200 -514.8673 -514.8673 0.0015583668 -0.0060378854 0.012917321 -0.0022043348 -514.8673 0 605223 -514.8673 -514.8673 -0.00036264977 0.00038495855 -0.00045408497 -0.0010188229 -514.8673 0 Loop time of 0.436554 on 1 procs for 360 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 = -514.85685442 -514.867298962 -514.867298962 Force two-norm initial, final = 1.76687 6.44162e-06 Force max component initial, final = 1.586 1.49596e-06 Final line search alpha, max atom move = 1 1.49596e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35273 | 0.35273 | 0.35273 | 0.0 | 80.80 Neigh | 0.031604 | 0.031604 | 0.031604 | 0.0 | 7.24 Comm | 0.013776 | 0.013776 | 0.013776 | 0.0 | 3.16 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.10 Other | | 0.03793 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 605223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605223 -514.70174 -514.70174 298.51577 -831.00765 -166.11962 1892.6746 -514.70174 0 605300 -514.71082 -514.71082 28.975605 27.599057 29.709119 29.618639 -514.71082 0 605400 -514.71089 -514.71089 -6.2191039 -10.382542 -9.3241243 1.0493548 -514.71089 0 605500 -514.71089 -514.71089 -0.20143964 -0.36114013 -0.46792932 0.22475053 -514.71089 0 605600 -514.71089 -514.71089 0.0029068532 0.0029332141 0.004840414 0.00094693133 -514.71089 0 605700 -514.71089 -514.71089 0.00096557554 0.0039361657 0.0037795291 -0.0048189683 -514.71089 0 605800 -514.71089 -514.71089 4.0947621e-06 3.7913291e-07 -5.5687193e-07 1.2462025e-05 -514.71089 0 605900 -514.71089 -514.71089 4.2140733e-07 5.1040731e-07 8.3604024e-07 -8.2225566e-08 -514.71089 0 605999 -514.71089 -514.71089 1.489893e-08 1.582666e-08 1.5973756e-08 1.2896374e-08 -514.71089 0 Loop time of 0.864539 on 1 procs for 776 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 = -514.701735939 -514.71089223 -514.71089223 Force two-norm initial, final = 1.72849 2.32218e-11 Force max component initial, final = 1.49522 1.26207e-11 Final line search alpha, max atom move = 1 1.26207e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73769 | 0.73769 | 0.73769 | 0.0 | 85.33 Neigh | 0.022505 | 0.022505 | 0.022505 | 0.0 | 2.60 Comm | 0.025086 | 0.025086 | 0.025086 | 0.0 | 2.90 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.09 Other | | 0.07834 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 605999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605999 -514.5605 -514.5605 222.10557 -821.99986 -217.53895 1705.8555 -514.5605 0 606000 -514.56111 -514.56111 -320.84258 -315.53234 -203.10976 -443.88565 -514.56111 0 606100 -514.56776 -514.56776 -16.642135 3.8081313 1.6397703 -55.374308 -514.56776 0 606200 -514.56777 -514.56777 -0.76448914 -3.5869915 -2.488502 3.7820261 -514.56777 0 606300 -514.56777 -514.56777 0.2579122 -1.4185528 -1.0389443 3.2312337 -514.56777 0 606400 -514.56777 -514.56777 0.4572036 0.50984463 0.60122402 0.26054215 -514.56777 0 606402 -514.56777 -514.56777 -0.0038056397 -0.023892472 -0.037050729 0.049526282 -514.56777 0 Loop time of 0.516635 on 1 procs for 403 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 = -514.56049809 -514.56776688 -514.56776688 Force two-norm initial, final = 1.58405 9.75997e-05 Force max component initial, final = 1.34786 3.9122e-05 Final line search alpha, max atom move = 1 3.9122e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40932 | 0.40932 | 0.40932 | 0.0 | 79.23 Neigh | 0.045881 | 0.045881 | 0.045881 | 0.0 | 8.88 Comm | 0.016498 | 0.016498 | 0.016498 | 0.0 | 3.19 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.09 Other | | 0.0444 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 86 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 : 606402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606402 -514.52452 -514.52452 68.353791 -18.0093 -316.69299 539.76366 -514.52452 0 606500 -514.52522 -514.52522 2.9802673 -3.1129216 0.71033317 11.34339 -514.52522 0 606600 -514.52522 -514.52522 0.41775671 0.67335858 0.17092927 0.40898229 -514.52522 0 606700 -514.52522 -514.52522 0.23341905 -0.10578448 0.35113229 0.45490935 -514.52522 0 606800 -514.52522 -514.52522 -0.26829622 -0.33755054 -0.2065854 -0.26075271 -514.52522 0 606900 -514.52522 -514.52522 -0.00040556099 -0.0013616436 -0.00035584155 0.00050080216 -514.52522 0 607000 -514.52522 -514.52522 -1.6458974e-05 2.5578208e-05 -2.6051851e-05 -4.8903278e-05 -514.52522 0 607100 -514.52522 -514.52522 -1.0730673e-06 -4.8965757e-07 -7.3044439e-06 4.5748995e-06 -514.52522 0 607177 -514.52522 -514.52522 -2.5172612e-07 -2.7290923e-07 -2.2969827e-07 -2.5257086e-07 -514.52522 0 Loop time of 0.906821 on 1 procs for 775 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 = -514.524522433 -514.525219264 -514.525219264 Force two-norm initial, final = 0.515221 3.51315e-10 Force max component initial, final = 0.426543 2.15667e-10 Final line search alpha, max atom move = 1 2.15667e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7804 | 0.7804 | 0.7804 | 0.0 | 86.06 Neigh | 0.015374 | 0.015374 | 0.015374 | 0.0 | 1.70 Comm | 0.026103 | 0.026103 | 0.026103 | 0.0 | 2.88 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.09 Other | | 0.08393 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 607177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607177 -514.39493 -514.39493 320.51577 -559.7149 -149.95606 1671.2183 -514.39493 0 607200 -514.4011 -514.4011 93.726715 118.26 44.450481 118.46966 -514.4011 0 607300 -514.40155 -514.40155 -1.6909776 -11.445407 -3.816993 10.189467 -514.40155 0 607400 -514.40156 -514.40156 4.1138677 5.6042052 3.8719676 2.8654303 -514.40156 0 607500 -514.40156 -514.40156 -0.70573324 -1.8909509 -3.5560037 3.3297549 -514.40156 0 607600 -514.40156 -514.40156 0.16724235 0.46897941 -0.36727081 0.40001844 -514.40156 0 607700 -514.40156 -514.40156 -0.25271152 0.11546109 -0.40419078 -0.46940487 -514.40156 0 607800 -514.40156 -514.40156 0.16027143 0.099052504 0.26153101 0.12023079 -514.40156 0 607900 -514.40156 -514.40156 -0.064650974 0.037057058 0.2877228 -0.51873278 -514.40156 0 608000 -514.40156 -514.40156 -0.00063607405 -0.011741113 -0.0046336133 0.014466505 -514.40156 0 608100 -514.40156 -514.40156 0.00017287301 0.0020313764 -0.0013758548 -0.00013690257 -514.40156 0 608200 -514.40156 -514.40156 -5.4698422e-05 -8.5690916e-05 -4.9370101e-06 -7.346734e-05 -514.40156 0 608242 -514.40156 -514.40156 2.4845999e-06 2.863559e-06 -1.373284e-05 1.8323081e-05 -514.40156 0 Loop time of 1.20332 on 1 procs for 1065 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 = -514.394931161 -514.401558458 -514.401558458 Force two-norm initial, final = 1.47308 1.84119e-08 Force max component initial, final = 1.32073 1.44778e-08 Final line search alpha, max atom move = 1 1.44778e-08 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0331 | 1.0331 | 1.0331 | 0.0 | 85.86 Neigh | 0.024972 | 0.024972 | 0.024972 | 0.0 | 2.08 Comm | 0.03468 | 0.03468 | 0.03468 | 0.0 | 2.88 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.02 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.09 Other | | 0.1092 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 608242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608242 -514.29589 -514.29589 363.25764 -268.4631 -105.33197 1463.568 -514.29589 0 608300 -514.30109 -514.30109 47.824295 -20.010045 65.032084 98.450845 -514.30109 0 608400 -514.30118 -514.30118 3.3473164 0.24611877 6.8352711 2.9605592 -514.30118 0 608500 -514.30118 -514.30118 1.8432781 3.3589065 1.9154483 0.25547938 -514.30118 0 608600 -514.30118 -514.30118 0.18703495 0.040004773 0.46229758 0.058802496 -514.30118 0 608700 -514.30118 -514.30118 0.0069446792 0.0093921407 0.014761947 -0.0033200499 -514.30118 0 608711 -514.30118 -514.30118 -0.0031868739 -0.0015750881 -0.0062156113 -0.0017699224 -514.30118 0 Loop time of 0.54916 on 1 procs for 469 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 = -514.295889734 -514.301179284 -514.301179284 Force two-norm initial, final = 1.25055 6.27513e-06 Force max component initial, final = 1.15686 4.91422e-06 Final line search alpha, max atom move = 1 4.91422e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45186 | 0.45186 | 0.45186 | 0.0 | 82.28 Neigh | 0.032372 | 0.032372 | 0.032372 | 0.0 | 5.89 Comm | 0.016651 | 0.016651 | 0.016651 | 0.0 | 3.03 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.09 Other | | 0.04769 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 608711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608711 -514.22115 -514.22115 331.34459 -88.381187 -67.47695 1149.8919 -514.22115 0 608800 -514.22466 -514.22466 -1.2750406 -2.5444439 -1.1748633 -0.10581474 -514.22466 0 608900 -514.22467 -514.22467 -1.9965618 -0.64603102 -3.3270854 -2.0165689 -514.22467 0 609000 -514.22467 -514.22467 -0.54777271 0.011382374 -1.2219127 -0.43278785 -514.22467 0 609100 -514.22467 -514.22467 -0.049287772 -0.21375316 -0.13259004 0.19847988 -514.22467 0 609200 -514.22467 -514.22467 -0.0019015354 -0.050745598 -0.014115577 0.059156569 -514.22467 0 609300 -514.22467 -514.22467 -0.0049826417 -0.046679303 0.010908167 0.020823211 -514.22467 0 609384 -514.22467 -514.22467 0.0015806539 -0.0012118063 0.0065810717 -0.00062730384 -514.22467 0 Loop time of 0.755705 on 1 procs for 673 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 = -514.221150905 -514.224666191 -514.224666191 Force two-norm initial, final = 0.975141 6.67674e-06 Force max component initial, final = 0.909126 5.20427e-06 Final line search alpha, max atom move = 1 5.20427e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63875 | 0.63875 | 0.63875 | 0.0 | 84.52 Neigh | 0.026737 | 0.026737 | 0.026737 | 0.0 | 3.54 Comm | 0.022192 | 0.022192 | 0.022192 | 0.0 | 2.94 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.09 Other | | 0.06725 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 609384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609384 -514.16818 -514.16818 206.03445 -60.935457 -58.83745 737.87626 -514.16818 0 609400 -514.16967 -514.16967 -66.721869 21.276659 -158.93982 -62.502449 -514.16967 0 609500 -514.16976 -514.16976 0.61239733 -0.054945145 2.036567 -0.14442987 -514.16976 0 609600 -514.16976 -514.16976 0.12499849 -0.079990244 0.47380247 -0.018816742 -514.16976 0 609700 -514.16976 -514.16976 0.062997596 -0.085037187 0.15514029 0.11888969 -514.16976 0 609800 -514.16976 -514.16976 0.019925391 0.0096993941 0.040088448 0.0099883305 -514.16976 0 609900 -514.16976 -514.16976 -6.2273923e-05 -0.00014337415 0.00016466186 -0.00020810948 -514.16976 0 610000 -514.16976 -514.16976 -6.8978112e-08 1.2184238e-06 5.4032359e-07 -1.9656818e-06 -514.16976 0 610071 -514.16976 -514.16976 -4.1756298e-07 -5.1231773e-07 -3.2617373e-07 -4.1419749e-07 -514.16976 0 Loop time of 0.806244 on 1 procs for 687 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 = -514.168176876 -514.169756336 -514.169756336 Force two-norm initial, final = 0.632751 6.18012e-10 Force max component initial, final = 0.5835 4.05183e-10 Final line search alpha, max atom move = 1 4.05183e-10 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68741 | 0.68741 | 0.68741 | 0.0 | 85.26 Neigh | 0.020365 | 0.020365 | 0.020365 | 0.0 | 2.53 Comm | 0.02365 | 0.02365 | 0.02365 | 0.0 | 2.93 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.09 Other | | 0.07394 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 610071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610071 -514.13381 -514.13381 108.95173 -71.387396 -51.59417 449.83676 -514.13381 0 610100 -514.13438 -514.13438 -2.3841905 5.1936126 -13.830416 1.4842316 -514.13438 0 610200 -514.1344 -514.1344 -0.020680868 0.68649713 -0.62359655 -0.12494318 -514.1344 0 610300 -514.1344 -514.1344 0.021950483 0.030742218 0.019746704 0.015362525 -514.1344 0 610400 -514.1344 -514.1344 0.014435354 -0.018522998 0.034709303 0.027119758 -514.1344 0 610500 -514.1344 -514.1344 -9.8334121e-07 -5.6288613e-06 -3.5227016e-06 6.2015393e-06 -514.1344 0 610593 -514.1344 -514.1344 -4.9355508e-09 -1.1152288e-08 -1.2970834e-08 9.3164699e-09 -514.1344 0 Loop time of 0.62837 on 1 procs for 522 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 = -514.13381224 -514.134396585 -514.134396585 Force two-norm initial, final = 0.38991 4.12675e-11 Force max component initial, final = 0.355768 1.02592e-11 Final line search alpha, max atom move = 1 1.02592e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52662 | 0.52662 | 0.52662 | 0.0 | 83.81 Neigh | 0.026101 | 0.026101 | 0.026101 | 0.0 | 4.15 Comm | 0.018637 | 0.018637 | 0.018637 | 0.0 | 2.97 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.09 Other | | 0.05633 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 610593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610593 -514.11831 -514.11831 62.928175 -42.537557 -19.448657 250.77074 -514.11831 0 610600 -514.11843 -514.11843 -4.3365554 -35.349396 -20.596303 42.936033 -514.11843 0 610700 -514.11847 -514.11847 0.032889994 -0.26324995 -0.55304691 0.91496684 -514.11847 0 610800 -514.11847 -514.11847 0.42004285 0.20533321 0.55291308 0.50188227 -514.11847 0 610900 -514.11847 -514.11847 -0.0040901763 -0.013473059 0.0032384136 -0.002035884 -514.11847 0 610994 -514.11847 -514.11847 -0.0010728608 0.00013364907 0.00015430237 -0.003506534 -514.11847 0 Loop time of 0.473558 on 1 procs for 401 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 = -514.118312743 -514.118466681 -514.118466681 Force two-norm initial, final = 0.213971 2.78659e-06 Force max component initial, final = 0.198344 2.77341e-06 Final line search alpha, max atom move = 1 2.77341e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40091 | 0.40091 | 0.40091 | 0.0 | 84.66 Neigh | 0.015115 | 0.015115 | 0.015115 | 0.0 | 3.19 Comm | 0.013953 | 0.013953 | 0.013953 | 0.0 | 2.95 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.09 Other | | 0.04306 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 27 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 : 610994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610994 -514.12235 -514.12235 54.941631 53.26071 36.850825 74.713357 -514.12235 0 611000 -514.12238 -514.12238 6.0750982 18.469165 -1.3102289 1.0663583 -514.12238 0 611100 -514.12239 -514.12239 -1.0084235 0.0034328725 -1.5067877 -1.5219156 -514.12239 0 611200 -514.12239 -514.12239 -0.22808265 -0.30227106 -0.065802727 -0.31617416 -514.12239 0 611300 -514.12239 -514.12239 -0.038362995 -0.077082291 -0.016021424 -0.02198527 -514.12239 0 611400 -514.12239 -514.12239 -0.00073184558 0.00056764862 -0.0097746663 0.0070114809 -514.12239 0 611500 -514.12239 -514.12239 -2.9980389e-06 -5.6276654e-06 -2.5537527e-07 -3.111076e-06 -514.12239 0 611570 -514.12239 -514.12239 -8.4815748e-09 -2.2996756e-10 -1.6625311e-08 -8.589446e-09 -514.12239 0 Loop time of 0.682445 on 1 procs for 576 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 = -514.122348734 -514.122386867 -514.122386867 Force two-norm initial, final = 0.0871908 1.92845e-11 Force max component initial, final = 0.0590957 1.31504e-11 Final line search alpha, max atom move = 1 1.31504e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5923 | 0.5923 | 0.5923 | 0.0 | 86.79 Neigh | 0.0060179 | 0.0060179 | 0.0060179 | 0.0 | 0.88 Comm | 0.019181 | 0.019181 | 0.019181 | 0.0 | 2.81 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.10 Other | | 0.06415 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 611570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611570 -514.14626 -514.14626 -7.9531947 79.981266 73.799903 -177.64075 -514.14626 0 611600 -514.1465 -514.1465 -17.16039 -30.799887 -6.2364203 -14.444863 -514.1465 0 611700 -514.1465 -514.1465 -5.4572741 -5.0365114 -9.0121902 -2.3231208 -514.1465 0 611800 -514.14651 -514.14651 0.95017976 0.48037373 0.72538402 1.6447815 -514.14651 0 611900 -514.14651 -514.14651 0.52128553 0.55349204 -0.11584129 1.1262058 -514.14651 0 612000 -514.14651 -514.14651 -0.0012154449 -0.0038996059 0.0049326777 -0.0046794065 -514.14651 0 612007 -514.14651 -514.14651 0.0035734588 0.001734312 0.0030378533 0.0059482112 -514.14651 0 Loop time of 0.510541 on 1 procs for 437 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 = -514.146256424 -514.14650595 -514.14650595 Force two-norm initial, final = 0.190616 7.06105e-06 Force max component initial, final = 0.140512 4.70505e-06 Final line search alpha, max atom move = 1 4.70505e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43743 | 0.43743 | 0.43743 | 0.0 | 85.68 Neigh | 0.011741 | 0.011741 | 0.011741 | 0.0 | 2.30 Comm | 0.014582 | 0.014582 | 0.014582 | 0.0 | 2.86 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.03 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.10 Other | | 0.04616 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 612007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612007 -514.18987 -514.18987 -109.73783 57.845831 83.12376 -470.18308 -514.18987 0 612100 -514.19077 -514.19077 37.752479 43.56853 46.879473 22.809435 -514.19077 0 612200 -514.19078 -514.19078 1.506498 1.952805 1.0119655 1.5547234 -514.19078 0 612300 -514.19078 -514.19078 0.19955531 0.047719861 0.28466874 0.26627734 -514.19078 0 612400 -514.19078 -514.19078 0.06231588 0.042090357 0.058685998 0.086171283 -514.19078 0 612500 -514.19078 -514.19078 0.01084621 0.0031702438 0.0082675434 0.021100844 -514.19078 0 612600 -514.19078 -514.19078 0.040085935 0.05856718 0.01583865 0.045851976 -514.19078 0 612700 -514.19078 -514.19078 0.00057790681 0.00014020129 0.0016278315 -3.4312394e-05 -514.19078 0 612800 -514.19078 -514.19078 4.2711977e-06 -8.2064633e-06 -8.3911977e-06 2.9411254e-05 -514.19078 0 612886 -514.19078 -514.19078 2.6007409e-09 6.6493385e-09 5.372672e-09 -4.2197878e-09 -514.19078 0 Loop time of 1.00265 on 1 procs for 879 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 = -514.189873052 -514.190780814 -514.190780814 Force two-norm initial, final = 0.417404 1.0643e-11 Force max component initial, final = 0.371902 5.25901e-12 Final line search alpha, max atom move = 1 5.25901e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85189 | 0.85189 | 0.85189 | 0.0 | 84.96 Neigh | 0.031272 | 0.031272 | 0.031272 | 0.0 | 3.12 Comm | 0.029392 | 0.029392 | 0.029392 | 0.0 | 2.93 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.09 Other | | 0.08901 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 612886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612886 -514.25375 -514.25375 -252.98356 30.231253 73.084627 -862.26657 -514.25375 0 612900 -514.25593 -514.25593 95.092131 58.089953 132.98533 94.201108 -514.25593 0 613000 -514.25614 -514.25614 2.4754915 1.8097298 3.581706 2.0350386 -514.25614 0 613100 -514.25615 -514.25615 -0.082290418 0.18568187 0.14003619 -0.57258931 -514.25615 0 613200 -514.25615 -514.25615 -0.0062589704 -0.0040780309 -0.050375275 0.035676394 -514.25615 0 613300 -514.25615 -514.25615 -1.6865403e-05 -0.00023679415 -0.00022622618 0.00041242412 -514.25615 0 613400 -514.25615 -514.25615 1.7120697e-08 3.8557401e-07 -2.874364e-07 -4.6775523e-08 -514.25615 0 613437 -514.25615 -514.25615 6.7331043e-09 1.8094773e-08 -3.8349304e-09 5.93947e-09 -514.25615 0 Loop time of 0.643245 on 1 procs for 551 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 = -514.25375058 -514.256146026 -514.256146026 Force two-norm initial, final = 0.733657 1.68869e-11 Force max component initial, final = 0.681971 1.43087e-11 Final line search alpha, max atom move = 1 1.43087e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53677 | 0.53677 | 0.53677 | 0.0 | 83.45 Neigh | 0.030917 | 0.030917 | 0.030917 | 0.0 | 4.81 Comm | 0.019049 | 0.019049 | 0.019049 | 0.0 | 2.96 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.09 Other | | 0.05579 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 613437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613437 -514.34026 -514.34026 -343.14827 114.27111 94.437875 -1238.1538 -514.34026 0 613500 -514.34461 -514.34461 51.255954 89.372005 60.856668 3.53919 -514.34461 0 613600 -514.34465 -514.34465 0.87009448 -0.53895691 -1.388313 4.5375534 -514.34465 0 613700 -514.34465 -514.34465 -0.4283459 -1.42022 -2.7496817 2.884864 -514.34465 0 613800 -514.34465 -514.34465 -0.49360109 -2.3668077 -0.96901071 1.8550152 -514.34465 0 613900 -514.34465 -514.34465 -0.14882421 -0.28805033 -0.11453978 -0.04388251 -514.34465 0 614000 -514.34465 -514.34465 -0.0020232279 0.00099511245 -0.0016348161 -0.0054299802 -514.34465 0 614026 -514.34465 -514.34465 -0.00038222266 0.00024842786 0.002551476 -0.0039465718 -514.34465 0 Loop time of 0.674937 on 1 procs for 589 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 = -514.340264519 -514.344654871 -514.344654871 Force two-norm initial, final = 1.04623 3.88411e-06 Force max component initial, final = 0.979078 3.12089e-06 Final line search alpha, max atom move = 1 3.12089e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56553 | 0.56553 | 0.56553 | 0.0 | 83.79 Neigh | 0.029339 | 0.029339 | 0.029339 | 0.0 | 4.35 Comm | 0.020029 | 0.020029 | 0.020029 | 0.0 | 2.97 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.10 Other | | 0.05926 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 614026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614026 -514.45072 -514.45072 -323.28516 368.601 145.92895 -1484.3854 -514.45072 0 614100 -514.45653 -514.45653 54.75052 22.836407 61.375253 80.039901 -514.45653 0 614200 -514.4566 -514.4566 1.1716092 17.261061 14.892144 -28.638378 -514.4566 0 614300 -514.45662 -514.45662 4.830942 6.7440823 7.0881413 0.66060242 -514.45662 0 614400 -514.45662 -514.45662 1.8975016 3.1111887 1.12337 1.4579462 -514.45662 0 614500 -514.45662 -514.45662 0.76557702 1.389528 0.21162102 0.69558206 -514.45662 0 614600 -514.45662 -514.45662 -0.016601514 -0.019019537 -0.021534014 -0.0092509896 -514.45662 0 614700 -514.45662 -514.45662 9.7029834e-05 5.306087e-05 0.00019888492 3.9143711e-05 -514.45662 0 614800 -514.45662 -514.45662 -4.0451832e-08 2.2502181e-07 -3.1086311e-07 -3.5514198e-08 -514.45662 0 614851 -514.45662 -514.45662 8.5954546e-08 6.1457771e-08 8.8490982e-08 1.0791489e-07 -514.45662 0 Loop time of 1.05657 on 1 procs for 825 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 = -514.450716859 -514.45662065 -514.45662065 Force two-norm initial, final = 1.27986 1.21107e-10 Force max component initial, final = 1.17349 8.53235e-11 Final line search alpha, max atom move = 1 8.53235e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81019 | 0.81019 | 0.81019 | 0.0 | 76.68 Neigh | 0.1242 | 0.1242 | 0.1242 | 0.0 | 11.75 Comm | 0.034826 | 0.034826 | 0.034826 | 0.0 | 3.30 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.09 Other | | 0.08627 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 224 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614851 -514.58288 -514.58288 -260.04551 664.49171 188.23563 -1632.8639 -514.58288 0 614900 -514.58973 -514.58973 -42.110204 -4.992195 -107.95027 -13.388149 -514.58973 0 615000 -514.58999 -514.58999 10.513554 19.516764 11.873356 0.15054375 -514.58999 0 615100 -514.59001 -514.59001 -11.736376 -11.422689 -10.966771 -12.819668 -514.59001 0 615200 -514.59001 -514.59001 0.12155646 0.97567184 -0.51420684 -0.096795605 -514.59001 0 615300 -514.59001 -514.59001 0.18484443 0.23144226 0.09606829 0.22702273 -514.59001 0 615400 -514.59001 -514.59001 0.22428917 0.29271915 0.1137354 0.26641296 -514.59001 0 615500 -514.59001 -514.59001 0.060978469 0.00059921498 0.067606328 0.11472986 -514.59001 0 615600 -514.59001 -514.59001 -0.061859865 -0.045496816 -0.044859548 -0.09522323 -514.59001 0 615699 -514.59001 -514.59001 0.10674645 0.064419843 0.11241807 0.14340145 -514.59001 0 Loop time of 1.01362 on 1 procs for 848 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 = -514.582875188 -514.590008465 -514.590008465 Force two-norm initial, final = 1.46845 0.000157374 Force max component initial, final = 1.29056 0.000113365 Final line search alpha, max atom move = 1 0.000113365 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80394 | 0.80394 | 0.80394 | 0.0 | 79.31 Neigh | 0.092265 | 0.092265 | 0.092265 | 0.0 | 9.10 Comm | 0.032116 | 0.032116 | 0.032116 | 0.0 | 3.17 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.08 Other | | 0.08433 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 176 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615699 -514.73403 -514.73403 -308.02343 761.78372 167.86864 -1853.7226 -514.73403 0 615700 -514.73468 -514.73468 364.02603 448.70732 292.65787 350.7129 -514.73468 0 615800 -514.74315 -514.74315 14.511443 73.773037 60.167111 -90.405819 -514.74315 0 615900 -514.74336 -514.74336 26.327819 38.111646 42.351017 -1.4792069 -514.74336 0 616000 -514.74342 -514.74342 15.050915 24.392109 23.736061 -2.9754246 -514.74342 0 616100 -514.74343 -514.74343 7.0896029 3.9677559 4.0811152 13.219938 -514.74343 0 616200 -514.74343 -514.74343 1.9511729 1.5794271 2.3754682 1.8986233 -514.74343 0 616300 -514.74343 -514.74343 -0.066769355 -0.12233506 -0.091667599 0.013694595 -514.74343 0 616400 -514.74343 -514.74343 0.00084445822 0.15448855 -0.029946815 -0.12200836 -514.74343 0 616500 -514.74343 -514.74343 0.00094867423 0.00038981504 0.0015435039 0.00091270372 -514.74343 0 616600 -514.74343 -514.74343 1.0720006e-07 -4.9467189e-07 7.215002e-07 9.4771865e-08 -514.74343 0 616697 -514.74343 -514.74343 -8.7111825e-09 -6.027995e-09 -1.0675851e-08 -9.4297012e-09 -514.74343 0 Loop time of 1.4226 on 1 procs for 998 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 = -514.734030026 -514.743430523 -514.743430523 Force two-norm initial, final = 1.66424 1.46119e-11 Force max component initial, final = 1.46482 8.43456e-12 Final line search alpha, max atom move = 1 8.43456e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96717 | 0.96717 | 0.96717 | 0.0 | 67.99 Neigh | 0.29878 | 0.29878 | 0.29878 | 0.0 | 21.00 Comm | 0.052526 | 0.052526 | 0.052526 | 0.0 | 3.69 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.07 Other | | 0.1029 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 559 Dangerous builds = 497 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616697 -514.90306 -514.90306 -430.8974 657.38702 119.2261 -2069.3053 -514.90306 0 616700 -514.90724 -514.90724 416.85335 -1980.3125 1230.879 1999.9935 -514.90724 0 616800 -514.91454 -514.91454 5.0237037 18.152271 -9.4305763 6.349416 -514.91454 0 616900 -514.91458 -514.91458 -1.6137118 -0.52134961 -4.8789138 0.55912814 -514.91458 0 617000 -514.91458 -514.91458 -1.4455007 -2.6357648 -0.96112902 -0.73960814 -514.91458 0 617100 -514.91458 -514.91458 -0.057494022 -0.22725078 -0.15617314 0.21094185 -514.91458 0 617200 -514.91458 -514.91458 0.0013909113 -0.0083635471 0.010286209 0.0022500724 -514.91458 0 617300 -514.91458 -514.91458 3.9328651e-05 0.0004555209 -0.00012659628 -0.00021093866 -514.91458 0 617400 -514.91458 -514.91458 2.2652965e-07 -7.5284515e-07 5.6812699e-07 8.6430709e-07 -514.91458 0 617470 -514.91458 -514.91458 -8.1244505e-08 -1.4510516e-07 -1.1328223e-08 -8.7300136e-08 -514.91458 0 Loop time of 0.885819 on 1 procs for 773 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 = -514.903056493 -514.914581501 -514.914581501 Force two-norm initial, final = 1.80311 1.6384e-10 Force max component initial, final = 1.63478 1.14564e-10 Final line search alpha, max atom move = 1 1.14564e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73826 | 0.73826 | 0.73826 | 0.0 | 83.34 Neigh | 0.044041 | 0.044041 | 0.044041 | 0.0 | 4.97 Comm | 0.026243 | 0.026243 | 0.026243 | 0.0 | 2.96 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.09 Other | | 0.07632 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 617470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617470 -515.08332 -515.08332 -547.4087 432.18353 104.47109 -2178.8807 -515.08332 0 617500 -515.095 -515.095 -42.311755 33.553277 -155.07688 -5.4116652 -515.095 0 617600 -515.09583 -515.09583 -20.396449 -26.419077 -18.131044 -16.639225 -515.09583 0 617700 -515.09584 -515.09584 0.049747073 4.1823073 1.3702058 -5.4032718 -515.09584 0 617800 -515.09584 -515.09584 -0.033824351 0.10703239 -0.18825543 -0.020250006 -515.09584 0 617900 -515.09584 -515.09584 -0.28023457 -0.53024793 -0.1408581 -0.1695977 -515.09584 0 618000 -515.09584 -515.09584 -0.0067723332 -0.026596018 -0.010721408 0.017000427 -515.09584 0 618100 -515.09584 -515.09584 -5.0728869e-05 -0.00048305601 3.5166453e-05 0.00029570294 -515.09584 0 618200 -515.09584 -515.09584 9.9830822e-06 1.0440679e-05 8.8649861e-06 1.0643581e-05 -515.09584 0 618262 -515.09584 -515.09584 -2.3589928e-08 8.0651405e-08 1.0759411e-07 -2.590153e-07 -515.09584 0 Loop time of 0.917152 on 1 procs for 792 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 = -515.08331559 -515.095843494 -515.095843494 Force two-norm initial, final = 1.84873 2.96261e-10 Force max component initial, final = 1.72084 2.04615e-10 Final line search alpha, max atom move = 1 2.04615e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75368 | 0.75368 | 0.75368 | 0.0 | 82.18 Neigh | 0.056867 | 0.056867 | 0.056867 | 0.0 | 6.20 Comm | 0.027615 | 0.027615 | 0.027615 | 0.0 | 3.01 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.08 Other | | 0.07807 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 Neighbor list builds = 114 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 : 618262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618262 -515.26364 -515.26364 -637.33759 140.53937 107.86865 -2160.4208 -515.26364 0 618300 -515.27553 -515.27553 22.512398 105.90615 10.709721 -49.078678 -515.27553 0 618400 -515.27604 -515.27604 -21.153118 -33.61993 -7.4248561 -22.414567 -515.27604 0 618500 -515.27606 -515.27606 1.3941585 4.3952049 -1.5269589 1.3142295 -515.27606 0 618600 -515.27606 -515.27606 0.66524019 -0.31692742 1.224318 1.08833 -515.27606 0 618700 -515.27606 -515.27606 -0.010635663 -0.08895874 -0.019854021 0.076905771 -515.27606 0 618800 -515.27606 -515.27606 -0.060373577 0.01905416 -0.16741258 -0.032762311 -515.27606 0 618900 -515.27606 -515.27606 -0.012228837 -0.013016017 -0.0022492923 -0.021421201 -515.27606 0 619000 -515.27606 -515.27606 0.00043723372 0.00032425515 0.0003172465 0.00067019951 -515.27606 0 619100 -515.27606 -515.27606 5.0685803e-07 -1.014526e-08 1.0626233e-06 4.6809602e-07 -515.27606 0 619169 -515.27606 -515.27606 2.8208348e-09 2.2698389e-09 2.2747044e-08 -1.6554378e-08 -515.27606 0 Loop time of 1.08389 on 1 procs for 907 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 = -515.263638182 -515.276058703 -515.276058703 Force two-norm initial, final = 1.80765 3.56421e-11 Force max component initial, final = 1.70571 1.79536e-11 Final line search alpha, max atom move = 1 1.79536e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89198 | 0.89198 | 0.89198 | 0.0 | 82.29 Neigh | 0.065587 | 0.065587 | 0.065587 | 0.0 | 6.05 Comm | 0.032725 | 0.032725 | 0.032725 | 0.0 | 3.02 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.09 Other | | 0.09239 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 Neighbor list builds = 124 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 : 619169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619169 -515.43229 -515.43229 -700.36133 -163.60954 113.00272 -2050.4772 -515.43229 0 619200 -515.44336 -515.44336 66.323911 2.8687272 44.589189 151.51382 -515.44336 0 619300 -515.44397 -515.44397 -1.2961376 -2.1507815 -1.0628019 -0.6748294 -515.44397 0 619400 -515.44398 -515.44398 -0.64536403 -1.9343384 -0.17305962 0.1713059 -515.44398 0 619500 -515.44398 -515.44398 0.3494282 0.17871419 0.13717103 0.7323994 -515.44398 0 619600 -515.44398 -515.44398 -2.65716e-05 9.4646504e-05 -3.4704493e-05 -0.00013965681 -515.44398 0 619700 -515.44398 -515.44398 -2.5025052e-06 3.4348522e-07 9.7121217e-06 -1.7563123e-05 -515.44398 0 619756 -515.44398 -515.44398 -1.3824673e-08 -1.4134189e-08 -9.8190286e-09 -1.75208e-08 -515.44398 0 Loop time of 0.695238 on 1 procs for 587 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 = -515.432289618 -515.443979447 -515.443979447 Force two-norm initial, final = 1.72234 5.89122e-11 Force max component initial, final = 1.61838 2.29339e-11 Final line search alpha, max atom move = 1 2.29339e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57494 | 0.57494 | 0.57494 | 0.0 | 82.70 Neigh | 0.038695 | 0.038695 | 0.038695 | 0.0 | 5.57 Comm | 0.020541 | 0.020541 | 0.020541 | 0.0 | 2.95 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.09 Other | | 0.06032 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 619756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619756 -515.57848 -515.57848 -694.18223 -400.54685 131.35442 -1813.3543 -515.57848 0 619800 -515.58815 -515.58815 -21.121358 -12.037419 -35.037686 -16.288969 -515.58815 0 619900 -515.58848 -515.58848 -1.7180902 -0.64923425 -2.7905847 -1.7144517 -515.58848 0 620000 -515.58848 -515.58848 -1.0159431 -0.84526836 0.25553626 -2.4580972 -515.58848 0 620100 -515.58848 -515.58848 1.3891929 2.3127441 0.36105967 1.4937748 -515.58848 0 620200 -515.58848 -515.58848 0.47406825 0.13379705 0.81983752 0.46857019 -515.58848 0 620300 -515.58848 -515.58848 0.29403904 0.37169932 0.13955524 0.37086256 -515.58848 0 620350 -515.58848 -515.58848 0.022929839 0.055865096 -0.017981736 0.030906155 -515.58848 0 Loop time of 0.723936 on 1 procs for 594 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 = -515.578479696 -515.588484184 -515.588484184 Force two-norm initial, final = 1.55983 8.69884e-05 Force max component initial, final = 1.43075 4.40633e-05 Final line search alpha, max atom move = 1 4.40633e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59713 | 0.59713 | 0.59713 | 0.0 | 82.48 Neigh | 0.041753 | 0.041753 | 0.041753 | 0.0 | 5.77 Comm | 0.021647 | 0.021647 | 0.021647 | 0.0 | 2.99 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.08 Other | | 0.06269 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 620350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620350 -515.69015 -515.69015 -537.56867 -494.75742 204.50381 -1322.4524 -515.69015 0 620400 -515.69618 -515.69618 39.908295 47.799095 55.632282 16.293507 -515.69618 0 620500 -515.69629 -515.69629 -10.244502 -15.118493 -16.047701 0.43268763 -515.69629 0 620600 -515.6963 -515.6963 -16.771028 -10.357846 -9.8259348 -30.129304 -515.6963 0 620700 -515.69631 -515.69631 2.6172645 2.4862341 2.4800454 2.8855141 -515.69631 0 620800 -515.69632 -515.69632 1.0555067 0.10672892 0.077078074 2.982713 -515.69632 0 620900 -515.69632 -515.69632 1.1409443 0.21164571 1.9539778 1.2572095 -515.69632 0 621000 -515.69632 -515.69632 0.57079612 0.36707323 0.33374175 1.0115734 -515.69632 0 621100 -515.69632 -515.69632 -0.38428886 2.3996429 -0.33633744 -3.2161721 -515.69632 0 621200 -515.69632 -515.69632 0.065097048 0.078973775 0.061869687 0.054447682 -515.69632 0 621300 -515.69632 -515.69632 -0.00095226566 -0.00015547379 -0.0013116081 -0.0013897151 -515.69632 0 621400 -515.69632 -515.69632 -3.0765064e-06 -1.1098085e-05 -7.2206077e-06 9.0891738e-06 -515.69632 0 621500 -515.69632 -515.69632 -9.6883523e-08 4.8597328e-10 -1.6796231e-07 -1.2317423e-07 -515.69632 0 621597 -515.69632 -515.69632 5.6805698e-09 -6.1266608e-09 -3.8005364e-09 2.6968907e-08 -515.69632 0 Loop time of 1.57354 on 1 procs for 1247 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 = -515.69015125 -515.696317017 -515.696317017 Force two-norm initial, final = 1.20015 2.41184e-11 Force max component initial, final = 1.04309 2.12732e-11 Final line search alpha, max atom move = 1 2.12732e-11 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2242 | 1.2242 | 1.2242 | 0.0 | 77.80 Neigh | 0.16852 | 0.16852 | 0.16852 | 0.0 | 10.71 Comm | 0.050821 | 0.050821 | 0.050821 | 0.0 | 3.23 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.02 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.08 Other | | 0.1285 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 Neighbor list builds = 316 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621597 -515.75046 -515.75046 -187.14682 -442.00389 355.37318 -474.80975 -515.75046 0 621600 -515.75105 -515.75105 149.74205 1075.1466 36.633839 -662.5543 -515.75105 0 621700 -515.75239 -515.75239 1.1937873 -7.1707359 2.2019015 8.5501963 -515.75239 0 621800 -515.7524 -515.7524 -9.187431 -6.0424938 -21.856915 0.33711524 -515.7524 0 621900 -515.75241 -515.75241 -0.75512712 -0.73300488 -2.4376339 0.90525745 -515.75241 0 622000 -515.75241 -515.75241 0.15439206 0.059112624 0.2684135 0.13565005 -515.75241 0 622100 -515.75241 -515.75241 0.03159391 -0.11300504 0.13919463 0.068592139 -515.75241 0 622200 -515.75241 -515.75241 0.0063332017 -0.017448012 0.031379157 0.0050684599 -515.75241 0 622214 -515.75241 -515.75241 0.0097202429 0.010528357 0.029921903 -0.011289531 -515.75241 0 Loop time of 0.736699 on 1 procs for 617 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 = -515.75045974 -515.75241131 -515.75241131 Force two-norm initial, final = 0.631697 2.74538e-05 Force max component initial, final = 0.374421 2.35894e-05 Final line search alpha, max atom move = 1 2.35894e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61308 | 0.61308 | 0.61308 | 0.0 | 83.22 Neigh | 0.035608 | 0.035608 | 0.035608 | 0.0 | 4.83 Comm | 0.022161 | 0.022161 | 0.022161 | 0.0 | 3.01 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.09 Other | | 0.06507 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20150 ave 20150 max 20150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20150 Ave neighs/atom = 173.707 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 : 622214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622214 -515.75249 -515.75249 213.3237 -374.5974 539.04494 475.52357 -515.75249 0 622300 -515.75358 -515.75358 -7.352809 -7.1937113 -21.696624 6.8319082 -515.75358 0 622400 -515.75358 -515.75358 -0.12857492 -0.47749686 0.29543198 -0.20365987 -515.75358 0 622500 -515.75358 -515.75358 -0.40871254 -0.69072233 0.50706581 -1.0424811 -515.75358 0 622600 -515.75358 -515.75358 -0.029223425 -0.2102809 0.22889589 -0.10628526 -515.75358 0 622700 -515.75358 -515.75358 -0.009786768 -0.0050650886 -0.010775531 -0.013519684 -515.75358 0 622800 -515.75358 -515.75358 -0.00014450361 0.00011534741 -0.00050037699 -4.848124e-05 -515.75358 0 622900 -515.75358 -515.75358 -0.00033717321 -0.00043773988 -0.00031775248 -0.00025602727 -515.75358 0 622926 -515.75358 -515.75358 -7.1760235e-06 -6.9890886e-06 -6.2992247e-06 -8.2397573e-06 -515.75358 0 Loop time of 0.818913 on 1 procs for 712 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 = -515.752494446 -515.753583425 -515.753583425 Force two-norm initial, final = 0.661082 4.79118e-08 Force max component initial, final = 0.425046 1.31457e-08 Final line search alpha, max atom move = 1 1.31457e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69718 | 0.69718 | 0.69718 | 0.0 | 85.13 Neigh | 0.023765 | 0.023765 | 0.023765 | 0.0 | 2.90 Comm | 0.024096 | 0.024096 | 0.024096 | 0.0 | 2.94 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.09 Other | | 0.07304 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4390 ave 4390 max 4390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 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 : 622926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622926 -515.70965 -515.70965 383.93035 -472.47128 663.98481 960.27751 -515.70965 0 623000 -515.71197 -515.71197 2.8219841 -7.6396698 2.887244 13.218378 -515.71197 0 623100 -515.71198 -515.71198 -0.94847261 -2.7880948 -0.41614393 0.35882086 -515.71198 0 623200 -515.71198 -515.71198 -0.11484751 -0.12247026 -0.044991288 -0.17708097 -515.71198 0 623300 -515.71198 -515.71198 0.00047010679 0.0003021509 0.00065812684 0.00045004263 -515.71198 0 623400 -515.71198 -515.71198 -2.6068548e-07 -8.9843278e-06 -1.9834987e-06 1.018577e-05 -515.71198 0 623447 -515.71198 -515.71198 9.405574e-08 7.9581863e-08 2.4428175e-08 1.7815718e-07 -515.71198 0 Loop time of 0.60857 on 1 procs for 521 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 = -515.709652656 -515.711981287 -515.711981287 Force two-norm initial, final = 1.02531 2.65479e-10 Force max component initial, final = 0.757269 1.40487e-10 Final line search alpha, max atom move = 1 1.40487e-10 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5107 | 0.5107 | 0.5107 | 0.0 | 83.92 Neigh | 0.025465 | 0.025465 | 0.025465 | 0.0 | 4.18 Comm | 0.018099 | 0.018099 | 0.018099 | 0.0 | 2.97 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.09 Other | | 0.05361 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20158 ave 20158 max 20158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20158 Ave neighs/atom = 173.776 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 : 623447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623447 -515.64045 -515.64045 351.56886 -666.02135 695.16026 1025.5677 -515.64045 0 623500 -515.64331 -515.64331 -47.734048 -51.305271 -48.611386 -43.285487 -515.64331 0 623600 -515.64338 -515.64338 3.0740075 -3.7441056 3.5538826 9.4122456 -515.64338 0 623700 -515.64339 -515.64339 1.8779455 5.4326763 1.4200213 -1.218861 -515.64339 0 623800 -515.64339 -515.64339 0.70389322 2.8853031 -6.9835293 6.2099058 -515.64339 0 623900 -515.64339 -515.64339 0.46319086 -0.28428877 1.158875 0.51498632 -515.64339 0 624000 -515.64339 -515.64339 -0.0080546802 -0.1118529 0.072954748 0.014734107 -515.64339 0 624100 -515.64339 -515.64339 -0.16447451 -0.15875214 -0.1395441 -0.1951273 -515.64339 0 624200 -515.64339 -515.64339 0.00092955867 0.0043751458 -3.1048737e-05 -0.0015554211 -515.64339 0 624300 -515.64339 -515.64339 6.4606099e-05 -0.00030475062 0.00053026531 -3.1696393e-05 -515.64339 0 624400 -515.64339 -515.64339 -1.1861893e-05 2.3294429e-05 -6.0487496e-05 1.6073874e-06 -515.64339 0 624500 -515.64339 -515.64339 -1.2061652e-06 -3.8478655e-06 1.6649173e-06 -1.4355475e-06 -515.64339 0 624555 -515.64339 -515.64339 -1.339255e-08 -1.7901131e-08 -3.4468248e-08 1.2191728e-08 -515.64339 0 Loop time of 1.29845 on 1 procs for 1108 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 = -515.64045459 -515.643388201 -515.643388201 Force two-norm initial, final = 1.1483 5.03762e-11 Force max component initial, final = 0.808888 2.71818e-11 Final line search alpha, max atom move = 1 2.71818e-11 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0933 | 1.0933 | 1.0933 | 0.0 | 84.20 Neigh | 0.051564 | 0.051564 | 0.051564 | 0.0 | 3.97 Comm | 0.03774 | 0.03774 | 0.03774 | 0.0 | 2.91 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.09 Other | | 0.1145 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20142 ave 20142 max 20142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20142 Ave neighs/atom = 173.638 Neighbor list builds = 98 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 : 624555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624555 -515.55645 -515.55645 253.63943 -800.5164 635.4439 925.99079 -515.55645 0 624600 -515.55918 -515.55918 -9.5841603 -7.7088647 -0.18401028 -20.859606 -515.55918 0 624700 -515.55923 -515.55923 -5.4460123 -5.3252842 -6.663084 -4.3496688 -515.55923 0 624800 -515.55924 -515.55924 4.4545008 3.7889115 5.8347163 3.7398745 -515.55924 0 624900 -515.55924 -515.55924 -1.3122015 -3.2802932 -1.6241099 0.9677985 -515.55924 0 625000 -515.55924 -515.55924 0.0062441159 0.0026942078 0.0025224907 0.013515649 -515.55924 0 625100 -515.55924 -515.55924 0.000144937 0.0009898429 0.0010377347 -0.0015927666 -515.55924 0 625200 -515.55924 -515.55924 6.5558981e-06 -5.1254261e-06 1.3277305e-06 2.346539e-05 -515.55924 0 625296 -515.55924 -515.55924 4.7310678e-07 -4.2602765e-07 2.1602438e-06 -3.1489584e-07 -515.55924 0 Loop time of 0.891234 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 = -515.556451247 -515.55923612 -515.55923612 Force two-norm initial, final = 1.12854 1.78411e-09 Force max component initial, final = 0.730452 1.70375e-09 Final line search alpha, max atom move = 1 1.70375e-09 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74712 | 0.74712 | 0.74712 | 0.0 | 83.83 Neigh | 0.038663 | 0.038663 | 0.038663 | 0.0 | 4.34 Comm | 0.025926 | 0.025926 | 0.025926 | 0.0 | 2.91 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.09 Other | | 0.07858 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20162 ave 20162 max 20162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20162 Ave neighs/atom = 173.81 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 : 625296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625296 -515.46634 -515.46634 247.09661 -687.45347 554.11182 874.63147 -515.46634 0 625300 -515.46844 -515.46844 -352.83467 -431.13723 -191.34654 -436.02025 -515.46844 0 625400 -515.46892 -515.46892 0.20131441 -1.0182608 2.1901621 -0.56795812 -515.46892 0 625500 -515.46892 -515.46892 0.10233386 0.1405797 0.12391431 0.042507586 -515.46892 0 625600 -515.46892 -515.46892 0.10365656 -0.073508954 0.23702008 0.14745854 -515.46892 0 625700 -515.46892 -515.46892 3.1557247e-06 7.2153236e-06 1.7437314e-05 -1.5185463e-05 -515.46892 0 625800 -515.46892 -515.46892 2.1639371e-08 7.0444901e-08 1.1988204e-07 -1.2540883e-07 -515.46892 0 625843 -515.46892 -515.46892 8.2466545e-09 7.7445273e-09 9.4052684e-10 1.605491e-08 -515.46892 0 Loop time of 0.633747 on 1 procs for 547 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 = -515.466336909 -515.468923699 -515.468923699 Force two-norm initial, final = 1.02484 3.62654e-11 Force max component initial, final = 0.690003 1.26647e-11 Final line search alpha, max atom move = 1 1.26647e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53661 | 0.53661 | 0.53661 | 0.0 | 84.67 Neigh | 0.022626 | 0.022626 | 0.022626 | 0.0 | 3.57 Comm | 0.018306 | 0.018306 | 0.018306 | 0.0 | 2.89 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.09 Other | | 0.05553 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20330 ave 20330 max 20330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20330 Ave neighs/atom = 175.259 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 : 625843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625843 -515.37802 -515.37802 344.05268 -348.10667 470.72184 909.54287 -515.37802 0 625900 -515.38049 -515.38049 21.869342 -3.8571201 50.660999 18.804148 -515.38049 0 626000 -515.38051 -515.38051 -2.6598454 -0.68093301 -7.506612 0.20800889 -515.38051 0 626100 -515.38051 -515.38051 -2.7149899 -1.2908706 -6.6438315 -0.2102675 -515.38051 0 626200 -515.38051 -515.38051 0.0014939159 -0.073893346 0.03634954 0.042025553 -515.38051 0 626300 -515.38051 -515.38051 0.050352442 0.067643928 0.033149991 0.050263408 -515.38051 0 626400 -515.38051 -515.38051 0.0090332597 0.0072052326 0.0093922174 0.010502329 -515.38051 0 626500 -515.38051 -515.38051 0.00020856198 0.00012634903 0.00014891341 0.0003504235 -515.38051 0 626600 -515.38051 -515.38051 1.3744169e-08 -5.2862916e-07 -5.8786837e-08 6.2864851e-07 -515.38051 0 626646 -515.38051 -515.38051 2.6316394e-08 4.1523937e-08 -2.0495929e-08 5.7921176e-08 -515.38051 0 Loop time of 0.92261 on 1 procs for 803 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 = -515.378016053 -515.380509833 -515.380509833 Force two-norm initial, final = 0.902505 8.22552e-11 Force max component initial, final = 0.71761 4.56974e-11 Final line search alpha, max atom move = 1 4.56974e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79131 | 0.79131 | 0.79131 | 0.0 | 85.77 Neigh | 0.021002 | 0.021002 | 0.021002 | 0.0 | 2.28 Comm | 0.026273 | 0.026273 | 0.026273 | 0.0 | 2.85 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.09 Other | | 0.08303 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20318 ave 20318 max 20318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20318 Ave neighs/atom = 175.155 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 : 626646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626646 -515.29901 -515.29901 462.03855 29.491402 385.08052 971.54374 -515.29901 0 626700 -515.30133 -515.30133 -59.328326 -102.69188 12.161486 -87.454587 -515.30133 0 626800 -515.30138 -515.30138 0.58106778 0.35846371 1.1437182 0.24102146 -515.30138 0 626900 -515.30138 -515.30138 -0.27084253 -0.29045481 -0.65838841 0.13631561 -515.30138 0 627000 -515.30138 -515.30138 0.0027809387 0.034038994 -0.032858217 0.0071620386 -515.30138 0 627100 -515.30138 -515.30138 -0.00012412351 -0.00016950575 -7.4671474e-05 -0.0001281933 -515.30138 0 627200 -515.30138 -515.30138 1.6071015e-08 -3.628993e-08 5.8369207e-08 2.6133767e-08 -515.30138 0 627223 -515.30138 -515.30138 4.8879274e-08 -1.8960185e-08 7.1910234e-08 9.3687771e-08 -515.30138 0 Loop time of 0.66923 on 1 procs for 577 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 = -515.299007377 -515.301382643 -515.301382643 Force two-norm initial, final = 0.869605 9.98685e-11 Force max component initial, final = 0.76664 7.39314e-11 Final line search alpha, max atom move = 1 7.39314e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56314 | 0.56314 | 0.56314 | 0.0 | 84.15 Neigh | 0.026534 | 0.026534 | 0.026534 | 0.0 | 3.96 Comm | 0.019545 | 0.019545 | 0.019545 | 0.0 | 2.92 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.09 Other | | 0.05926 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20318 ave 20318 max 20318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20318 Ave neighs/atom = 175.155 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 : 627223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627223 -515.23657 -515.23657 507.47337 280.36013 288.57412 953.48586 -515.23657 0 627300 -515.23848 -515.23848 -11.748571 -2.5523939 -12.603162 -20.090157 -515.23848 0 627400 -515.2385 -515.2385 -3.6359951 -7.1574105 -6.8907741 3.1401992 -515.2385 0 627500 -515.2385 -515.2385 3.9720184 5.2695711 4.316742 2.3297423 -515.2385 0 627600 -515.2385 -515.2385 -1.0828406 -0.99776371 -1.0969347 -1.1538234 -515.2385 0 627700 -515.2385 -515.2385 -0.21400543 -0.22476282 -0.14232354 -0.27492994 -515.2385 0 627800 -515.2385 -515.2385 -0.030482401 0.11371999 -0.0015835935 -0.2035836 -515.2385 0 627900 -515.2385 -515.2385 -0.11700614 -0.094003666 -0.0083391661 -0.2486756 -515.2385 0 628000 -515.2385 -515.2385 -0.018324716 -0.021381059 -0.019961144 -0.013631946 -515.2385 0 628095 -515.2385 -515.2385 1.2283622e-05 0.00018609192 -0.00021651137 6.7270313e-05 -515.2385 0 Loop time of 0.996538 on 1 procs for 872 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 = -515.236573639 -515.238499335 -515.238499335 Force two-norm initial, final = 0.849011 2.36231e-07 Force max component initial, final = 0.752553 1.70933e-07 Final line search alpha, max atom move = 1 1.70933e-07 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82801 | 0.82801 | 0.82801 | 0.0 | 83.09 Neigh | 0.050034 | 0.050034 | 0.050034 | 0.0 | 5.02 Comm | 0.030051 | 0.030051 | 0.030051 | 0.0 | 3.02 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.08 Other | | 0.08744 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20286 ave 20286 max 20286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20286 Ave neighs/atom = 174.879 Neighbor list builds = 94 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 : 628095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628095 -515.19719 -515.19719 421.85761 309.46938 174.59625 781.50719 -515.19719 0 628100 -515.19794 -515.19794 -156.08639 -121.20331 -100.44783 -246.60802 -515.19794 0 628200 -515.19832 -515.19832 -0.27377956 -0.94470855 -0.10225778 0.22562765 -515.19832 0 628300 -515.19832 -515.19832 -0.032228439 -0.0035556383 0.1610668 -0.25419648 -515.19832 0 628400 -515.19832 -515.19832 0.0077801256 -0.011162439 0.061065322 -0.026562507 -515.19832 0 628500 -515.19832 -515.19832 2.9712916e-05 -0.00023866836 0.0017496781 -0.001421871 -515.19832 0 628600 -515.19832 -515.19832 -4.5705725e-08 -8.9077534e-08 -7.744667e-08 2.9407031e-08 -515.19832 0 628608 -515.19832 -515.19832 3.5413563e-09 2.1230123e-08 5.1965656e-08 -6.257171e-08 -515.19832 0 Loop time of 0.576117 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 = -515.19718792 -515.198319354 -515.198319354 Force two-norm initial, final = 0.697102 6.87386e-11 Force max component initial, final = 0.616973 4.94013e-11 Final line search alpha, max atom move = 1 4.94013e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47915 | 0.47915 | 0.47915 | 0.0 | 83.17 Neigh | 0.028292 | 0.028292 | 0.028292 | 0.0 | 4.91 Comm | 0.01727 | 0.01727 | 0.01727 | 0.0 | 3.00 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.09 Other | | 0.05074 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 628608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628608 -515.18627 -515.18627 200.59192 140.27343 26.906137 434.59618 -515.18627 0 628700 -515.18666 -515.18666 -1.2633602 -1.1777208 -1.0176217 -1.5947381 -515.18666 0 628800 -515.18666 -515.18666 -0.45091924 -0.33098853 -1.2361216 0.2143524 -515.18666 0 628900 -515.18666 -515.18666 -0.26997939 0.70749895 -0.30230377 -1.2151333 -515.18666 0 629000 -515.18666 -515.18666 0.02886166 0.063668327 0.16449919 -0.14158254 -515.18666 0 629100 -515.18666 -515.18666 0.017478853 0.0250587 0.016171162 0.011206697 -515.18666 0 629148 -515.18666 -515.18666 0.013023033 0.016210467 0.0030640227 0.019794611 -515.18666 0 Loop time of 0.654599 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 = -515.186271547 -515.18666063 -515.18666063 Force two-norm initial, final = 0.370921 2.075e-05 Force max component initial, final = 0.343174 1.56306e-05 Final line search alpha, max atom move = 1 1.56306e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55502 | 0.55502 | 0.55502 | 0.0 | 84.79 Neigh | 0.018678 | 0.018678 | 0.018678 | 0.0 | 2.85 Comm | 0.019095 | 0.019095 | 0.019095 | 0.0 | 2.92 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.09 Other | | 0.06104 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 629148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629148 -515.20289 -515.20289 -81.138938 -111.14151 -123.37088 -8.9044215 -515.20289 0 629200 -515.20318 -515.20318 -15.981982 -19.219857 -12.833818 -15.89227 -515.20318 0 629300 -515.20319 -515.20319 -4.319847 -4.5241306 -3.8800579 -4.5553525 -515.20319 0 629400 -515.2032 -515.2032 7.5867964 7.6128157 7.0086607 8.1389128 -515.2032 0 629500 -515.2032 -515.2032 0.11140238 0.6764275 0.40819985 -0.75042021 -515.2032 0 629600 -515.2032 -515.2032 0.088842746 0.13574846 0.03431145 0.096468324 -515.2032 0 629700 -515.2032 -515.2032 0.00010661886 0.00035038807 -6.256602e-05 3.2034529e-05 -515.2032 0 629786 -515.2032 -515.2032 5.3175585e-07 -1.9190963e-07 7.9175692e-07 9.9542027e-07 -515.2032 0 Loop time of 0.745195 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 = -515.20289417 -515.20319699 -515.20319699 Force two-norm initial, final = 0.164289 5.24824e-09 Force max component initial, final = 0.0974289 1.36597e-09 Final line search alpha, max atom move = 1 1.36597e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60835 | 0.60835 | 0.60835 | 0.0 | 81.64 Neigh | 0.049108 | 0.049108 | 0.049108 | 0.0 | 6.59 Comm | 0.022764 | 0.022764 | 0.022764 | 0.0 | 3.05 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.09 Other | | 0.06412 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 629786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629786 -515.24024 -515.24024 -308.45171 -287.72108 -247.74035 -389.89371 -515.24024 0 629800 -515.24106 -515.24106 77.210439 -15.039628 158.09063 88.580313 -515.24106 0 629900 -515.24111 -515.24111 11.235455 22.738224 -0.33741449 11.305555 -515.24111 0 630000 -515.24111 -515.24111 -0.78305262 -0.42423364 -0.18959444 -1.7353298 -515.24111 0 630100 -515.24111 -515.24111 -0.52685461 -0.39300375 -0.37694055 -0.81061954 -515.24111 0 630200 -515.24111 -515.24111 0.56784119 0.49404692 0.60024973 0.60922694 -515.24111 0 630300 -515.24111 -515.24111 0.00016219092 0.0003313726 -9.9030396e-05 0.00025423056 -515.24111 0 630400 -515.24111 -515.24111 -0.00053896536 -0.00041924954 -0.00043657751 -0.00076106903 -515.24111 0 630500 -515.24111 -515.24111 -1.1474172e-07 -2.9585588e-08 -1.7087906e-07 -1.4376051e-07 -515.24111 0 630572 -515.24111 -515.24111 -1.1225448e-09 1.9956892e-09 1.0840482e-09 -6.4473718e-09 -515.24111 0 Loop time of 0.883803 on 1 procs for 786 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 = -515.240238023 -515.241110585 -515.241110585 Force two-norm initial, final = 0.462453 2.78098e-11 Force max component initial, final = 0.307895 6.04253e-12 Final line search alpha, max atom move = 1 6.04253e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76073 | 0.76073 | 0.76073 | 0.0 | 86.07 Neigh | 0.016254 | 0.016254 | 0.016254 | 0.0 | 1.84 Comm | 0.025214 | 0.025214 | 0.025214 | 0.0 | 2.85 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.09 Other | | 0.08063 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20278 ave 20278 max 20278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20278 Ave neighs/atom = 174.81 Neighbor list builds = 31 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 : 630572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630572 -515.29206 -515.29206 -414.8064 -259.31179 -342.71066 -642.39676 -515.29206 0 630600 -515.29358 -515.29358 2.0392379 0.05844963 -33.419999 39.479263 -515.29358 0 630700 -515.29366 -515.29366 10.398442 16.979314 13.268711 0.94730101 -515.29366 0 630800 -515.29367 -515.29367 -9.188255 -12.732786 -11.131393 -3.7005862 -515.29367 0 630900 -515.29367 -515.29367 0.30594339 0.025835366 0.46744168 0.42455312 -515.29367 0 631000 -515.29367 -515.29367 0.011066619 -0.81242084 -0.65218857 1.4978093 -515.29367 0 631100 -515.29367 -515.29367 -0.0027844259 0.025016104 -0.0062475563 -0.027121825 -515.29367 0 631200 -515.29367 -515.29367 -0.0044881774 -0.0035621163 -0.00444864 -0.0054537759 -515.29367 0 631300 -515.29367 -515.29367 -3.7047898e-07 -4.3872844e-07 -5.4406512e-07 -1.286434e-07 -515.29367 0 631400 -515.29367 -515.29367 -6.1190016e-08 -1.3951398e-08 -5.9522698e-08 -1.1009595e-07 -515.29367 0 631424 -515.29367 -515.29367 -2.2366975e-09 1.9800422e-09 2.5145851e-09 -1.120472e-08 -515.29367 0 Loop time of 1.04303 on 1 procs for 852 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 = -515.292063918 -515.293669166 -515.293669166 Force two-norm initial, final = 0.650855 1.41099e-11 Force max component initial, final = 0.507213 8.84586e-12 Final line search alpha, max atom move = 1 8.84586e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83486 | 0.83486 | 0.83486 | 0.0 | 80.04 Neigh | 0.085649 | 0.085649 | 0.085649 | 0.0 | 8.21 Comm | 0.032723 | 0.032723 | 0.032723 | 0.0 | 3.14 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.09 Other | | 0.08868 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 Neighbor list builds = 164 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631424 -515.35445 -515.35445 -412.54367 -28.749622 -421.87227 -787.00912 -515.35445 0 631500 -515.3566 -515.3566 16.75155 14.219515 20.914228 15.120905 -515.3566 0 631600 -515.35662 -515.35662 -5.7238739 -6.6145707 -5.646078 -4.9109729 -515.35662 0 631700 -515.35662 -515.35662 2.2397161 2.6703664 2.4170091 1.6317728 -515.35662 0 631800 -515.35662 -515.35662 0.1104609 0.26432893 0.049800466 0.0172533 -515.35662 0 631900 -515.35662 -515.35662 -0.016787091 0.002601939 -0.013509442 -0.039453769 -515.35662 0 632000 -515.35662 -515.35662 -0.022403376 0.034211584 -0.12348501 0.022063298 -515.35662 0 632100 -515.35662 -515.35662 -0.0068081322 0.018808768 -0.043464678 0.0042315134 -515.35662 0 632124 -515.35662 -515.35662 -0.0076902158 -0.0030039926 -0.0017819254 -0.018284729 -515.35662 0 Loop time of 0.862293 on 1 procs for 700 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 = -515.354445603 -515.356624235 -515.356624235 Force two-norm initial, final = 0.75106 2.6808e-05 Force max component initial, final = 0.621261 1.4433e-05 Final line search alpha, max atom move = 1 1.4433e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6896 | 0.6896 | 0.6896 | 0.0 | 79.97 Neigh | 0.071222 | 0.071222 | 0.071222 | 0.0 | 8.26 Comm | 0.026964 | 0.026964 | 0.026964 | 0.0 | 3.13 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.08 Other | | 0.07362 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20258 ave 20258 max 20258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20258 Ave neighs/atom = 174.638 Neighbor list builds = 132 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 : 632124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632124 -515.42347 -515.42347 -368.57404 270.86702 -496.21871 -880.37042 -515.42347 0 632200 -515.42602 -515.42602 20.693609 24.833688 50.913192 -13.666054 -515.42602 0 632300 -515.42606 -515.42606 -0.42631524 2.0818712 -1.5240452 -1.8367718 -515.42606 0 632400 -515.42607 -515.42607 0.6656543 0.5133743 0.93288308 0.55070552 -515.42607 0 632500 -515.42607 -515.42607 -0.0030090308 -0.020826428 -0.025438391 0.037237727 -515.42607 0 632600 -515.42607 -515.42607 -1.302785e-06 2.2021382e-05 1.9351227e-05 -4.5280964e-05 -515.42607 0 632700 -515.42607 -515.42607 -1.370511e-08 8.7326693e-08 1.1255388e-07 -2.409959e-07 -515.42607 0 632788 -515.42607 -515.42607 5.1217021e-09 2.5120482e-09 1.9359627e-08 -6.506569e-09 -515.42607 0 Loop time of 0.77863 on 1 procs for 664 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 = -515.423468079 -515.426065352 -515.426065352 Force two-norm initial, final = 0.86972 1.73508e-11 Force max component initial, final = 0.69481 1.52783e-11 Final line search alpha, max atom move = 1 1.52783e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62852 | 0.62852 | 0.62852 | 0.0 | 80.72 Neigh | 0.058314 | 0.058314 | 0.058314 | 0.0 | 7.49 Comm | 0.024383 | 0.024383 | 0.024383 | 0.0 | 3.13 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.08 Other | | 0.06662 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 112 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 : 632788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632788 -515.49396 -515.49396 -324.12101 517.03542 -567.88061 -921.51783 -515.49396 0 632800 -515.49645 -515.49645 -22.394804 -16.98118 -43.205622 -6.9976095 -515.49645 0 632900 -515.49681 -515.49681 -7.0993342 -7.0095636 -0.35253722 -13.935902 -515.49681 0 633000 -515.49681 -515.49681 -6.8783002 -2.5619678 -6.260991 -11.811942 -515.49681 0 633100 -515.49681 -515.49681 0.62005498 0.6475027 1.0227694 0.18989287 -515.49681 0 633200 -515.49681 -515.49681 0.043896996 0.00088614575 0.12996021 0.00084463042 -515.49681 0 633300 -515.49681 -515.49681 0.0039591194 0.0057058834 0.0031891229 0.0029823518 -515.49681 0 633400 -515.49681 -515.49681 0.0011679874 0.00072830687 -0.00025805836 0.0030337135 -515.49681 0 633494 -515.49681 -515.49681 0.0033233236 0.0031922107 0.0032602004 0.0035175596 -515.49681 0 Loop time of 0.820742 on 1 procs for 706 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 = -515.493961418 -515.496810005 -515.496810005 Force two-norm initial, final = 0.985297 4.60355e-06 Force max component initial, final = 0.727141 2.77577e-06 Final line search alpha, max atom move = 1 2.77577e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69275 | 0.69275 | 0.69275 | 0.0 | 84.41 Neigh | 0.027718 | 0.027718 | 0.027718 | 0.0 | 3.38 Comm | 0.024151 | 0.024151 | 0.024151 | 0.0 | 2.94 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.09 Other | | 0.07525 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 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 : 633494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633494 -515.5591 -515.5591 -325.5753 584.53388 -630.24654 -931.01324 -515.5591 0 633500 -515.56125 -515.56125 140.57237 265.09802 39.333096 117.28598 -515.56125 0 633600 -515.56197 -515.56197 18.270324 -12.387245 3.4487077 63.749508 -515.56197 0 633700 -515.56201 -515.56201 11.874912 0.840205 1.7195959 33.064935 -515.56201 0 633800 -515.56203 -515.56203 4.715152 0.37776529 1.0247432 12.742948 -515.56203 0 633900 -515.56203 -515.56203 -0.86614438 -0.87524677 -0.99495424 -0.72823213 -515.56203 0 634000 -515.56203 -515.56203 -0.32257722 -0.86654475 -0.0040310921 -0.097155818 -515.56203 0 634100 -515.56203 -515.56203 -0.22599544 -0.3973805 -0.23179985 -0.048805978 -515.56203 0 634200 -515.56203 -515.56203 0.87934851 0.77397394 0.76958133 1.0944903 -515.56203 0 634300 -515.56203 -515.56203 -0.029397346 -0.050735544 -0.011321155 -0.02613534 -515.56203 0 634400 -515.56203 -515.56203 -0.032804644 -0.030054518 -0.028657263 -0.03970215 -515.56203 0 634500 -515.56203 -515.56203 -0.03209125 -0.051222427 -0.015493505 -0.029557818 -515.56203 0 634600 -515.56203 -515.56203 -0.0026054917 -0.0020028925 -0.0028612746 -0.0029523081 -515.56203 0 634700 -515.56203 -515.56203 -2.2505286e-07 -2.903351e-07 -2.2959548e-07 -1.5522799e-07 -515.56203 0 634756 -515.56203 -515.56203 -5.5555052e-08 -4.7213225e-08 -4.3199227e-08 -7.6252703e-08 -515.56203 0 Loop time of 1.6656 on 1 procs for 1262 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 = -515.559099844 -515.562033216 -515.562033216 Force two-norm initial, final = 1.0345 7.91022e-11 Force max component initial, final = 0.734496 6.01622e-11 Final line search alpha, max atom move = 1 6.01622e-11 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2215 | 1.2215 | 1.2215 | 0.0 | 73.34 Neigh | 0.25293 | 0.25293 | 0.25293 | 0.0 | 15.19 Comm | 0.057165 | 0.057165 | 0.057165 | 0.0 | 3.43 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.02 Modify | 0.0013242 | 0.0013242 | 0.0013242 | 0.0 | 0.08 Other | | 0.1324 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20062 ave 20062 max 20062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20062 Ave neighs/atom = 172.948 Neighbor list builds = 468 Dangerous builds = 419 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634756 -515.60918 -515.60918 -331.51138 502.06959 -629.54263 -867.06109 -515.60918 0 634800 -515.61169 -515.61169 15.441729 4.6107799 3.150746 38.56366 -515.61169 0 634900 -515.6118 -515.6118 5.6211739 -4.7071412 17.616554 3.954109 -515.6118 0 635000 -515.6118 -515.6118 -0.96984709 -0.6736802 0.022597189 -2.2584583 -515.6118 0 635073 -515.6118 -515.6118 0.01880773 0.13783276 -0.068060368 -0.013349205 -515.6118 0 Loop time of 0.35678 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 = -515.609179084 -515.611796789 -515.611796789 Force two-norm initial, final = 0.96447 0.000145278 Force max component initial, final = 0.683908 0.000108661 Final line search alpha, max atom move = 1 0.000108661 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28772 | 0.28772 | 0.28772 | 0.0 | 80.64 Neigh | 0.027458 | 0.027458 | 0.027458 | 0.0 | 7.70 Comm | 0.011106 | 0.011106 | 0.011106 | 0.0 | 3.11 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.09 Other | | 0.0301 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 635073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635073 -515.63152 -515.63152 -205.63313 471.52067 -541.46426 -546.95579 -515.63152 0 635100 -515.63278 -515.63278 -7.2213692 -10.750388 -10.79784 -0.11588023 -515.63278 0 635200 -515.63291 -515.63291 14.786211 11.144919 10.724801 22.488913 -515.63291 0 635300 -515.63291 -515.63291 1.098546 3.1308821 4.8303861 -4.6656303 -515.63291 0 635400 -515.63292 -515.63292 3.9738612 1.0687809 1.9532024 8.8996002 -515.63292 0 635500 -515.63292 -515.63292 -0.75426219 -1.2042819 -0.70703383 -0.35147083 -515.63292 0 635600 -515.63292 -515.63292 -0.03435253 -0.045289216 -0.0094151645 -0.04835321 -515.63292 0 635700 -515.63292 -515.63292 5.7237575e-06 1.4240138e-06 2.9729465e-05 -1.3982206e-05 -515.63292 0 635800 -515.63292 -515.63292 -6.3352805e-07 3.2179277e-07 -2.9600064e-06 7.3762951e-07 -515.63292 0 635834 -515.63292 -515.63292 1.1953708e-07 -9.4674634e-07 -2.4302534e-07 1.5483829e-06 -515.63292 0 Loop time of 0.923286 on 1 procs for 761 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 = -515.63152306 -515.632919596 -515.632919596 Force two-norm initial, final = 0.731756 1.46322e-09 Force max component initial, final = 0.431331 1.22113e-09 Final line search alpha, max atom move = 1 1.22113e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75733 | 0.75733 | 0.75733 | 0.0 | 82.03 Neigh | 0.05558 | 0.05558 | 0.05558 | 0.0 | 6.02 Comm | 0.027933 | 0.027933 | 0.027933 | 0.0 | 3.03 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.09 Other | | 0.08142 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20486 ave 20486 max 20486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20486 Ave neighs/atom = 176.603 Neighbor list builds = 104 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 : 635834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635834 -515.60941 -515.60941 168.14886 612.31009 -385.8532 277.98967 -515.60941 0 635900 -515.61071 -515.61071 9.6418124 16.85668 -16.423605 28.492362 -515.61071 0 636000 -515.61077 -515.61077 1.8088726 2.9941259 0.8169448 1.615547 -515.61077 0 636100 -515.61077 -515.61077 0.49346531 -0.068222061 1.6047705 -0.056152525 -515.61077 0 636200 -515.61077 -515.61077 -0.0062979574 -0.007098433 -0.0055277713 -0.0062676679 -515.61077 0 636300 -515.61077 -515.61077 -6.1343782e-05 4.3466391e-05 -0.00016487766 -6.2620078e-05 -515.61077 0 636400 -515.61077 -515.61077 -5.9045901e-07 -1.1401289e-06 -1.3117216e-06 6.8047339e-07 -515.61077 0 636425 -515.61077 -515.61077 5.5982554e-09 2.3700092e-08 -7.0936989e-09 1.8837358e-10 -515.61077 0 Loop time of 0.689602 on 1 procs for 591 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 = -515.609411098 -515.610767713 -515.610767713 Force two-norm initial, final = 0.638551 4.08342e-11 Force max component initial, final = 0.482808 1.86846e-11 Final line search alpha, max atom move = 1 1.86846e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57599 | 0.57599 | 0.57599 | 0.0 | 83.53 Neigh | 0.031175 | 0.031175 | 0.031175 | 0.0 | 4.52 Comm | 0.020615 | 0.020615 | 0.020615 | 0.0 | 2.99 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.09 Other | | 0.06108 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 636425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636425 -515.53606 -515.53606 614.27861 745.86418 -222.69035 1319.662 -515.53606 0 636500 -515.54148 -515.54148 -24.161089 -4.7280474 51.596971 -119.35219 -515.54148 0 636600 -515.54157 -515.54157 -7.4011642 -18.693393 -20.3333 16.823199 -515.54157 0 636700 -515.54159 -515.54159 -0.040518138 -0.08616965 -0.2500572 0.21467243 -515.54159 0 636800 -515.54159 -515.54159 -0.45870478 -0.40648515 -0.26063712 -0.70899208 -515.54159 0 636900 -515.54159 -515.54159 -0.050011597 -0.0087699068 -0.074676857 -0.066588026 -515.54159 0 637000 -515.54159 -515.54159 -0.02948577 -0.054408162 -0.0015950627 -0.032454086 -515.54159 0 637100 -515.54159 -515.54159 -0.00046863416 -0.0004455145 -0.00031595013 -0.00064443783 -515.54159 0 637200 -515.54159 -515.54159 -6.2116556e-08 -1.1870194e-06 1.076429e-06 -7.5759324e-08 -515.54159 0 637227 -515.54159 -515.54159 -1.2420444e-07 6.2331621e-07 -5.9418847e-07 -4.0174106e-07 -515.54159 0 Loop time of 1.02722 on 1 procs for 802 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 = -515.536060497 -515.541594007 -515.541594007 Force two-norm initial, final = 1.27039 7.58936e-10 Force max component initial, final = 1.04064 4.91599e-10 Final line search alpha, max atom move = 1 4.91599e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77986 | 0.77986 | 0.77986 | 0.0 | 75.92 Neigh | 0.12761 | 0.12761 | 0.12761 | 0.0 | 12.42 Comm | 0.034032 | 0.034032 | 0.034032 | 0.0 | 3.31 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.08 Other | | 0.08471 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20058 ave 20058 max 20058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20058 Ave neighs/atom = 172.914 Neighbor list builds = 231 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637227 -515.42537 -515.42537 831.35638 685.73452 -128.12595 1936.4606 -515.42537 0 637300 -515.43533 -515.43533 -52.896473 -11.793024 -112.016 -34.880396 -515.43533 0 637400 -515.43543 -515.43543 -0.59623189 3.5911714 -4.0887312 -1.2911358 -515.43543 0 637500 -515.43544 -515.43544 0.16076845 -2.5212037 3.0960686 -0.092559603 -515.43544 0 637600 -515.43544 -515.43544 -0.064406527 -0.47444772 -0.24432777 0.52555592 -515.43544 0 637700 -515.43544 -515.43544 -0.0023296468 0.005545182 -0.0014137559 -0.011120366 -515.43544 0 637800 -515.43544 -515.43544 -9.8575674e-06 -6.3327744e-06 -7.6002042e-06 -1.5639724e-05 -515.43544 0 637900 -515.43544 -515.43544 -6.753351e-07 4.809754e-06 -4.0491436e-06 -2.7866157e-06 -515.43544 0 637933 -515.43544 -515.43544 1.4770834e-07 1.5713268e-07 1.2592867e-07 1.6006367e-07 -515.43544 0 Loop time of 0.842416 on 1 procs for 706 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 = -515.425370412 -515.435436283 -515.435436283 Force two-norm initial, final = 1.7133 2.25657e-10 Force max component initial, final = 1.5275 1.26254e-10 Final line search alpha, max atom move = 1 1.26254e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69401 | 0.69401 | 0.69401 | 0.0 | 82.38 Neigh | 0.046441 | 0.046441 | 0.046441 | 0.0 | 5.51 Comm | 0.025784 | 0.025784 | 0.025784 | 0.0 | 3.06 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.09 Other | | 0.0753 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 637933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637933 -515.29094 -515.29094 806.00365 424.52499 -115.76596 2109.2519 -515.29094 0 638000 -515.30237 -515.30237 -21.712556 -15.255274 -28.467646 -21.414747 -515.30237 0 638100 -515.30246 -515.30246 -0.33511672 -0.27085025 0.31761575 -1.0521156 -515.30246 0 638200 -515.30246 -515.30246 -1.139854 -1.5547377 -0.2208293 -1.6439951 -515.30246 0 638300 -515.30246 -515.30246 0.021250274 0.017911022 0.0079731884 0.037866611 -515.30246 0 638400 -515.30246 -515.30246 3.9058799e-05 -6.0535001e-06 8.6144154e-05 3.7085743e-05 -515.30246 0 638495 -515.30246 -515.30246 1.7199573e-08 -2.5669597e-07 3.7821686e-07 -6.9922176e-08 -515.30246 0 Loop time of 0.644856 on 1 procs for 562 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 = -515.290943047 -515.302457996 -515.302457996 Force two-norm initial, final = 1.80564 3.77031e-10 Force max component initial, final = 1.66447 2.98589e-10 Final line search alpha, max atom move = 1 2.98589e-10 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53427 | 0.53427 | 0.53427 | 0.0 | 82.85 Neigh | 0.03352 | 0.03352 | 0.03352 | 0.0 | 5.20 Comm | 0.019316 | 0.019316 | 0.019316 | 0.0 | 3.00 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.09 Other | | 0.05709 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 638495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638495 -515.13739 -515.13739 674.44574 36.792607 -131.78552 2118.3301 -515.13739 0 638500 -515.1465 -515.1465 -670.79612 -532.0384 -533.27987 -947.07007 -515.1465 0 638600 -515.14889 -515.14889 -1.411701 -2.9201067 -0.58925655 -0.72573985 -515.14889 0 638700 -515.1489 -515.1489 -4.0420317 -5.6084124 -3.8678729 -2.6498098 -515.1489 0 638800 -515.1489 -515.1489 1.5345212 2.0208387 1.3769462 1.2057787 -515.1489 0 638900 -515.1489 -515.1489 -0.1396554 0.031131646 -0.4312227 -0.018875138 -515.1489 0 639000 -515.1489 -515.1489 0.00016342533 0.0036919612 -0.0050740304 0.0018723452 -515.1489 0 639100 -515.1489 -515.1489 0.0032423553 0.0044475358 0.0024602399 0.0028192903 -515.1489 0 639200 -515.1489 -515.1489 3.91437e-08 2.9326275e-06 -2.2666334e-06 -5.4856309e-07 -515.1489 0 639250 -515.1489 -515.1489 3.715782e-08 9.9081445e-07 1.0868495e-06 -1.9661905e-06 -515.1489 0 Loop time of 0.850158 on 1 procs for 755 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 = -515.137390951 -515.148897648 -515.148897648 Force two-norm initial, final = 1.788 2.71242e-09 Force max component initial, final = 1.67224 1.5519e-09 Final line search alpha, max atom move = 1 1.5519e-09 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71791 | 0.71791 | 0.71791 | 0.0 | 84.44 Neigh | 0.029669 | 0.029669 | 0.029669 | 0.0 | 3.49 Comm | 0.025016 | 0.025016 | 0.025016 | 0.0 | 2.94 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.09 Other | | 0.07666 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 639250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639250 -514.97115 -514.97115 536.70357 -355.60497 -135.42439 2101.1401 -514.97115 0 639300 -514.98223 -514.98223 31.294426 11.987733 22.699283 59.196264 -514.98223 0 639400 -514.98247 -514.98247 -1.5974842 0.2956964 0.60146302 -5.689612 -514.98247 0 639500 -514.98247 -514.98247 -3.501509 0.88193785 -6.8232067 -4.5632582 -514.98247 0 639600 -514.98247 -514.98247 -0.24171956 0.46121788 -0.15446766 -1.0319089 -514.98247 0 639700 -514.98247 -514.98247 -0.016673475 -0.061820297 0.013659203 -0.001859331 -514.98247 0 639800 -514.98247 -514.98247 -0.0054860209 -0.0078992933 -0.0024166074 -0.0061421618 -514.98247 0 639900 -514.98247 -514.98247 -0.0045011457 0.0013380394 -0.0033774052 -0.011464071 -514.98247 0 639932 -514.98247 -514.98247 -0.00057173941 -0.0029579728 0.002640725 -0.0013979704 -514.98247 0 Loop time of 0.767258 on 1 procs for 682 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 = -514.971152194 -514.982469491 -514.982469491 Force two-norm initial, final = 1.79772 3.36486e-06 Force max component initial, final = 1.65915 2.33686e-06 Final line search alpha, max atom move = 1 2.33686e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6393 | 0.6393 | 0.6393 | 0.0 | 83.32 Neigh | 0.035856 | 0.035856 | 0.035856 | 0.0 | 4.67 Comm | 0.023474 | 0.023474 | 0.023474 | 0.0 | 3.06 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.09 Other | | 0.06776 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 639932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639932 -514.80279 -514.80279 442.23914 -652.98997 -113.64947 2093.3569 -514.80279 0 640000 -514.81376 -514.81376 15.729201 16.377099 10.515885 20.29462 -514.81376 0 640100 -514.81394 -514.81394 0.2459452 0.38825804 0.25508775 0.094489807 -514.81394 0 640200 -514.81394 -514.81394 0.011706545 0.028975857 0.0092476723 -0.0031038931 -514.81394 0 640262 -514.81394 -514.81394 0.0018549118 0.0050346057 -0.0053921691 0.0059222989 -514.81394 0 Loop time of 0.384936 on 1 procs for 330 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 = -514.802793873 -514.81393944 -514.81393944 Force two-norm initial, final = 1.83995 9.05687e-06 Force max component initial, final = 1.65339 4.67648e-06 Final line search alpha, max atom move = 1 4.67648e-06 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30359 | 0.30359 | 0.30359 | 0.0 | 78.87 Neigh | 0.036241 | 0.036241 | 0.036241 | 0.0 | 9.41 Comm | 0.012265 | 0.012265 | 0.012265 | 0.0 | 3.19 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.09 Other | | 0.03243 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 77 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 : 640262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640262 -514.64481 -514.64481 353.53905 -818.08661 -118.76541 1997.4692 -514.64481 0 640300 -514.65451 -514.65451 11.424866 10.673069 31.409303 -7.8077736 -514.65451 0 640400 -514.65477 -514.65477 20.087317 29.432385 5.6919562 25.137609 -514.65477 0 640500 -514.65477 -514.65477 -4.3077676 -6.29974 -3.0564523 -3.5671105 -514.65477 0 640600 -514.65477 -514.65477 -0.22698273 -0.19633096 -0.9109623 0.42634506 -514.65477 0 640700 -514.65477 -514.65477 -0.091666993 -0.10868375 -0.090525152 -0.075792073 -514.65477 0 640790 -514.65477 -514.65477 0.010060548 0.013374745 0.012010787 0.0047961099 -514.65477 0 Loop time of 0.642674 on 1 procs for 528 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 = -514.644809852 -514.654770894 -514.654770894 Force two-norm initial, final = 1.80233 2.20026e-05 Force max component initial, final = 1.578 1.05715e-05 Final line search alpha, max atom move = 1 1.05715e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51857 | 0.51857 | 0.51857 | 0.0 | 80.69 Neigh | 0.046957 | 0.046957 | 0.046957 | 0.0 | 7.31 Comm | 0.020024 | 0.020024 | 0.020024 | 0.0 | 3.12 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.09 Other | | 0.05646 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 640790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640790 -514.50466 -514.50466 291.37849 -783.24336 -153.50212 1810.8809 -514.50466 0 640800 -514.51155 -514.51155 -135.88074 -178.17424 -72.258649 -157.20933 -514.51155 0 640900 -514.51258 -514.51258 13.763379 74.567351 -4.9585409 -28.318673 -514.51258 0 641000 -514.5126 -514.5126 1.1026388 0.27318551 2.3859622 0.6487688 -514.5126 0 641100 -514.5126 -514.5126 0.37188953 0.76775271 -0.25456645 0.60248232 -514.5126 0 641200 -514.5126 -514.5126 0.013282051 -0.039406599 -0.014544171 0.093796925 -514.5126 0 641300 -514.5126 -514.5126 0.015944443 0.076603684 -0.10568978 0.076919424 -514.5126 0 641400 -514.5126 -514.5126 0.019937721 0.02949739 0.0023632277 0.027952544 -514.5126 0 641451 -514.5126 -514.5126 -0.0014829776 -0.0018646034 -0.003291158 0.00070682868 -514.5126 0 Loop time of 0.787999 on 1 procs for 661 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 = -514.504655302 -514.512599934 -514.512599934 Force two-norm initial, final = 1.64561 1.07289e-05 Force max component initial, final = 1.43087 2.60087e-06 Final line search alpha, max atom move = 1 2.60087e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64618 | 0.64618 | 0.64618 | 0.0 | 82.00 Neigh | 0.047819 | 0.047819 | 0.047819 | 0.0 | 6.07 Comm | 0.024138 | 0.024138 | 0.024138 | 0.0 | 3.06 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.09 Other | | 0.06906 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 641451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641451 -514.47498 -514.47498 73.807691 -6.0397209 -230.28568 457.74848 -514.47498 0 641500 -514.47549 -514.47549 23.870122 18.29268 3.7490435 49.568644 -514.47549 0 641600 -514.4755 -514.4755 1.7984476 1.453097 2.5212201 1.4210256 -514.4755 0 641700 -514.4755 -514.4755 0.035635583 0.70356986 0.37744559 -0.97410871 -514.4755 0 641800 -514.4755 -514.4755 -0.015283146 0.46809504 -0.14702939 -0.36691509 -514.4755 0 641900 -514.4755 -514.4755 -0.05351287 0.022177019 -0.088267115 -0.094448512 -514.4755 0 642000 -514.4755 -514.4755 0.062684671 0.11043704 0.022538458 0.055078512 -514.4755 0 642100 -514.4755 -514.4755 0.0027901589 0.0046034855 4.6107633e-05 0.0037208836 -514.4755 0 642198 -514.4755 -514.4755 2.4774925e-06 1.1559773e-05 5.0116726e-05 -5.4244022e-05 -514.4755 0 Loop time of 0.833289 on 1 procs for 747 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 = -514.474979581 -514.475498686 -514.475498686 Force two-norm initial, final = 0.423679 7.01546e-08 Force max component initial, final = 0.361754 4.2866e-08 Final line search alpha, max atom move = 1 4.2866e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71522 | 0.71522 | 0.71522 | 0.0 | 85.83 Neigh | 0.017783 | 0.017783 | 0.017783 | 0.0 | 2.13 Comm | 0.02404 | 0.02404 | 0.02404 | 0.0 | 2.88 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.09 Other | | 0.0753 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 642198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642198 -514.34875 -514.34875 376.24021 -510.20579 -93.704721 1732.6311 -514.34875 0 642200 -514.34938 -514.34938 183.77295 386.23856 330.93783 -165.85753 -514.34938 0 642300 -514.35583 -514.35583 -2.1420382 -1.5721057 10.613905 -15.467914 -514.35583 0 642400 -514.35585 -514.35585 0.93673264 4.6491745 1.140933 -2.9799096 -514.35585 0 642500 -514.35585 -514.35585 -0.36160044 -0.74519205 -0.37253032 0.032921042 -514.35585 0 642600 -514.35585 -514.35585 -0.098159432 -0.14217537 -0.11317131 -0.039131616 -514.35585 0 642700 -514.35585 -514.35585 -0.05294368 -0.24031828 0.19994195 -0.11845471 -514.35585 0 642800 -514.35585 -514.35585 -0.041627047 -0.026539965 -0.1210498 0.02270862 -514.35585 0 642900 -514.35585 -514.35585 -0.04740715 -0.059025186 -0.00069544121 -0.082500823 -514.35585 0 643000 -514.35585 -514.35585 0.012062329 -0.023367971 0.01665747 0.042897488 -514.35585 0 643041 -514.35585 -514.35585 -0.0018165793 -0.0022117456 -0.0018250029 -0.0014129892 -514.35585 0 Loop time of 0.973997 on 1 procs for 843 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 = -514.348754505 -514.355847546 -514.355847546 Force two-norm initial, final = 1.50749 3.17869e-06 Force max component initial, final = 1.36935 1.74872e-06 Final line search alpha, max atom move = 1 1.74872e-06 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80954 | 0.80954 | 0.80954 | 0.0 | 83.12 Neigh | 0.048886 | 0.048886 | 0.048886 | 0.0 | 5.02 Comm | 0.029125 | 0.029125 | 0.029125 | 0.0 | 2.99 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.09 Other | | 0.08538 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 100 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 : 643041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643041 -514.25505 -514.25505 358.57546 -270.90599 -72.710733 1419.3431 -514.25505 0 643100 -514.26007 -514.26007 5.691109 12.815779 9.5030047 -5.2454569 -514.26007 0 643200 -514.26019 -514.26019 -3.8088452 2.5437745 -4.2721482 -9.6981618 -514.26019 0 643300 -514.26019 -514.26019 0.33583707 0.83035127 -0.67483038 0.85199032 -514.26019 0 643400 -514.26019 -514.26019 -0.10039345 -0.18466084 -0.19514169 0.078622178 -514.26019 0 643500 -514.26019 -514.26019 0.00033050681 0.00049764218 2.4420551e-05 0.00046945769 -514.26019 0 643508 -514.26019 -514.26019 6.5018482e-05 0.000110664 4.1695593e-05 4.2695849e-05 -514.26019 0 Loop time of 0.576656 on 1 procs for 467 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 = -514.255046699 -514.260190116 -514.260190116 Force two-norm initial, final = 1.2152 2.9947e-07 Force max component initial, final = 1.12202 8.75086e-08 Final line search alpha, max atom move = 1 8.75086e-08 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47137 | 0.47137 | 0.47137 | 0.0 | 81.74 Neigh | 0.036066 | 0.036066 | 0.036066 | 0.0 | 6.25 Comm | 0.017646 | 0.017646 | 0.017646 | 0.0 | 3.06 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.09 Other | | 0.05092 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 643508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643508 -514.18377 -514.18377 288.29938 -119.87941 -48.520345 1033.2979 -514.18377 0 643600 -514.18678 -514.18678 -13.634428 -31.84538 -6.0787994 -2.9791041 -514.18678 0 643700 -514.18679 -514.18679 1.7982949 -0.79936464 1.2735538 4.9206955 -514.18679 0 643800 -514.18679 -514.18679 1.0589004 1.3404002 1.9353507 -0.099049584 -514.18679 0 643900 -514.18679 -514.18679 -0.078635337 -0.11956617 0.14113323 -0.25747308 -514.18679 0 644000 -514.18679 -514.18679 -0.006818525 -0.032115289 0.0024374545 0.0092222597 -514.18679 0 644100 -514.18679 -514.18679 -0.00049313849 -0.00023490257 -0.00071449029 -0.00053002263 -514.18679 0 644200 -514.18679 -514.18679 -6.6417837e-07 -1.8023713e-06 2.6683558e-06 -2.8585196e-06 -514.18679 0 644287 -514.18679 -514.18679 -2.1367061e-08 3.1477724e-08 -7.0423323e-08 -2.5155582e-08 -514.18679 0 Loop time of 0.901411 on 1 procs for 779 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 = -514.183773638 -514.186790685 -514.186790685 Force two-norm initial, final = 0.883898 6.82824e-11 Force max component initial, final = 0.817031 5.56936e-11 Final line search alpha, max atom move = 1 5.56936e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75694 | 0.75694 | 0.75694 | 0.0 | 83.97 Neigh | 0.03613 | 0.03613 | 0.03613 | 0.0 | 4.01 Comm | 0.026839 | 0.026839 | 0.026839 | 0.0 | 2.98 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.09 Other | | 0.08053 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 644287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644287 -514.13139 -514.13139 192.4413 -45.854828 -27.983882 651.16261 -514.13139 0 644300 -514.13264 -514.13264 -32.488113 -79.525752 96.499013 -114.4376 -514.13264 0 644400 -514.13273 -514.13273 0.54475945 0.55999996 4.4346615 -3.3603831 -514.13273 0 644500 -514.13273 -514.13273 0.43670213 0.3976853 0.63664878 0.2757723 -514.13273 0 644600 -514.13273 -514.13273 0.1149177 0.26375492 0.035643321 0.045354843 -514.13273 0 644700 -514.13273 -514.13273 -0.0093757083 0.0025061905 0.0068995478 -0.037532863 -514.13273 0 644800 -514.13273 -514.13273 0.0014967988 0.0017817035 0.0011483641 0.0015603287 -514.13273 0 644865 -514.13273 -514.13273 -2.2835659e-05 -4.0536268e-05 -1.8463677e-05 -9.5070329e-06 -514.13273 0 Loop time of 0.656766 on 1 procs for 578 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 = -514.131389507 -514.132730777 -514.132730777 Force two-norm initial, final = 0.562307 1.09824e-07 Force max component initial, final = 0.514968 3.20615e-08 Final line search alpha, max atom move = 1 3.20615e-08 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55168 | 0.55168 | 0.55168 | 0.0 | 84.00 Neigh | 0.026957 | 0.026957 | 0.026957 | 0.0 | 4.10 Comm | 0.01927 | 0.01927 | 0.01927 | 0.0 | 2.93 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.09 Other | | 0.05811 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 644865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644865 -514.09713 -514.09713 131.83834 -3.8492671 -13.403973 412.76826 -514.09713 0 644900 -514.09766 -514.09766 2.5950646 -8.2344596 -5.2461824 21.265836 -514.09766 0 645000 -514.09767 -514.09767 -0.4363898 -0.31726196 -0.93895595 -0.052951473 -514.09767 0 645100 -514.09767 -514.09767 0.10412983 0.136269 0.66179203 -0.48567154 -514.09767 0 645200 -514.09767 -514.09767 0.039664442 0.0062308901 0.064960053 0.047802382 -514.09767 0 645300 -514.09767 -514.09767 0.00087280379 -0.00056400741 -0.00054950416 0.003731923 -514.09767 0 645400 -514.09767 -514.09767 -2.0291423e-06 -2.4848652e-06 -2.510085e-06 -1.0924768e-06 -514.09767 0 645443 -514.09767 -514.09767 -1.8475884e-07 -7.3205937e-08 -2.5981194e-07 -2.2125866e-07 -514.09767 0 Loop time of 0.640565 on 1 procs for 578 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 = -514.097127519 -514.097674732 -514.097674732 Force two-norm initial, final = 0.356036 3.35109e-10 Force max component initial, final = 0.326473 2.05511e-10 Final line search alpha, max atom move = 1 2.05511e-10 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5468 | 0.5468 | 0.5468 | 0.0 | 85.36 Neigh | 0.017308 | 0.017308 | 0.017308 | 0.0 | 2.70 Comm | 0.018491 | 0.018491 | 0.018491 | 0.0 | 2.89 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.09 Other | | 0.05728 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 645443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645443 -514.08274 -514.08274 73.952926 5.3012103 0.42108952 216.13648 -514.08274 0 645500 -514.08288 -514.08288 5.7013567 5.4831658 10.207022 1.4138825 -514.08288 0 645600 -514.08288 -514.08288 1.2640409 3.6828872 0.21018733 -0.10095183 -514.08288 0 645700 -514.08288 -514.08288 0.68870576 2.1941297 0.45513287 -0.58314524 -514.08288 0 645800 -514.08288 -514.08288 0.1000121 -0.060112307 -0.25120725 0.61135587 -514.08288 0 645900 -514.08288 -514.08288 -0.0026842568 -0.021291959 0.0025570957 0.010682093 -514.08288 0 646000 -514.08288 -514.08288 0.00016772951 0.00021400529 -0.00014697682 0.00043616007 -514.08288 0 646100 -514.08288 -514.08288 4.553499e-05 3.0648572e-05 0.00010675751 -8.0111375e-07 -514.08288 0 646194 -514.08288 -514.08288 -4.3058825e-08 -5.9203886e-08 -1.1423885e-08 -5.8548704e-08 -514.08288 0 Loop time of 0.821538 on 1 procs for 751 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 = -514.082744144 -514.082878363 -514.082878363 Force two-norm initial, final = 0.184293 1.356e-10 Force max component initial, final = 0.170964 4.68319e-11 Final line search alpha, max atom move = 1 4.68319e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70975 | 0.70975 | 0.70975 | 0.0 | 86.39 Neigh | 0.012613 | 0.012613 | 0.012613 | 0.0 | 1.54 Comm | 0.023591 | 0.023591 | 0.023591 | 0.0 | 2.87 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.10 Other | | 0.07466 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 Neighbor list builds = 23 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 : 646194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646194 -514.08924 -514.08924 28.319639 35.213098 23.837628 25.908192 -514.08924 0 646200 -514.08928 -514.08928 7.5405356 7.5400661 4.0562226 11.025318 -514.08928 0 646300 -514.08929 -514.08929 0.19682677 0.23841904 0.17504686 0.17701441 -514.08929 0 646400 -514.08929 -514.08929 0.0020689741 -0.030864374 0.016973209 0.020098087 -514.08929 0 646500 -514.08929 -514.08929 -1.403833e-05 0.00011618339 -0.00013844723 -1.9851153e-05 -514.08929 0 646594 -514.08929 -514.08929 -1.6764234e-06 2.7068197e-07 -2.7567182e-07 -5.0242804e-06 -514.08929 0 Loop time of 0.441044 on 1 procs for 400 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 = -514.089239911 -514.089285896 -514.089285896 Force two-norm initial, final = 0.0596687 3.99464e-09 Force max component initial, final = 0.0278548 3.9744e-09 Final line search alpha, max atom move = 1 3.9744e-09 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3857 | 0.3857 | 0.3857 | 0.0 | 87.45 Neigh | 0.001621 | 0.001621 | 0.001621 | 0.0 | 0.37 Comm | 0.012323 | 0.012323 | 0.012323 | 0.0 | 2.79 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.09 Other | | 0.0409 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 646594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646594 -514.11647 -514.11647 -60.530949 8.1764302 35.550376 -225.31965 -514.11647 0 646600 -514.11674 -514.11674 -11.567666 -64.240305 18.311759 11.225549 -514.11674 0 646700 -514.1168 -514.1168 -7.8061893 -2.6460051 -9.4078047 -11.364758 -514.1168 0 646800 -514.1168 -514.1168 4.125286 3.5224242 1.6371593 7.2162746 -514.1168 0 646900 -514.1168 -514.1168 -4.496719 -5.1864853 -4.4027898 -3.9008819 -514.1168 0 647000 -514.1168 -514.1168 1.2676467 1.4157831 0.8376714 1.5494857 -514.1168 0 647100 -514.1168 -514.1168 0.092821473 0.057987973 0.099457669 0.12101878 -514.1168 0 647200 -514.1168 -514.1168 0.095461687 -0.11090505 0.42130049 -0.024010375 -514.1168 0 647300 -514.1168 -514.1168 0.039068082 0.040608738 0.037188606 0.039406901 -514.1168 0 647400 -514.1168 -514.1168 0.001071756 0.00108151 0.0012542064 0.00087955158 -514.1168 0 647500 -514.1168 -514.1168 4.8669601e-05 5.9233433e-05 0.00010132911 -1.4553735e-05 -514.1168 0 647600 -514.1168 -514.1168 -1.8117426e-08 -2.5305071e-07 -4.6803092e-07 6.6672935e-07 -514.1168 0 647677 -514.1168 -514.1168 -1.3759363e-08 -2.2519131e-08 -1.516186e-08 -3.5970986e-09 -514.1168 0 Loop time of 1.22852 on 1 procs for 1083 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 = -514.116471634 -514.116798945 -514.116798945 Force two-norm initial, final = 0.211543 2.6372e-11 Force max component initial, final = 0.178238 1.7813e-11 Final line search alpha, max atom move = 1 1.7813e-11 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0571 | 1.0571 | 1.0571 | 0.0 | 86.05 Neigh | 0.023746 | 0.023746 | 0.023746 | 0.0 | 1.93 Comm | 0.03495 | 0.03495 | 0.03495 | 0.0 | 2.84 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.0011411 | 0.0011411 | 0.0011411 | 0.0 | 0.09 Other | | 0.1114 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 647677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647677 -514.16339 -514.16339 -149.6467 4.0971436 43.445681 -496.48292 -514.16339 0 647700 -514.16432 -514.16432 21.434645 135.27302 28.452767 -99.42185 -514.16432 0 647800 -514.16438 -514.16438 -1.9094878 -7.6805364 1.8297849 0.12228805 -514.16438 0 647900 -514.16438 -514.16438 1.6740709 -0.55778423 2.3698429 3.210154 -514.16438 0 648000 -514.16438 -514.16438 1.560122 2.5719877 1.4582397 0.65013854 -514.16438 0 648100 -514.16438 -514.16438 -0.056113223 -0.42601308 -0.00088401504 0.25855743 -514.16438 0 648200 -514.16438 -514.16438 0.037325704 0.041755325 0.17041407 -0.10019228 -514.16438 0 648300 -514.16438 -514.16438 0.020958204 0.019391418 0.030982257 0.012500938 -514.16438 0 648400 -514.16438 -514.16438 0.00042710723 0.00045991977 0.0004561474 0.00036525453 -514.16438 0 648500 -514.16438 -514.16438 -4.2970291e-07 -5.0712238e-07 -2.9599451e-07 -4.8599185e-07 -514.16438 0 648526 -514.16438 -514.16438 7.7694937e-09 2.4725485e-08 -1.3168956e-08 1.1751953e-08 -514.16438 0 Loop time of 1.00064 on 1 procs for 849 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 = -514.16339292 -514.164380712 -514.164380712 Force two-norm initial, final = 0.434509 3.34315e-11 Force max component initial, final = 0.392721 1.95563e-11 Final line search alpha, max atom move = 1 1.95563e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82765 | 0.82765 | 0.82765 | 0.0 | 82.71 Neigh | 0.054137 | 0.054137 | 0.054137 | 0.0 | 5.41 Comm | 0.029974 | 0.029974 | 0.029974 | 0.0 | 3.00 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.09 Other | | 0.08777 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 100 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 : 648526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648526 -514.22918 -514.22918 -242.60021 53.683462 58.807004 -840.29111 -514.22918 0 648600 -514.23148 -514.23148 -59.221901 -123.79627 -27.130151 -26.739283 -514.23148 0 648700 -514.23151 -514.23151 -5.9533752 -4.6714511 -7.8646604 -5.3240142 -514.23151 0 648800 -514.23151 -514.23151 -1.5664084 0.90091656 -2.9465727 -2.6535689 -514.23151 0 648900 -514.23151 -514.23151 -0.4272088 -1.2919705 1.4370937 -1.4267496 -514.23151 0 649000 -514.23151 -514.23151 -0.0076510068 -0.014275828 -0.017104175 0.0084269823 -514.23151 0 649100 -514.23151 -514.23151 -0.00016910766 -0.0013844727 0.0010564386 -0.00017928886 -514.23151 0 649200 -514.23151 -514.23151 -0.00021493646 -0.00038053985 -0.00019578797 -6.8481562e-05 -514.23151 0 649300 -514.23151 -514.23151 -7.1259176e-08 8.4398408e-09 -1.9116959e-07 -3.1047774e-08 -514.23151 0 649314 -514.23151 -514.23151 -9.124591e-09 -5.9781628e-08 5.7939289e-08 -2.5531434e-08 -514.23151 0 Loop time of 0.905803 on 1 procs for 788 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 = -514.229179953 -514.231511467 -514.231511467 Force two-norm initial, final = 0.718245 7.50437e-11 Force max component initial, final = 0.664605 4.72742e-11 Final line search alpha, max atom move = 1 4.72742e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7669 | 0.7669 | 0.7669 | 0.0 | 84.66 Neigh | 0.031669 | 0.031669 | 0.031669 | 0.0 | 3.50 Comm | 0.026403 | 0.026403 | 0.026403 | 0.0 | 2.91 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.09 Other | | 0.07987 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 649314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649314 -514.31532 -514.31532 -321.06092 171.25381 81.953725 -1216.3903 -514.31532 0 649400 -514.3197 -514.3197 50.371001 85.226368 25.672782 40.213852 -514.3197 0 649500 -514.31973 -514.31973 5.3280114 7.5742839 1.0820548 7.3276954 -514.31973 0 649600 -514.31973 -514.31973 -0.19482628 -0.1423603 -0.013252711 -0.42886582 -514.31973 0 649700 -514.31973 -514.31973 -0.27964133 -0.35596468 -0.38140898 -0.10155032 -514.31973 0 649800 -514.31973 -514.31973 -0.00033378215 0.0058281181 0.0023424986 -0.0091719632 -514.31973 0 649900 -514.31973 -514.31973 -2.7486065e-05 -7.1806884e-05 3.464723e-05 -4.5298541e-05 -514.31973 0 649919 -514.31973 -514.31973 2.8604072e-05 -4.1928201e-07 6.7621422e-05 1.8610076e-05 -514.31973 0 Loop time of 0.712738 on 1 procs for 605 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 = -514.315324427 -514.319731644 -514.319731644 Force two-norm initial, final = 1.0352 5.57261e-08 Force max component initial, final = 0.9619 5.3461e-08 Final line search alpha, max atom move = 1 5.3461e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58341 | 0.58341 | 0.58341 | 0.0 | 81.86 Neigh | 0.045635 | 0.045635 | 0.045635 | 0.0 | 6.40 Comm | 0.021807 | 0.021807 | 0.021807 | 0.0 | 3.06 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.08 Other | | 0.06117 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 649919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649919 -514.42467 -514.42467 -325.38045 411.50185 116.45035 -1504.0936 -514.42467 0 650000 -514.43078 -514.43078 -34.425669 -69.780456 13.560256 -47.056808 -514.43078 0 650100 -514.43092 -514.43092 -11.912192 -21.46562 -0.99825193 -13.272704 -514.43092 0 650200 -514.43092 -514.43092 1.1019665 -0.57589392 1.9628123 1.9189811 -514.43092 0 650300 -514.43093 -514.43093 0.24336809 1.2199371 -0.11096325 -0.37886962 -514.43093 0 650400 -514.43093 -514.43093 -0.00091511207 0.028445711 -0.019609186 -0.011581861 -514.43093 0 650411 -514.43093 -514.43093 0.0018245642 -0.00028344482 0.024768434 -0.019011296 -514.43093 0 Loop time of 0.589739 on 1 procs for 492 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 = -514.424670951 -514.430925137 -514.430925137 Force two-norm initial, final = 1.30338 2.48034e-05 Force max component initial, final = 1.18912 1.95771e-05 Final line search alpha, max atom move = 1 1.95771e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46508 | 0.46508 | 0.46508 | 0.0 | 78.86 Neigh | 0.056781 | 0.056781 | 0.056781 | 0.0 | 9.63 Comm | 0.018882 | 0.018882 | 0.018882 | 0.0 | 3.20 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.08 Other | | 0.04841 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 116 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 : 650411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650411 -514.55765 -514.55765 -308.34936 662.48077 133.56375 -1721.0926 -514.55765 0 650500 -514.56547 -514.56547 20.408471 35.623406 83.548055 -57.946048 -514.56547 0 650600 -514.56564 -514.56564 35.366582 45.251319 43.505709 17.342719 -514.56564 0 650700 -514.5657 -514.5657 15.239067 23.97173 24.072688 -2.3272174 -514.5657 0 650800 -514.56572 -514.56572 -0.1548912 -0.37242307 -0.27328034 0.18102981 -514.56572 0 650900 -514.56572 -514.56572 -0.849827 -2.386167 -0.51301693 0.34970293 -514.56572 0 651000 -514.56572 -514.56572 -0.88967529 -1.7239878 -0.12939689 -0.8156412 -514.56572 0 651100 -514.56572 -514.56572 -0.10397251 -0.05058612 -0.19071691 -0.070614508 -514.56572 0 651200 -514.56572 -514.56572 -0.056683984 0.19493574 -0.29692973 -0.068057962 -514.56572 0 651300 -514.56572 -514.56572 -0.0056503344 -0.0077781838 -0.0069371042 -0.0022357152 -514.56572 0 651400 -514.56572 -514.56572 -6.3745183e-06 -1.3561078e-05 -4.3201773e-05 3.7639296e-05 -514.56572 0 651500 -514.56572 -514.56572 9.5898174e-08 2.5457586e-06 2.9345914e-06 -5.1926556e-06 -514.56572 0 651575 -514.56572 -514.56572 -2.4101452e-08 -8.6758062e-09 2.3278413e-09 -6.5956392e-08 -514.56572 0 Loop time of 1.59189 on 1 procs for 1164 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 = -514.557646296 -514.565723149 -514.565723149 Force two-norm initial, final = 1.53287 6.13087e-11 Force max component initial, final = 1.36033 5.21417e-11 Final line search alpha, max atom move = 1 5.21417e-11 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1086 | 1.1086 | 1.1086 | 0.0 | 69.64 Neigh | 0.30717 | 0.30717 | 0.30717 | 0.0 | 19.30 Comm | 0.057268 | 0.057268 | 0.057268 | 0.0 | 3.60 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.001184 | 0.001184 | 0.001184 | 0.0 | 0.07 Other | | 0.1174 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 594 Dangerous builds = 553 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651575 -514.71366 -514.71366 -388.18701 726.4766 102.4924 -1993.53 -514.71366 0 651600 -514.72328 -514.72328 -79.009879 -159.18371 -20.170499 -57.675434 -514.72328 0 651700 -514.72436 -514.72436 6.5788579 58.733319 -4.2046346 -34.79211 -514.72436 0 651800 -514.72438 -514.72438 0.53488283 3.896727 -2.9639069 0.67182842 -514.72438 0 651900 -514.72438 -514.72438 -0.078679283 -0.027540763 -0.028443675 -0.18005341 -514.72438 0 652000 -514.72438 -514.72438 0.0044912984 0.004929497 0.0030926281 0.00545177 -514.72438 0 652100 -514.72438 -514.72438 -4.0221946e-05 -5.787889e-05 -1.9001081e-05 -4.3785867e-05 -514.72438 0 652195 -514.72438 -514.72438 3.3735699e-07 2.387528e-07 -5.1030657e-07 1.2836247e-06 -514.72438 0 Loop time of 0.709508 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 = -514.713660184 -514.72438251 -514.72438251 Force two-norm initial, final = 1.75934 1.11125e-09 Force max component initial, final = 1.57527 1.01454e-09 Final line search alpha, max atom move = 1 1.01454e-09 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58568 | 0.58568 | 0.58568 | 0.0 | 82.55 Neigh | 0.041028 | 0.041028 | 0.041028 | 0.0 | 5.78 Comm | 0.021153 | 0.021153 | 0.021153 | 0.0 | 2.98 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.09 Other | | 0.06086 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 79 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 : 652195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652195 -514.89096 -514.89096 -477.92748 630.92304 96.654332 -2161.3598 -514.89096 0 652200 -514.90009 -514.90009 91.454191 510.03916 491.78613 -727.46272 -514.90009 0 652300 -514.9034 -514.9034 -17.816972 10.447566 -37.098717 -26.799767 -514.9034 0 652400 -514.90343 -514.90343 0.083085362 0.16034985 -0.64167875 0.73058499 -514.90343 0 652500 -514.90343 -514.90343 0.14008323 0.68679041 0.51875554 -0.78529624 -514.90343 0 652600 -514.90343 -514.90343 0.006117756 0.018212478 -0.0022638646 0.0024046541 -514.90343 0 652700 -514.90343 -514.90343 0.00013689096 0.00018377189 0.00015667676 7.0224229e-05 -514.90343 0 652800 -514.90343 -514.90343 1.2482916e-08 -4.3860884e-08 -7.8558984e-08 1.5986862e-07 -514.90343 0 652838 -514.90343 -514.90343 3.2923176e-08 3.777288e-08 3.8142721e-08 2.2853927e-08 -514.90343 0 Loop time of 0.781118 on 1 procs for 643 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 = -514.890964467 -514.903428288 -514.903428288 Force two-norm initial, final = 1.87092 4.9347e-11 Force max component initial, final = 1.70738 3.01239e-11 Final line search alpha, max atom move = 1 3.01239e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64354 | 0.64354 | 0.64354 | 0.0 | 82.39 Neigh | 0.045367 | 0.045367 | 0.045367 | 0.0 | 5.81 Comm | 0.023459 | 0.023459 | 0.023459 | 0.0 | 3.00 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.09 Other | | 0.06792 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 652838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652838 -515.08064 -515.08064 -555.16363 416.75497 135.60415 -2217.85 -515.08064 0 652900 -515.09337 -515.09337 -68.676234 -90.325227 -32.890539 -82.812936 -515.09337 0 653000 -515.09363 -515.09363 20.627226 6.095235 0.73568518 55.050756 -515.09363 0 653100 -515.09364 -515.09364 -0.3547031 -5.0115759 -5.3144093 9.2618759 -515.09364 0 653200 -515.09365 -515.09365 0.4678529 0.21564547 0.75306248 0.43485075 -515.09365 0 653300 -515.09365 -515.09365 0.23028681 0.24977359 0.27878588 0.16230095 -515.09365 0 653400 -515.09365 -515.09365 0.0007625091 0.0026569862 0.0013428572 -0.0017123161 -515.09365 0 653500 -515.09365 -515.09365 6.5789497e-05 -0.00029907607 9.650479e-05 0.00039993977 -515.09365 0 653600 -515.09365 -515.09365 -1.2651881e-07 -5.7276327e-06 -1.1766746e-06 6.5247509e-06 -515.09365 0 653680 -515.09365 -515.09365 1.4783653e-08 2.6950365e-08 -1.9790854e-10 1.7598503e-08 -515.09365 0 Loop time of 1.11845 on 1 procs for 842 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 = -515.080639016 -515.093648664 -515.093648664 Force two-norm initial, final = 1.88255 2.78144e-11 Force max component initial, final = 1.75145 2.12701e-11 Final line search alpha, max atom move = 1 2.12701e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83881 | 0.83881 | 0.83881 | 0.0 | 75.00 Neigh | 0.15283 | 0.15283 | 0.15283 | 0.0 | 13.66 Comm | 0.037272 | 0.037272 | 0.037272 | 0.0 | 3.33 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.08 Other | | 0.08846 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 Neighbor list builds = 294 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653680 -515.27056 -515.27056 -614.77337 132.87787 183.39112 -2160.5891 -515.27056 0 653700 -515.28244 -515.28244 89.143336 145.7419 36.048149 85.639964 -515.28244 0 653800 -515.28327 -515.28327 -1.4043644 -6.1945295 1.5417984 0.43963789 -515.28327 0 653900 -515.28327 -515.28327 0.7979827 -1.4419167 2.2241263 1.6117385 -515.28327 0 654000 -515.28327 -515.28327 1.8581644 0.21413356 0.77873803 4.5816217 -515.28327 0 654100 -515.28327 -515.28327 -0.040313465 -0.091330661 -0.19877172 0.16916199 -515.28327 0 654200 -515.28327 -515.28327 -0.015203936 -0.047984881 -0.037389815 0.039762888 -515.28327 0 654218 -515.28327 -515.28327 0.00068134177 0.023508689 -0.0090126891 -0.012451974 -515.28327 0 Loop time of 0.5944 on 1 procs for 538 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 = -515.270561021 -515.283272889 -515.283272889 Force two-norm initial, final = 1.81705 2.231e-05 Force max component initial, final = 1.70568 1.85498e-05 Final line search alpha, max atom move = 1 1.85498e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4945 | 0.4945 | 0.4945 | 0.0 | 83.19 Neigh | 0.031866 | 0.031866 | 0.031866 | 0.0 | 5.36 Comm | 0.017669 | 0.017669 | 0.017669 | 0.0 | 2.97 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.08 Other | | 0.04971 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 Neighbor list builds = 61 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 : 654218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654218 -515.44893 -515.44893 -662.44441 -161.09376 208.66493 -2034.9044 -515.44893 0 654300 -515.46071 -515.46071 69.042407 134.49137 82.885171 -10.249316 -515.46071 0 654400 -515.46083 -515.46083 5.0260922 -2.2483317 -3.081395 20.408003 -515.46083 0 654500 -515.46085 -515.46085 -9.175768 -8.9747535 -9.0915443 -9.4610061 -515.46085 0 654600 -515.46085 -515.46085 0.18141737 4.1487868 0.75693669 -4.3614714 -515.46085 0 654700 -515.46085 -515.46085 0.27661712 0.31663187 0.47513538 0.038084105 -515.46085 0 654800 -515.46085 -515.46085 -0.0082474747 0.035028398 -0.074309019 0.014538198 -515.46085 0 654900 -515.46085 -515.46085 -0.0018848562 -0.058160917 0.087420267 -0.034913919 -515.46085 0 655000 -515.46085 -515.46085 0.00030117921 0.0022313881 -0.0021804095 0.00085255904 -515.46085 0 655100 -515.46085 -515.46085 -1.4068543e-05 -1.2975509e-05 -1.3292936e-05 -1.5937185e-05 -515.46085 0 655111 -515.46085 -515.46085 8.1259804e-08 5.8535425e-06 1.8826656e-06 -7.4924287e-06 -515.46085 0 Loop time of 1.13461 on 1 procs for 893 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 = -515.448929195 -515.460849015 -515.460849015 Force two-norm initial, final = 1.72178 7.82688e-09 Force max component initial, final = 1.60597 5.9141e-09 Final line search alpha, max atom move = 1 5.9141e-09 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8621 | 0.8621 | 0.8621 | 0.0 | 75.98 Neigh | 0.14369 | 0.14369 | 0.14369 | 0.0 | 12.66 Comm | 0.037031 | 0.037031 | 0.037031 | 0.0 | 3.26 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.08 Other | | 0.09071 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 288 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655111 -515.60468 -515.60468 -641.29401 -382.79791 244.29609 -1785.3802 -515.60468 0 655200 -515.6147 -515.6147 -8.4659021 23.67912 -33.608669 -15.468158 -515.6147 0 655300 -515.61478 -515.61478 -9.3522441 -3.3087368 -15.933206 -8.8147891 -515.61478 0 655400 -515.61479 -515.61479 -1.8677661 -3.6642054 -1.2989302 -0.64016277 -515.61479 0 655500 -515.61479 -515.61479 -0.074396125 0.43269104 -0.24885936 -0.40702005 -515.61479 0 655600 -515.61479 -515.61479 -0.00040105935 -0.015543849 0.0044136744 0.0099269963 -515.61479 0 655670 -515.61479 -515.61479 -4.8504319e-05 -0.001371387 0.00033399622 0.00089187784 -515.61479 0 Loop time of 0.686763 on 1 procs for 559 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 = -515.604680504 -515.614785249 -515.614785249 Force two-norm initial, final = 1.54963 1.32805e-06 Force max component initial, final = 1.40861 1.08167e-06 Final line search alpha, max atom move = 1 1.08167e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55223 | 0.55223 | 0.55223 | 0.0 | 80.41 Neigh | 0.055454 | 0.055454 | 0.055454 | 0.0 | 8.07 Comm | 0.02096 | 0.02096 | 0.02096 | 0.0 | 3.05 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.09 Other | | 0.05741 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 Neighbor list builds = 108 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 : 655670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655670 -515.72533 -515.72533 -505.76423 -478.15086 320.45922 -1359.601 -515.72533 0 655700 -515.73186 -515.73186 -3.0966999 2.8297392 95.878627 -107.99847 -515.73186 0 655800 -515.73204 -515.73204 0.36088815 -13.171591 17.716871 -3.4626147 -515.73204 0 655900 -515.73205 -515.73205 0.9777055 1.3252736 0.19240234 1.4154405 -515.73205 0 656000 -515.73205 -515.73205 0.56472632 1.0154456 1.2359515 -0.55721814 -515.73205 0 656100 -515.73205 -515.73205 0.094080034 0.10808894 0.11465953 0.059491629 -515.73205 0 656200 -515.73205 -515.73205 -2.6284976e-05 -0.00029216391 0.00033428598 -0.000120977 -515.73205 0 656300 -515.73205 -515.73205 -1.0603482e-07 -4.4001342e-07 -1.3974145e-07 2.616504e-07 -515.73205 0 656400 -515.73205 -515.73205 -3.3370224e-07 -3.2825024e-07 -6.6767858e-07 -5.1778862e-09 -515.73205 0 656457 -515.73205 -515.73205 2.3056544e-09 -1.6973344e-09 2.3526751e-09 6.2616224e-09 -515.73205 0 Loop time of 0.949263 on 1 procs for 787 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 = -515.725332347 -515.73205261 -515.73205261 Force two-norm initial, final = 1.24512 1.24976e-11 Force max component initial, final = 1.07237 4.93934e-12 Final line search alpha, max atom move = 1 4.93934e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77996 | 0.77996 | 0.77996 | 0.0 | 82.17 Neigh | 0.057667 | 0.057667 | 0.057667 | 0.0 | 6.07 Comm | 0.028394 | 0.028394 | 0.028394 | 0.0 | 2.99 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.0013654 | 0.0013654 | 0.0013654 | 0.0 | 0.14 Other | | 0.0817 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20162 ave 20162 max 20162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20162 Ave neighs/atom = 173.81 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 : 656457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656457 -515.79586 -515.79586 -201.15798 -444.87777 457.91956 -616.51572 -515.79586 0 656500 -515.79837 -515.79837 -5.370587 2.2073683 -0.71764806 -17.601481 -515.79837 0 656600 -515.79843 -515.79843 -15.598258 -7.8131263 1.3733041 -40.354951 -515.79843 0 656700 -515.79844 -515.79844 3.370507 5.0428945 4.8150541 0.25357235 -515.79844 0 656800 -515.79844 -515.79844 -3.8277178 -3.5676395 -3.5464614 -4.3690523 -515.79844 0 656900 -515.79845 -515.79845 0.99710003 -0.043071049 2.5020933 0.53227782 -515.79845 0 656996 -515.79845 -515.79845 -0.0023063454 0.00060676225 -0.031895433 0.024369635 -515.79845 0 Loop time of 0.678394 on 1 procs for 539 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 = -515.79585644 -515.79844594 -515.79844594 Force two-norm initial, final = 0.752941 3.26678e-05 Force max component initial, final = 0.48617 2.51444e-05 Final line search alpha, max atom move = 1 2.51444e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52746 | 0.52746 | 0.52746 | 0.0 | 77.75 Neigh | 0.072864 | 0.072864 | 0.072864 | 0.0 | 10.74 Comm | 0.021662 | 0.021662 | 0.021662 | 0.0 | 3.19 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.08 Other | | 0.05574 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20150 ave 20150 max 20150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20150 Ave neighs/atom = 173.707 Neighbor list builds = 140 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656996 -515.80887 -515.80887 180.90555 -377.79731 624.03937 296.47459 -515.80887 0 657000 -515.80954 -515.80954 252.7944 258.433 209.22549 290.7247 -515.80954 0 657100 -515.8097 -515.8097 6.0356713 6.6677602 12.510894 -1.0716399 -515.8097 0 657200 -515.80971 -515.80971 1.1734091 -0.29726678 2.2145773 1.6029168 -515.80971 0 657300 -515.80971 -515.80971 0.16852804 0.38742263 -0.014384151 0.13254563 -515.80971 0 657400 -515.80971 -515.80971 -0.0056743142 -0.0099893469 -0.0046027381 -0.0024308577 -515.80971 0 657473 -515.80971 -515.80971 -0.00018209078 -0.0001195095 -0.00028703068 -0.00013973215 -515.80971 0 Loop time of 0.571915 on 1 procs for 477 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 = -515.808866289 -515.809706443 -515.809706443 Force two-norm initial, final = 0.638599 4.21691e-07 Force max component initial, final = 0.492069 2.26291e-07 Final line search alpha, max atom move = 1 2.26291e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48264 | 0.48264 | 0.48264 | 0.0 | 84.39 Neigh | 0.020597 | 0.020597 | 0.020597 | 0.0 | 3.60 Comm | 0.016677 | 0.016677 | 0.016677 | 0.0 | 2.92 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.09 Other | | 0.05137 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 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 : 657473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657473 -515.77504 -515.77504 330.35308 -508.74918 721.34121 778.46722 -515.77504 0 657500 -515.77667 -515.77667 -17.318837 -6.6537585 -18.050684 -27.252067 -515.77667 0 657600 -515.77674 -515.77674 -0.10306462 -0.79884013 -0.826246 1.3158923 -515.77674 0 657700 -515.77674 -515.77674 -0.048227598 0.0061447657 -0.26445505 0.11362749 -515.77674 0 657800 -515.77674 -515.77674 0.030980178 -0.20904799 0.045765861 0.25622266 -515.77674 0 657900 -515.77674 -515.77674 -0.017600465 -0.016259163 -0.031653537 -0.0048886953 -515.77674 0 657912 -515.77674 -515.77674 -0.041675277 -0.19421172 0.067772168 0.0014137226 -515.77674 0 Loop time of 0.521654 on 1 procs for 439 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 = -515.775040007 -515.776739222 -515.776739222 Force two-norm initial, final = 0.952028 0.00016462 Force max component initial, final = 0.613894 0.000153225 Final line search alpha, max atom move = 1 0.000153225 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43214 | 0.43214 | 0.43214 | 0.0 | 82.84 Neigh | 0.02821 | 0.02821 | 0.02821 | 0.0 | 5.41 Comm | 0.015485 | 0.015485 | 0.015485 | 0.0 | 2.97 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.09 Other | | 0.04527 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20158 ave 20158 max 20158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20158 Ave neighs/atom = 173.776 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 : 657912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657912 -515.71295 -515.71295 273.61903 -742.16938 723.90987 839.11659 -515.71295 0 658000 -515.71525 -515.71525 -11.451136 -21.768191 5.2728955 -17.858112 -515.71525 0 658100 -515.71527 -515.71527 6.0869281 25.951912 -4.0817431 -3.6093845 -515.71527 0 658200 -515.71527 -515.71527 -0.088198876 -0.99661769 4.1620168 -3.4299957 -515.71527 0 658300 -515.71527 -515.71527 0.31956496 0.27639927 0.36362069 0.31867492 -515.71527 0 658400 -515.71527 -515.71527 0.073779005 -0.090092753 0.23099397 0.080435795 -515.71527 0 658500 -515.71527 -515.71527 0.12898013 0.19725031 0.028769756 0.16092033 -515.71527 0 658600 -515.71527 -515.71527 0.011133023 0.0030978375 0.0056602081 0.024641023 -515.71527 0 658700 -515.71527 -515.71527 0.0013413517 0.0054027462 0.0036490437 -0.0050277349 -515.71527 0 658790 -515.71527 -515.71527 5.8441862e-06 5.579364e-06 5.3962266e-06 6.5569682e-06 -515.71527 0 Loop time of 1.00432 on 1 procs for 878 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 = -515.712953376 -515.715269207 -515.715269207 Force two-norm initial, final = 1.08362 1.00942e-08 Force max component initial, final = 0.661816 5.1711e-09 Final line search alpha, max atom move = 1 5.1711e-09 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84648 | 0.84648 | 0.84648 | 0.0 | 84.28 Neigh | 0.039781 | 0.039781 | 0.039781 | 0.0 | 3.96 Comm | 0.029116 | 0.029116 | 0.029116 | 0.0 | 2.90 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.09 Other | | 0.08787 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20146 ave 20146 max 20146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20146 Ave neighs/atom = 173.672 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 : 658790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658790 -515.63428 -515.63428 168.46329 -877.26486 644.97202 737.68271 -515.63428 0 658800 -515.63633 -515.63633 -24.821579 -10.738158 -19.116484 -44.610096 -515.63633 0 658900 -515.63649 -515.63649 -5.1937322 -1.6591732 -9.100502 -4.8215215 -515.63649 0 659000 -515.6365 -515.6365 0.94168453 4.2375765 5.8511824 -7.2637054 -515.6365 0 659100 -515.6365 -515.6365 0.67005926 0.64687118 0.75652977 0.60677684 -515.6365 0 659200 -515.6365 -515.6365 0.00048189132 0.024366151 -0.021946535 -0.00097394187 -515.6365 0 659257 -515.6365 -515.6365 0.0026655351 0.0054341037 0.0026787953 -0.00011629371 -515.6365 0 Loop time of 0.53501 on 1 procs for 467 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 = -515.634282354 -515.636499664 -515.636499664 Force two-norm initial, final = 1.07127 4.83852e-06 Force max component initial, final = 0.691976 4.28832e-06 Final line search alpha, max atom move = 1 4.28832e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44231 | 0.44231 | 0.44231 | 0.0 | 82.67 Neigh | 0.030544 | 0.030544 | 0.030544 | 0.0 | 5.71 Comm | 0.016056 | 0.016056 | 0.016056 | 0.0 | 3.00 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.09 Other | | 0.04553 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20174 ave 20174 max 20174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20174 Ave neighs/atom = 173.914 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 : 659257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659257 -515.54743 -515.54743 203.64364 -693.74656 563.57315 741.10433 -515.54743 0 659300 -515.54959 -515.54959 -23.92758 13.757231 -54.628433 -30.911537 -515.54959 0 659400 -515.54961 -515.54961 1.481479 0.56713388 2.6753455 1.2019577 -515.54961 0 659500 -515.54961 -515.54961 -0.56857665 -1.7674485 -0.70515104 0.76686959 -515.54961 0 659600 -515.54961 -515.54961 -0.11105145 -0.10769881 -0.17965372 -0.045801823 -515.54961 0 659700 -515.54961 -515.54961 -0.00021549318 0.00059929728 -0.0011169225 -0.00012885434 -515.54961 0 659800 -515.54961 -515.54961 -1.3451388e-07 -9.6543444e-07 -5.0345367e-08 6.1223817e-07 -515.54961 0 659835 -515.54961 -515.54961 9.1540729e-07 1.0205756e-06 6.7959849e-07 1.0460478e-06 -515.54961 0 Loop time of 0.663864 on 1 procs for 578 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 = -515.547429695 -515.549614442 -515.549614442 Force two-norm initial, final = 0.95619 1.52661e-09 Force max component initial, final = 0.584603 8.25082e-10 Final line search alpha, max atom move = 1 8.25082e-10 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55808 | 0.55808 | 0.55808 | 0.0 | 84.07 Neigh | 0.027841 | 0.027841 | 0.027841 | 0.0 | 4.19 Comm | 0.019373 | 0.019373 | 0.019373 | 0.0 | 2.92 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.08 Other | | 0.05788 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20358 ave 20358 max 20358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20358 Ave neighs/atom = 175.5 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 : 659835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659835 -515.46026 -515.46026 338.54381 -297.02645 485.81839 826.83949 -515.46026 0 659900 -515.4625 -515.4625 63.035337 26.779092 96.039521 66.287397 -515.4625 0 660000 -515.46252 -515.46252 0.127992 0.083007894 1.008158 -0.70718989 -515.46252 0 660100 -515.46252 -515.46252 -0.38540611 -0.47510382 -1.0069016 0.3257871 -515.46252 0 660200 -515.46252 -515.46252 -0.00024372614 -0.0007787202 -0.00088063521 0.00092817698 -515.46252 0 660300 -515.46252 -515.46252 1.5676997e-08 -2.4379622e-08 1.4389917e-08 5.7020695e-08 -515.46252 0 660349 -515.46252 -515.46252 -7.5085674e-09 1.5290698e-08 -4.6446068e-08 8.6296678e-09 -515.46252 0 Loop time of 0.572364 on 1 procs for 514 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 = -515.460257822 -515.462518152 -515.462518152 Force two-norm initial, final = 0.839575 6.24603e-11 Force max component initial, final = 0.652278 3.66408e-11 Final line search alpha, max atom move = 1 3.66408e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48973 | 0.48973 | 0.48973 | 0.0 | 85.56 Neigh | 0.014966 | 0.014966 | 0.014966 | 0.0 | 2.61 Comm | 0.016461 | 0.016461 | 0.016461 | 0.0 | 2.88 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.09 Other | | 0.05061 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20314 ave 20314 max 20314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20314 Ave neighs/atom = 175.121 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 : 660349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660349 -515.38089 -515.38089 477.08414 102.41122 405.46796 923.37325 -515.38089 0 660400 -515.38311 -515.38311 6.9709241 -19.129466 13.559695 26.482543 -515.38311 0 660500 -515.38314 -515.38314 1.5199055 10.345276 -5.2671605 -0.51839965 -515.38314 0 660600 -515.38315 -515.38315 0.023259039 -0.35948678 0.16415312 0.26511078 -515.38315 0 660700 -515.38315 -515.38315 0.19389754 0.40761186 0.065458403 0.10862235 -515.38315 0 660800 -515.38315 -515.38315 0.0022392981 0.00085823381 0.0052205679 0.00063909278 -515.38315 0 660820 -515.38315 -515.38315 0.00067459896 0.0068367384 -0.0018364929 -0.0029764486 -515.38315 0 Loop time of 0.543357 on 1 procs for 471 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 = -515.380888137 -515.383145322 -515.383145322 Force two-norm initial, final = 0.842546 6.33982e-06 Force max component initial, final = 0.728536 5.39521e-06 Final line search alpha, max atom move = 1 5.39521e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44424 | 0.44424 | 0.44424 | 0.0 | 81.76 Neigh | 0.035371 | 0.035371 | 0.035371 | 0.0 | 6.51 Comm | 0.016557 | 0.016557 | 0.016557 | 0.0 | 3.05 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.08 Other | | 0.04663 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20306 ave 20306 max 20306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20306 Ave neighs/atom = 175.052 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 : 660820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660820 -515.31755 -515.31755 503.57925 304.4769 298.41899 907.84186 -515.31755 0 660900 -515.3193 -515.3193 4.1870945 -0.51542892 12.04106 1.0356523 -515.3193 0 661000 -515.31931 -515.31931 -0.3218756 -0.83540059 2.9553347 -3.0855609 -515.31931 0 661100 -515.31931 -515.31931 0.41527863 0.13392701 0.64432139 0.4675875 -515.31931 0 661200 -515.31931 -515.31931 0.0039081682 -0.029790247 0.014653098 0.026861654 -515.31931 0 661300 -515.31931 -515.31931 -6.73052e-06 1.3345711e-07 -2.0603581e-05 2.7856414e-07 -515.31931 0 661342 -515.31931 -515.31931 -7.7540971e-07 -8.3949383e-07 -1.6969373e-06 2.1020198e-07 -515.31931 0 Loop time of 0.610753 on 1 procs for 522 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 = -515.317552316 -515.31931058 -515.31931058 Force two-norm initial, final = 0.820844 1.70736e-09 Force max component initial, final = 0.716442 1.33955e-09 Final line search alpha, max atom move = 1 1.33955e-09 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50951 | 0.50951 | 0.50951 | 0.0 | 83.42 Neigh | 0.028605 | 0.028605 | 0.028605 | 0.0 | 4.68 Comm | 0.018078 | 0.018078 | 0.018078 | 0.0 | 2.96 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.09 Other | | 0.05386 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 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 : 661342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661342 -515.27779 -515.27779 377.51293 265.78778 158.32293 708.42808 -515.27779 0 661400 -515.27868 -515.27868 -3.5454833 -3.9903752 -3.1884495 -3.4576253 -515.27868 0 661500 -515.27869 -515.27869 0.41325034 0.68054355 -0.47553195 1.0347394 -515.27869 0 661600 -515.27869 -515.27869 0.03406993 0.13881452 -0.18413429 0.14752956 -515.27869 0 661700 -515.27869 -515.27869 -0.12663906 -0.32736103 0.078771177 -0.13132733 -515.27869 0 661800 -515.27869 -515.27869 0.092129492 0.17536577 -0.07338571 0.17440842 -515.27869 0 661900 -515.27869 -515.27869 0.0043608473 0.00064767978 0.0045383487 0.0078965134 -515.27869 0 662000 -515.27869 -515.27869 0.00015540883 0.00017748028 4.5965361e-05 0.00024278085 -515.27869 0 662100 -515.27869 -515.27869 -1.9954814e-08 -8.9311937e-08 8.4098647e-08 -5.465115e-08 -515.27869 0 662109 -515.27869 -515.27869 6.5299499e-09 1.4073207e-08 -4.0809488e-10 5.9247374e-09 -515.27869 0 Loop time of 0.879319 on 1 procs for 767 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 = -515.277787684 -515.278693332 -515.278693332 Force two-norm initial, final = 0.626306 3.81144e-11 Force max component initial, final = 0.559211 1.30063e-11 Final line search alpha, max atom move = 1 1.30063e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74814 | 0.74814 | 0.74814 | 0.0 | 85.08 Neigh | 0.024009 | 0.024009 | 0.024009 | 0.0 | 2.73 Comm | 0.025717 | 0.025717 | 0.025717 | 0.0 | 2.92 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.09 Other | | 0.0805 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 662109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662109 -515.26737 -515.26737 182.32038 132.30289 3.9269056 410.73136 -515.26737 0 662200 -515.26766 -515.26766 0.084369327 0.71303631 0.42417055 -0.88409887 -515.26766 0 662300 -515.26766 -515.26766 0.56762213 1.1748187 0.58404166 -0.055994004 -515.26766 0 662400 -515.26766 -515.26766 0.029653407 -0.0052227561 0.0043805846 0.089802391 -515.26766 0 662472 -515.26766 -515.26766 -0.0014324267 -0.00047284142 -0.0021873737 -0.0016370649 -515.26766 0 Loop time of 0.411465 on 1 procs for 363 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 = -515.26737139 -515.267660372 -515.267660372 Force two-norm initial, final = 0.34704 2.83559e-06 Force max component initial, final = 0.324282 1.72725e-06 Final line search alpha, max atom move = 1 1.72725e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35112 | 0.35112 | 0.35112 | 0.0 | 85.33 Neigh | 0.010539 | 0.010539 | 0.010539 | 0.0 | 2.56 Comm | 0.01211 | 0.01211 | 0.01211 | 0.0 | 2.94 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.09 Other | | 0.03724 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 662472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662472 -515.28524 -515.28524 -62.709768 -69.12948 -145.97446 26.974632 -515.28524 0 662500 -515.28551 -515.28551 28.780266 59.094102 39.05222 -11.805524 -515.28551 0 662600 -515.28553 -515.28553 -4.6020535 -3.5057236 -4.3477186 -5.9527182 -515.28553 0 662700 -515.28554 -515.28554 -8.5956152 -5.2902612 -6.7667466 -13.729838 -515.28554 0 662800 -515.28554 -515.28554 -4.2349548 -4.143563 -4.4679089 -4.0933923 -515.28554 0 662900 -515.28554 -515.28554 -0.044622982 -0.41840166 0.8334638 -0.54893108 -515.28554 0 663000 -515.28554 -515.28554 0.0082986462 -0.0054089497 -0.030461876 0.060766764 -515.28554 0 663100 -515.28554 -515.28554 -0.00048778257 2.8202597e-05 0.0012951319 -0.0027866822 -515.28554 0 663200 -515.28554 -515.28554 -9.9062292e-08 -1.6773035e-06 -1.6520057e-06 3.0321223e-06 -515.28554 0 663300 -515.28554 -515.28554 3.4944638e-08 1.4366578e-07 3.8128576e-08 -7.6960438e-08 -515.28554 0 663329 -515.28554 -515.28554 1.1085436e-08 1.0641731e-08 9.950989e-09 1.2663588e-08 -515.28554 0 Loop time of 1.04141 on 1 procs for 857 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 = -515.285241181 -515.28553863 -515.28553863 Force two-norm initial, final = 0.160221 1.65454e-11 Force max component initial, final = 0.115261 9.9985e-12 Final line search alpha, max atom move = 1 9.9985e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84079 | 0.84079 | 0.84079 | 0.0 | 80.74 Neigh | 0.076989 | 0.076989 | 0.076989 | 0.0 | 7.39 Comm | 0.032237 | 0.032237 | 0.032237 | 0.0 | 3.10 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.09 Other | | 0.09028 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 142 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663329 -515.32377 -515.32377 -318.36269 -289.31286 -288.97054 -376.80467 -515.32377 0 663400 -515.32465 -515.32465 8.9566944 14.607796 7.7189439 4.5433436 -515.32465 0 663500 -515.32466 -515.32466 6.3974649 5.7379524 11.151231 2.3032116 -515.32466 0 663600 -515.32467 -515.32467 -0.83654064 0.18568164 -0.47834253 -2.216961 -515.32467 0 663700 -515.32467 -515.32467 0.18396612 0.76505751 1.3990155 -1.6121746 -515.32467 0 663800 -515.32467 -515.32467 -0.68557043 -0.4109939 -0.67005451 -0.97566288 -515.32467 0 663900 -515.32467 -515.32467 0.0019368138 0.017775886 0.041370664 -0.053336109 -515.32467 0 664000 -515.32467 -515.32467 0.024711917 0.042904363 0.041637525 -0.010406137 -515.32467 0 664100 -515.32467 -515.32467 0.0082909589 0.0061466143 0.011676604 0.0070496587 -515.32467 0 664200 -515.32467 -515.32467 4.9810295e-08 1.726225e-07 1.5981315e-08 -3.9172927e-08 -515.32467 0 664291 -515.32467 -515.32467 -5.2712054e-08 -4.2973366e-08 -7.8221589e-08 -3.6941208e-08 -515.32467 0 Loop time of 1.11165 on 1 procs for 962 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 = -515.323767056 -515.324665603 -515.324665603 Force two-norm initial, final = 0.470722 8.22516e-11 Force max component initial, final = 0.297515 6.17529e-11 Final line search alpha, max atom move = 1 6.17529e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93646 | 0.93646 | 0.93646 | 0.0 | 84.24 Neigh | 0.040991 | 0.040991 | 0.040991 | 0.0 | 3.69 Comm | 0.033641 | 0.033641 | 0.033641 | 0.0 | 3.03 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.09 Other | | 0.09933 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20258 ave 20258 max 20258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20258 Ave neighs/atom = 174.638 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 : 664291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664291 -515.37597 -515.37597 -452.13864 -305.78752 -397.17311 -653.45528 -515.37597 0 664300 -515.37744 -515.37744 6.6023026 55.177851 -30.702216 -4.6687269 -515.37744 0 664400 -515.37766 -515.37766 5.9879518 -4.2600425 18.483041 3.740857 -515.37766 0 664500 -515.37767 -515.37767 -0.17974796 0.73203318 -0.33607881 -0.93519826 -515.37767 0 664600 -515.37767 -515.37767 0.026181464 0.063393681 0.060503442 -0.045352729 -515.37767 0 664700 -515.37767 -515.37767 0.00069092447 0.00096841079 0.00097493501 0.00012942759 -515.37767 0 664800 -515.37767 -515.37767 2.8621308e-06 2.5074879e-06 3.0198937e-06 3.0590108e-06 -515.37767 0 664825 -515.37767 -515.37767 -5.3316813e-08 -5.6585619e-08 -4.8871441e-08 -5.449338e-08 -515.37767 0 Loop time of 0.655686 on 1 procs for 534 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 = -515.37597076 -515.377666365 -515.377666365 Force two-norm initial, final = 0.688835 1.00066e-10 Force max component initial, final = 0.515864 4.46644e-11 Final line search alpha, max atom move = 1 4.46644e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53499 | 0.53499 | 0.53499 | 0.0 | 81.59 Neigh | 0.042057 | 0.042057 | 0.042057 | 0.0 | 6.41 Comm | 0.020572 | 0.020572 | 0.020572 | 0.0 | 3.14 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.09 Other | | 0.05729 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20258 ave 20258 max 20258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20258 Ave neighs/atom = 174.638 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 : 664825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664825 -515.43726 -515.43726 -438.87376 -57.005232 -471.78699 -787.82905 -515.43726 0 664900 -515.43945 -515.43945 -4.1855883 42.001878 19.560722 -74.119365 -515.43945 0 665000 -515.43947 -515.43947 -8.1575378 -10.591419 -8.8372078 -5.0439869 -515.43947 0 665100 -515.43947 -515.43947 -0.26789046 -0.67032122 -0.67744526 0.5440951 -515.43947 0 665200 -515.43947 -515.43947 -0.054824159 -0.0657231 -0.019022539 -0.079726839 -515.43947 0 665216 -515.43947 -515.43947 -0.0041930799 0.015568389 0.059085627 -0.087233256 -515.43947 0 Loop time of 0.506933 on 1 procs for 391 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 = -515.437261265 -515.439472262 -515.439472262 Force two-norm initial, final = 0.76928 0.00010506 Force max component initial, final = 0.621797 6.88445e-05 Final line search alpha, max atom move = 1 6.88445e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3869 | 0.3869 | 0.3869 | 0.0 | 76.32 Neigh | 0.061371 | 0.061371 | 0.061371 | 0.0 | 12.11 Comm | 0.016742 | 0.016742 | 0.016742 | 0.0 | 3.30 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.08 Other | | 0.04144 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20266 ave 20266 max 20266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20266 Ave neighs/atom = 174.707 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665216 -515.50299 -515.50299 -365.69858 293.05289 -545.88535 -844.26327 -515.50299 0 665300 -515.50542 -515.50542 28.752889 35.754203 70.034748 -19.530283 -515.50542 0 665400 -515.50547 -515.50547 -0.0055634644 -3.9976414 -3.8536851 7.8346361 -515.50547 0 665500 -515.50547 -515.50547 0.4126347 1.9173799 1.8196231 -2.4990989 -515.50547 0 665600 -515.50547 -515.50547 -0.073429484 -0.52984247 -1.0414405 1.3509946 -515.50547 0 665700 -515.50547 -515.50547 0.00018195913 -0.0031202902 0.0025229648 0.0011432028 -515.50547 0 665800 -515.50547 -515.50547 -0.00016116167 0.00011590843 -0.00071744317 0.00011804972 -515.50547 0 665900 -515.50547 -515.50547 -2.8512712e-05 -5.5904904e-05 -1.6429917e-05 -1.3203315e-05 -515.50547 0 665988 -515.50547 -515.50547 2.6864625e-08 -1.6951136e-07 1.8661752e-07 6.3487721e-08 -515.50547 0 Loop time of 0.935993 on 1 procs for 772 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 = -515.502986003 -515.505471536 -515.505471536 Force two-norm initial, final = 0.866264 2.23053e-10 Force max component initial, final = 0.666181 1.47248e-10 Final line search alpha, max atom move = 1 1.47248e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72213 | 0.72213 | 0.72213 | 0.0 | 77.15 Neigh | 0.10622 | 0.10622 | 0.10622 | 0.0 | 11.35 Comm | 0.030564 | 0.030564 | 0.030564 | 0.0 | 3.27 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.08 Other | | 0.07621 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 204 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665988 -515.56755 -515.56755 -305.12527 564.55795 -624.6491 -855.28466 -515.56755 0 666000 -515.56979 -515.56979 -14.855414 -9.7051755 -27.446583 -7.4144839 -515.56979 0 666100 -515.57013 -515.57013 -10.259586 -1.943877 3.4427068 -32.277589 -515.57013 0 666200 -515.57015 -515.57015 8.389922 9.9948997 9.5248575 5.6500088 -515.57015 0 666300 -515.57016 -515.57016 3.2156536 0.26429999 0.7786987 8.603962 -515.57016 0 666400 -515.57016 -515.57016 0.11132927 0.067297229 0.11689424 0.14979633 -515.57016 0 666500 -515.57016 -515.57016 0.059706883 -0.020854684 -0.0021119556 0.20208729 -515.57016 0 666600 -515.57016 -515.57016 0.026747956 0.014134961 0.049021571 0.017087337 -515.57016 0 666700 -515.57016 -515.57016 0.029852138 0.018915736 0.026376059 0.044264618 -515.57016 0 666800 -515.57016 -515.57016 0.00011391985 7.9712854e-05 0.00012887226 0.00013317444 -515.57016 0 666900 -515.57016 -515.57016 2.2400941e-07 5.5698874e-07 5.8453572e-08 5.6585921e-08 -515.57016 0 666941 -515.57016 -515.57016 2.3791899e-07 4.6510105e-08 1.9157192e-07 4.7567496e-07 -515.57016 0 Loop time of 1.19134 on 1 procs for 953 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 = -515.567547701 -515.57015558 -515.57015558 Force two-norm initial, final = 0.980225 4.1019e-10 Force max component initial, final = 0.674739 3.75288e-10 Final line search alpha, max atom move = 1 3.75288e-10 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9242 | 0.9242 | 0.9242 | 0.0 | 77.58 Neigh | 0.12751 | 0.12751 | 0.12751 | 0.0 | 10.70 Comm | 0.038797 | 0.038797 | 0.038797 | 0.0 | 3.26 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.08 Other | | 0.09962 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 Neighbor list builds = 246 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666941 -515.62393 -515.62393 -302.51581 625.27215 -693.77845 -839.04114 -515.62393 0 667000 -515.62644 -515.62644 6.060064 -22.390256 14.504182 26.066266 -515.62644 0 667100 -515.6265 -515.6265 -0.33555671 -0.18010873 -0.4793521 -0.34720931 -515.6265 0 667200 -515.6265 -515.6265 0.0081299704 0.018396788 0.13302832 -0.1270352 -515.6265 0 667300 -515.6265 -515.6265 2.8341211e-05 -0.0014623828 0.0026831097 -0.0011357033 -515.6265 0 667400 -515.6265 -515.6265 -1.7454933e-08 -9.6954442e-09 -2.0316938e-08 -2.2352415e-08 -515.6265 0 667408 -515.6265 -515.6265 -1.1672911e-08 -1.0884692e-08 -1.1347134e-08 -1.2786909e-08 -515.6265 0 Loop time of 0.554655 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 = -515.623926275 -515.626504833 -515.626504833 Force two-norm initial, final = 1.01914 2.79044e-11 Force max component initial, final = 0.6618 1.00866e-11 Final line search alpha, max atom move = 1 1.00866e-11 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45288 | 0.45288 | 0.45288 | 0.0 | 81.65 Neigh | 0.035351 | 0.035351 | 0.035351 | 0.0 | 6.37 Comm | 0.017181 | 0.017181 | 0.017181 | 0.0 | 3.10 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.09 Other | | 0.04863 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20058 ave 20058 max 20058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20058 Ave neighs/atom = 172.914 Neighbor list builds = 74 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 : 667408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667408 -515.66225 -515.66225 -310.91329 514.02087 -697.0003 -749.76043 -515.66225 0 667500 -515.66433 -515.66433 -7.6756384 2.8031615 -65.990945 40.160868 -515.66433 0 667600 -515.66435 -515.66435 1.5535905 -0.69740274 0.28574499 5.0724291 -515.66435 0 667700 -515.66436 -515.66436 -5.519013 -3.8912512 -4.9244606 -7.7413271 -515.66436 0 667800 -515.66436 -515.66436 0.040449762 -0.5024287 0.39846805 0.22530994 -515.66436 0 667900 -515.66436 -515.66436 0.00090104509 0.00035556341 0.0034794003 -0.0011318284 -515.66436 0 668000 -515.66436 -515.66436 3.7177445e-06 -5.5389952e-05 3.8487275e-05 2.8055911e-05 -515.66436 0 668100 -515.66436 -515.66436 1.034337e-06 3.4413458e-07 1.2887255e-06 1.4701508e-06 -515.66436 0 668189 -515.66436 -515.66436 1.1555701e-08 9.1979205e-09 9.0501321e-09 1.6419052e-08 -515.66436 0 Loop time of 0.920787 on 1 procs for 781 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 = -515.662254225 -515.664358057 -515.664358057 Force two-norm initial, final = 0.927765 2.18857e-11 Force max component initial, final = 0.591263 1.29488e-11 Final line search alpha, max atom move = 1 1.29488e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74892 | 0.74892 | 0.74892 | 0.0 | 81.34 Neigh | 0.062481 | 0.062481 | 0.062481 | 0.0 | 6.79 Comm | 0.028413 | 0.028413 | 0.028413 | 0.0 | 3.09 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.09 Other | | 0.08002 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20058 ave 20058 max 20058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20058 Ave neighs/atom = 172.914 Neighbor list builds = 116 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 : 668189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668189 -515.66794 -515.66794 -114.19427 517.79934 -610.61095 -249.77122 -515.66794 0 668200 -515.66873 -515.66873 -264.46075 -345.48956 -117.79999 -330.09271 -515.66873 0 668300 -515.66897 -515.66897 11.207579 -0.34735181 -4.3936873 38.363777 -515.66897 0 668400 -515.66901 -515.66901 16.723487 3.9568811 3.457878 42.755702 -515.66901 0 668500 -515.66904 -515.66904 11.195558 2.8345598 3.3551734 27.39694 -515.66904 0 668600 -515.66907 -515.66907 -2.7610369 -5.8712264 -1.049949 -1.3619353 -515.66907 0 668700 -515.66907 -515.66907 -0.47991444 -0.59199417 -0.84785565 0.00010650987 -515.66907 0 668790 -515.66907 -515.66907 -0.13361609 0.01009057 -0.14807764 -0.26286121 -515.66907 0 Loop time of 1.02563 on 1 procs for 601 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 = -515.667941297 -515.669066241 -515.669066241 Force two-norm initial, final = 0.677347 0.000266803 Force max component initial, final = 0.481434 0.000207254 Final line search alpha, max atom move = 1 0.000207254 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58312 | 0.58312 | 0.58312 | 0.0 | 56.86 Neigh | 0.33485 | 0.33485 | 0.33485 | 0.0 | 32.65 Comm | 0.043111 | 0.043111 | 0.043111 | 0.0 | 4.20 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.06 Other | | 0.06383 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 Neighbor list builds = 636 Dangerous builds = 596 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668790 -515.62499 -515.62499 328.91581 697.90616 -452.80829 741.64956 -515.62499 0 668800 -515.62714 -515.62714 -5.7533112 -71.274831 16.688882 37.326015 -515.62714 0 668900 -515.62766 -515.62766 0.8251524 11.438565 -7.2553464 -1.707761 -515.62766 0 669000 -515.62768 -515.62768 0.85174893 5.5703706 9.262278 -12.277402 -515.62768 0 669100 -515.62768 -515.62768 3.8296644 2.4747291 2.5548234 6.4594406 -515.62768 0 669200 -515.62769 -515.62769 0.32605607 0.7679426 -4.477894 4.6881196 -515.62769 0 669300 -515.62769 -515.62769 0.23798047 0.14336681 0.55052317 0.020051411 -515.62769 0 669400 -515.62769 -515.62769 0.055603181 0.11151591 0.038343146 0.016950489 -515.62769 0 669500 -515.62769 -515.62769 0.050644872 0.049388321 0.056384851 0.046161444 -515.62769 0 669600 -515.62769 -515.62769 4.3794976e-05 9.3393373e-05 8.2274633e-05 -4.4283078e-05 -515.62769 0 669700 -515.62769 -515.62769 -2.3434902e-08 -2.0772177e-08 -2.9037147e-08 -2.0495381e-08 -515.62769 0 669707 -515.62769 -515.62769 1.6517812e-09 -6.6675191e-09 -1.5220099e-09 1.3144873e-08 -515.62769 0 Loop time of 1.05986 on 1 procs for 917 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 = -515.624990032 -515.627686071 -515.627686071 Force two-norm initial, final = 0.916538 1.6231e-11 Force max component initial, final = 0.584702 1.03628e-11 Final line search alpha, max atom move = 1 1.03628e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86254 | 0.86254 | 0.86254 | 0.0 | 81.38 Neigh | 0.072986 | 0.072986 | 0.072986 | 0.0 | 6.89 Comm | 0.032593 | 0.032593 | 0.032593 | 0.0 | 3.08 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.08 Other | | 0.09063 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 Neighbor list builds = 143 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 : 669707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669707 -515.53346 -515.53346 699.23111 772.02839 -302.70155 1628.3665 -515.53346 0 669800 -515.54107 -515.54107 -87.990861 -61.37245 -105.26479 -97.335343 -515.54107 0 669900 -515.5411 -515.5411 2.7359033 3.2285347 9.02854 -4.0493649 -515.5411 0 670000 -515.54111 -515.54111 0.22256752 -0.24048335 0.34936475 0.55882116 -515.54111 0 670100 -515.54111 -515.54111 -0.51020581 -0.19838241 -0.7223869 -0.60984813 -515.54111 0 670200 -515.54111 -515.54111 -0.0043295744 -0.017847855 -0.00043618621 0.0052953185 -515.54111 0 670300 -515.54111 -515.54111 0.0025300175 -0.0015714312 0.0030628934 0.0060985903 -515.54111 0 670392 -515.54111 -515.54111 6.6979547e-06 -0.00022516949 -7.2303847e-06 0.00025249374 -515.54111 0 Loop time of 0.779581 on 1 procs for 685 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 = -515.533461238 -515.54110923 -515.54110923 Force two-norm initial, final = 1.51357 4.64672e-07 Force max component initial, final = 1.28399 1.99082e-07 Final line search alpha, max atom move = 1 1.99082e-07 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63411 | 0.63411 | 0.63411 | 0.0 | 81.34 Neigh | 0.054448 | 0.054448 | 0.054448 | 0.0 | 6.98 Comm | 0.02409 | 0.02409 | 0.02409 | 0.0 | 3.09 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.09 Other | | 0.06613 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 Neighbor list builds = 111 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 : 670392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670392 -515.40927 -515.40927 853.06895 668.90734 -208.15217 2098.4517 -515.40927 0 670400 -515.41857 -515.41857 255.2342 -335.10082 1119.5247 -18.721277 -515.41857 0 670500 -515.4208 -515.4208 -43.262414 -28.943789 -55.878378 -44.965076 -515.4208 0 670600 -515.42082 -515.42082 0.83015788 2.9432419 -1.6450916 1.1923233 -515.42082 0 670700 -515.42082 -515.42082 0.31408433 0.030971587 0.35513068 0.55615072 -515.42082 0 670800 -515.42082 -515.42082 -0.30679452 -0.8611949 0.18755282 -0.24674148 -515.42082 0 670900 -515.42082 -515.42082 -0.030783979 -0.060095221 -0.0098433755 -0.022413339 -515.42082 0 671000 -515.42082 -515.42082 -0.015027881 -0.035032304 -0.0051928894 -0.0048584492 -515.42082 0 671100 -515.42082 -515.42082 0.00010471251 -0.0036255954 0.0081784988 -0.0042387658 -515.42082 0 671200 -515.42082 -515.42082 -0.00052526229 -0.00089757976 -0.0009999577 0.0003217506 -515.42082 0 671300 -515.42082 -515.42082 -3.65811e-06 -3.838575e-06 -3.929495e-06 -3.2062601e-06 -515.42082 0 671346 -515.42082 -515.42082 -3.8621658e-08 1.1312519e-07 6.475508e-08 -2.9374524e-07 -515.42082 0 Loop time of 1.03039 on 1 procs for 954 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 = -515.409267625 -515.420819267 -515.420819267 Force two-norm initial, final = 1.84288 2.65399e-10 Force max component initial, final = 1.65525 2.31687e-10 Final line search alpha, max atom move = 1 2.31687e-10 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8706 | 0.8706 | 0.8706 | 0.0 | 84.49 Neigh | 0.037681 | 0.037681 | 0.037681 | 0.0 | 3.66 Comm | 0.030338 | 0.030338 | 0.030338 | 0.0 | 2.94 Output | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.05 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.09 Other | | 0.09033 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 671346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671346 -515.26324 -515.26324 804.11108 383.93905 -182.34051 2210.7347 -515.26324 0 671400 -515.27554 -515.27554 11.220079 20.94971 6.0002731 6.710255 -515.27554 0 671500 -515.27567 -515.27567 -0.01591532 1.2145252 2.0599502 -3.3222213 -515.27567 0 671600 -515.27568 -515.27568 2.2309894 3.196732 -0.81825548 4.3144918 -515.27568 0 671700 -515.27568 -515.27568 -0.99736138 -1.3643116 -0.56978493 -1.0579876 -515.27568 0 671800 -515.27568 -515.27568 0.33996868 -0.091598483 0.8624646 0.24903991 -515.27568 0 671900 -515.27568 -515.27568 -0.07976683 -0.044947934 -0.11131802 -0.083034535 -515.27568 0 672000 -515.27568 -515.27568 0.13510516 0.20179624 0.059283532 0.14423573 -515.27568 0 672100 -515.27568 -515.27568 0.0032752257 0.018214781 0.024188702 -0.032577806 -515.27568 0 672200 -515.27568 -515.27568 -1.9943144e-05 7.008095e-06 -3.3743452e-05 -3.3094076e-05 -515.27568 0 672262 -515.27568 -515.27568 -1.2307109e-08 -6.4444311e-08 -1.1162105e-08 3.8685089e-08 -515.27568 0 Loop time of 1.0489 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 = -515.263244702 -515.275681626 -515.275681626 Force two-norm initial, final = 1.8875 9.59358e-11 Force max component initial, final = 1.74453 5.08742e-11 Final line search alpha, max atom move = 1 5.08742e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87566 | 0.87566 | 0.87566 | 0.0 | 83.48 Neigh | 0.047836 | 0.047836 | 0.047836 | 0.0 | 4.56 Comm | 0.031387 | 0.031387 | 0.031387 | 0.0 | 2.99 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.09 Other | | 0.09292 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 Neighbor list builds = 97 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 : 672262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672262 -515.10005 -515.10005 674.86298 0.7964968 -176.72193 2200.5144 -515.10005 0 672300 -515.11191 -515.11191 123.18851 200.58419 -13.434882 182.41623 -515.11191 0 672400 -515.11228 -515.11228 -8.7177508 -10.261873 -15.8268 -0.064578662 -515.11228 0 672500 -515.1123 -515.1123 -1.4227997 0.76293986 1.072005 -6.103344 -515.1123 0 672600 -515.1123 -515.1123 5.3674153 4.2583483 4.243362 7.6005356 -515.1123 0 672700 -515.1123 -515.1123 -0.19728761 -0.63212756 0.064707383 -0.024442654 -515.1123 0 672800 -515.1123 -515.1123 -0.10024038 -0.17243375 -0.16128315 0.032995773 -515.1123 0 672900 -515.1123 -515.1123 -0.041773127 -0.025568773 -0.04878488 -0.050965727 -515.1123 0 673000 -515.1123 -515.1123 0.0045788456 0.018989421 -0.011809354 0.0065564698 -515.1123 0 673100 -515.1123 -515.1123 -3.7443607e-05 -5.815595e-05 6.3169378e-06 -6.049181e-05 -515.1123 0 673200 -515.1123 -515.1123 1.687038e-07 3.2224351e-07 -3.3905531e-08 2.1777341e-07 -515.1123 0 Loop time of 1.10014 on 1 procs for 938 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 = -515.100054514 -515.112299198 -515.112299198 Force two-norm initial, final = 1.85967 3.10033e-10 Force max component initial, final = 1.73709 2.54489e-10 Final line search alpha, max atom move = 1 2.54489e-10 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87444 | 0.87444 | 0.87444 | 0.0 | 79.48 Neigh | 0.096542 | 0.096542 | 0.096542 | 0.0 | 8.78 Comm | 0.0351 | 0.0351 | 0.0351 | 0.0 | 3.19 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.09 Other | | 0.09293 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 191 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673200 -514.92661 -514.92661 543.90739 -383.66831 -151.30399 2166.6945 -514.92661 0 673300 -514.93848 -514.93848 0.43649985 2.7940312 -5.5122051 4.0276735 -514.93848 0 673400 -514.93849 -514.93849 -1.440585 -8.0471492 0.92992918 2.7954651 -514.93849 0 673500 -514.93849 -514.93849 1.3327903 0.30151449 1.9935874 1.7032692 -514.93849 0 673600 -514.93849 -514.93849 0.70777236 0.77884847 0.58839832 0.7560703 -514.93849 0 673700 -514.93849 -514.93849 0.00080591167 -0.00028997867 0.00087562867 0.001832085 -514.93849 0 673800 -514.93849 -514.93849 0.00025841407 0.00030303095 0.00016685559 0.00030535568 -514.93849 0 673900 -514.93849 -514.93849 1.3669229e-05 1.6204639e-05 6.7164048e-06 1.8086643e-05 -514.93849 0 674000 -514.93849 -514.93849 -4.88029e-08 -1.9610513e-07 -1.3741776e-08 6.3438204e-08 -514.93849 0 674010 -514.93849 -514.93849 -1.1543701e-07 -1.6497989e-07 -7.5744915e-08 -1.0558621e-07 -514.93849 0 Loop time of 0.898278 on 1 procs for 810 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 = -514.926612385 -514.93849491 -514.93849491 Force two-norm initial, final = 1.85703 1.66714e-10 Force max component initial, final = 1.71088 1.30336e-10 Final line search alpha, max atom move = 1 1.30336e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74553 | 0.74553 | 0.74553 | 0.0 | 83.00 Neigh | 0.045225 | 0.045225 | 0.045225 | 0.0 | 5.03 Comm | 0.027308 | 0.027308 | 0.027308 | 0.0 | 3.04 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.09 Other | | 0.07922 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 674010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674010 -514.75339 -514.75339 456.92289 -674.92392 -101.05065 2146.7432 -514.75339 0 674100 -514.76497 -514.76497 -0.34845705 5.2054987 0.88692097 -7.1377909 -514.76497 0 674200 -514.765 -514.765 2.3139543 -10.249097 -5.5587787 22.749739 -514.765 0 674300 -514.765 -514.765 -0.66325173 -0.62183926 -2.7291983 1.3612824 -514.765 0 674400 -514.765 -514.765 -0.82986691 -1.3665376 -0.2666706 -0.85639252 -514.765 0 674500 -514.765 -514.765 -0.0015541669 -0.0058433702 -0.010506896 0.011687766 -514.765 0 674600 -514.765 -514.765 -0.00014428766 -2.1266774e-05 0.00012325892 -0.00053485512 -514.765 0 674700 -514.765 -514.765 -4.2943074e-07 8.8514691e-07 -1.324816e-06 -8.4862311e-07 -514.765 0 674739 -514.765 -514.765 -6.4905881e-07 -7.7409368e-07 -5.1273774e-07 -6.6034501e-07 -514.765 0 Loop time of 0.824576 on 1 procs for 729 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 = -514.753386754 -514.765004464 -514.765004464 Force two-norm initial, final = 1.88761 9.11015e-10 Force max component initial, final = 1.69552 6.1172e-10 Final line search alpha, max atom move = 1 6.1172e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69309 | 0.69309 | 0.69309 | 0.0 | 84.05 Neigh | 0.033187 | 0.033187 | 0.033187 | 0.0 | 4.02 Comm | 0.024329 | 0.024329 | 0.024329 | 0.0 | 2.95 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.09 Other | | 0.0731 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 674739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674739 -514.59327 -514.59327 399.99726 -802.85659 -74.79099 2077.6394 -514.59327 0 674800 -514.60378 -514.60378 34.841063 53.28429 146.20617 -94.967273 -514.60378 0 674900 -514.60387 -514.60387 -6.740334 -10.490023 4.7316819 -14.462661 -514.60387 0 675000 -514.60388 -514.60388 -0.40807756 -1.9852275 4.5145309 -3.7535361 -514.60388 0 675100 -514.60388 -514.60388 1.543161 1.308559 1.38971 1.9312141 -514.60388 0 675200 -514.60388 -514.60388 0.024724278 0.050532175 0.12793602 -0.10429537 -514.60388 0 675300 -514.60388 -514.60388 0.0047716101 0.014843981 -0.005548249 0.0050190983 -514.60388 0 675400 -514.60388 -514.60388 3.2926001e-06 -1.0054663e-05 -2.087121e-06 2.2019584e-05 -514.60388 0 675417 -514.60388 -514.60388 -3.8109308e-05 -0.00013240714 4.1634946e-05 -2.3555735e-05 -514.60388 0 Loop time of 0.776405 on 1 procs for 678 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 = -514.59326623 -514.603880446 -514.603880446 Force two-norm initial, final = 1.85835 1.11589e-07 Force max component initial, final = 1.64132 1.04658e-07 Final line search alpha, max atom move = 1 1.04658e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61285 | 0.61285 | 0.61285 | 0.0 | 78.93 Neigh | 0.0741 | 0.0741 | 0.0741 | 0.0 | 9.54 Comm | 0.024675 | 0.024675 | 0.024675 | 0.0 | 3.18 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.08 Other | | 0.06399 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 141 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 : 675417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675417 -514.4545 -514.4545 362.66601 -730.7079 -91.631869 1910.3378 -514.4545 0 675500 -514.46316 -514.46316 -78.242806 -31.213827 -104.42175 -99.092845 -514.46316 0 675600 -514.46319 -514.46319 -1.6889533 -5.3420736 -1.5783966 1.8536102 -514.46319 0 675700 -514.46319 -514.46319 -0.56236169 -2.4599691 2.122522 -1.349638 -514.46319 0 675800 -514.46319 -514.46319 -0.11271533 -0.77605234 0.53617009 -0.098263735 -514.46319 0 675900 -514.46319 -514.46319 -0.008854361 0.013587668 -0.043089038 0.0029382868 -514.46319 0 675917 -514.46319 -514.46319 0.010782073 0.014299727 0.00198834 0.016058151 -514.46319 0 Loop time of 0.602557 on 1 procs for 500 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 = -514.454501343 -514.463187263 -514.463187263 Force two-norm initial, final = 1.7037 1.73713e-05 Force max component initial, final = 1.5095 1.26862e-05 Final line search alpha, max atom move = 1 1.26862e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49193 | 0.49193 | 0.49193 | 0.0 | 81.64 Neigh | 0.03919 | 0.03919 | 0.03919 | 0.0 | 6.50 Comm | 0.018306 | 0.018306 | 0.018306 | 0.0 | 3.04 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.09 Other | | 0.05247 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 675917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675917 -514.43157 -514.43157 89.33672 8.0375831 -128.30107 388.27365 -514.43157 0 676000 -514.43196 -514.43196 -2.0306714 -1.1575805 -7.5835872 2.6491534 -514.43196 0 676100 -514.43196 -514.43196 -0.56494557 -0.78658019 0.72706176 -1.6353183 -514.43196 0 676170 -514.43196 -514.43196 0.011084428 0.015116416 0.0072463761 0.01089049 -514.43196 0 Loop time of 0.304133 on 1 procs for 253 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 = -514.431574601 -514.431956688 -514.431956688 Force two-norm initial, final = 0.340323 2.06501e-05 Force max component initial, final = 0.306871 1.19477e-05 Final line search alpha, max atom move = 1 1.19477e-05 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25425 | 0.25425 | 0.25425 | 0.0 | 83.60 Neigh | 0.013385 | 0.013385 | 0.013385 | 0.0 | 4.40 Comm | 0.0089805 | 0.0089805 | 0.0089805 | 0.0 | 2.95 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Modify | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.09 Other | | 0.02721 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 676170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676170 -514.30925 -514.30925 413.07328 -468.4599 -54.266946 1761.9467 -514.30925 0 676200 -514.31635 -514.31635 11.277314 28.396155 21.743986 -16.3082 -514.31635 0 676300 -514.31665 -514.31665 -0.27002988 10.109787 -10.160382 -0.75949467 -514.31665 0 676400 -514.31666 -514.31666 2.101975 0.24896067 -10.048918 16.105883 -514.31666 0 676500 -514.31666 -514.31666 1.7119312 0.96976703 2.8334274 1.3325992 -514.31666 0 676600 -514.31666 -514.31666 -0.13069437 0.038975588 0.038050192 -0.4691089 -514.31666 0 676700 -514.31666 -514.31666 -0.073059727 0.14420918 -0.12701118 -0.23637718 -514.31666 0 676800 -514.31666 -514.31666 -0.025095119 -0.022620347 -0.035049865 -0.017615145 -514.31666 0 676819 -514.31666 -514.31666 0.0045888042 0.0029018356 -0.0078738368 0.018738414 -514.31666 0 Loop time of 0.768067 on 1 procs for 649 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 = -514.309247335 -514.316657765 -514.316657765 Force two-norm initial, final = 1.52203 2.15788e-05 Force max component initial, final = 1.39264 1.48091e-05 Final line search alpha, max atom move = 1 1.48091e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63159 | 0.63159 | 0.63159 | 0.0 | 82.23 Neigh | 0.045928 | 0.045928 | 0.045928 | 0.0 | 5.98 Comm | 0.02326 | 0.02326 | 0.02326 | 0.0 | 3.03 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.09 Other | | 0.06643 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 676819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676819 -514.22055 -514.22055 341.36922 -279.2041 -56.445682 1359.7574 -514.22055 0 676900 -514.22541 -514.22541 7.8708283 11.129144 2.4058596 10.077481 -514.22541 0 677000 -514.22543 -514.22543 4.5762691 2.5971991 0.45687089 10.674737 -514.22543 0 677100 -514.22544 -514.22544 4.6999992 2.2760627 6.0647326 5.7592024 -514.22544 0 677200 -514.22544 -514.22544 0.22918472 -0.57137225 3.3526201 -2.0936937 -514.22544 0 677300 -514.22544 -514.22544 -0.30168581 0.028770473 -0.14616751 -0.7876604 -514.22544 0 677400 -514.22544 -514.22544 -0.2070755 -0.70470529 0.36300474 -0.27952597 -514.22544 0 677500 -514.22544 -514.22544 -0.099864252 -0.26149459 0.025174293 -0.063272463 -514.22544 0 677600 -514.22544 -514.22544 -0.38802188 -0.43245495 -0.18321853 -0.54839216 -514.22544 0 677690 -514.22544 -514.22544 -0.0016347084 -0.0022182236 -0.0030082898 0.00032238811 -514.22544 0 Loop time of 0.999165 on 1 procs for 871 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 = -514.220546627 -514.225438718 -514.225438718 Force two-norm initial, final = 1.16932 4.16296e-06 Force max component initial, final = 1.07504 2.37884e-06 Final line search alpha, max atom move = 1 2.37884e-06 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84542 | 0.84542 | 0.84542 | 0.0 | 84.61 Neigh | 0.034134 | 0.034134 | 0.034134 | 0.0 | 3.42 Comm | 0.029153 | 0.029153 | 0.029153 | 0.0 | 2.92 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.09 Other | | 0.08936 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 677690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677690 -514.15179 -514.15179 238.98041 -150.58417 -42.431306 909.9567 -514.15179 0 677700 -514.15404 -514.15404 -16.444449 7.786909 -13.988351 -43.131904 -514.15404 0 677800 -514.15432 -514.15432 0.25760162 3.8137318 -1.7012186 -1.3397084 -514.15432 0 677900 -514.15432 -514.15432 -6.6375961 -6.4837971 -4.4261906 -9.0028007 -514.15432 0 678000 -514.15432 -514.15432 0.064944094 0.076072323 -0.081811018 0.20057098 -514.15432 0 678100 -514.15432 -514.15432 -0.0058907113 -0.017669317 -0.017848464 0.017845647 -514.15432 0 678200 -514.15432 -514.15432 -6.566997e-06 -2.5682607e-05 -8.1376808e-06 1.4119297e-05 -514.15432 0 678287 -514.15432 -514.15432 3.7031959e-08 2.2863799e-07 6.4352005e-08 -1.8189412e-07 -514.15432 0 Loop time of 0.691934 on 1 procs for 597 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 = -514.151787024 -514.154319869 -514.154319869 Force two-norm initial, final = 0.789237 1.2522e-09 Force max component initial, final = 0.719578 3.36508e-10 Final line search alpha, max atom move = 1 3.36508e-10 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57665 | 0.57665 | 0.57665 | 0.0 | 83.34 Neigh | 0.032874 | 0.032874 | 0.032874 | 0.0 | 4.75 Comm | 0.020732 | 0.020732 | 0.020732 | 0.0 | 3.00 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.09 Other | | 0.06093 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 678287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678287 -514.09974 -514.09974 185.6159 -18.675313 -5.789964 581.31298 -514.09974 0 678300 -514.10084 -514.10084 -29.711343 -35.016314 7.4084369 -61.526151 -514.10084 0 678400 -514.10092 -514.10092 4.629457 4.3297821 1.7780668 7.7805222 -514.10092 0 678500 -514.10093 -514.10093 1.0453316 0.54520538 0.82472539 1.7660639 -514.10093 0 678600 -514.10093 -514.10093 0.74496583 0.46287673 0.48968882 1.2823319 -514.10093 0 678700 -514.10093 -514.10093 -0.051292678 -0.12331802 -0.053421768 0.022861754 -514.10093 0 678800 -514.10093 -514.10093 -0.028583779 -0.034098768 -0.041817561 -0.0098350072 -514.10093 0 678900 -514.10093 -514.10093 -0.00085186457 -0.00019495473 -0.0035876137 0.0012269747 -514.10093 0 679000 -514.10093 -514.10093 7.8154733e-08 5.7598308e-05 -5.9861967e-05 2.4981235e-06 -514.10093 0 679085 -514.10093 -514.10093 -3.3761339e-08 -1.9567041e-08 -3.9434328e-08 -4.2282647e-08 -514.10093 0 Loop time of 0.875804 on 1 procs for 798 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 = -514.099737681 -514.100925895 -514.100925895 Force two-norm initial, final = 0.506557 7.51587e-11 Force max component initial, final = 0.459761 3.34423e-11 Final line search alpha, max atom move = 1 3.34423e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74822 | 0.74822 | 0.74822 | 0.0 | 85.43 Neigh | 0.023052 | 0.023052 | 0.023052 | 0.0 | 2.63 Comm | 0.025509 | 0.025509 | 0.025509 | 0.0 | 2.91 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.09 Other | | 0.07808 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 679085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679085 -514.06603 -514.06603 156.50767 68.365241 21.366715 379.79106 -514.06603 0 679100 -514.06652 -514.06652 2.8974835 3.1085774 9.6595614 -4.0756882 -514.06652 0 679200 -514.06655 -514.06655 0.69565688 -0.99081702 8.3485135 -5.2707258 -514.06655 0 679300 -514.06655 -514.06655 -1.0014694 -1.5154209 -0.86198541 -0.62700188 -514.06655 0 679400 -514.06655 -514.06655 8.5739465e-05 0.0017792744 0.13325827 -0.13478032 -514.06655 0 679500 -514.06655 -514.06655 0.015404007 0.076439265 -0.11106023 0.080832989 -514.06655 0 679600 -514.06655 -514.06655 0.00014216628 0.0015274844 0.00053348812 -0.0016344736 -514.06655 0 679700 -514.06655 -514.06655 3.5760294e-07 7.5273053e-07 3.9978752e-07 -7.9709239e-08 -514.06655 0 679734 -514.06655 -514.06655 -1.9088851e-07 -1.0959898e-06 1.7473115e-08 5.058512e-07 -514.06655 0 Loop time of 0.72404 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 = -514.066030927 -514.066551299 -514.066551299 Force two-norm initial, final = 0.336177 1.72166e-09 Force max component initial, final = 0.300412 8.66969e-10 Final line search alpha, max atom move = 1 8.66969e-10 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6168 | 0.6168 | 0.6168 | 0.0 | 85.19 Neigh | 0.020653 | 0.020653 | 0.020653 | 0.0 | 2.85 Comm | 0.021163 | 0.021163 | 0.021163 | 0.0 | 2.92 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.09 Other | | 0.06461 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 679734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679734 -514.05324 -514.05324 81.238211 49.842292 16.298147 177.57419 -514.05324 0 679800 -514.05335 -514.05335 4.4284127 6.3449834 6.5365957 0.40365888 -514.05335 0 679900 -514.05335 -514.05335 -1.4017412 -1.0727188 -2.2713812 -0.86112374 -514.05335 0 680000 -514.05335 -514.05335 -0.00652737 -0.039974253 -0.017027791 0.037419934 -514.05335 0 680023 -514.05335 -514.05335 0.023677184 0.045034792 0.036130697 -0.010133936 -514.05335 0 Loop time of 0.336141 on 1 procs for 289 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 = -514.053236484 -514.05335445 -514.05335445 Force two-norm initial, final = 0.160865 4.88224e-05 Force max component initial, final = 0.140473 3.56265e-05 Final line search alpha, max atom move = 1 3.56265e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28867 | 0.28867 | 0.28867 | 0.0 | 85.88 Neigh | 0.0066588 | 0.0066588 | 0.0066588 | 0.0 | 1.98 Comm | 0.0096385 | 0.0096385 | 0.0096385 | 0.0 | 2.87 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.10 Other | | 0.03077 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 680023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680023 -514.06233 -514.06233 -14.271224 -6.6983549 -1.5664837 -34.548834 -514.06233 0 680100 -514.0624 -514.0624 0.25338044 -0.83309213 0.6029342 0.99029925 -514.0624 0 680200 -514.0624 -514.0624 0.18681054 0.34956977 0.11200782 0.098854024 -514.0624 0 680300 -514.0624 -514.0624 0.0011095216 0.0010714078 0.00098160797 0.001275549 -514.0624 0 680400 -514.0624 -514.0624 1.7558456e-07 -2.3946049e-05 1.2141577e-05 1.2331226e-05 -514.0624 0 680496 -514.0624 -514.0624 -2.2644612e-08 -3.0119305e-08 8.6579138e-10 -3.8680324e-08 -514.0624 0 Loop time of 0.500301 on 1 procs for 473 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 = -514.062334334 -514.062403915 -514.062403915 Force two-norm initial, final = 0.0616943 5.31504e-11 Force max component initial, final = 0.0273318 3.05999e-11 Final line search alpha, max atom move = 1 3.05999e-11 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43683 | 0.43683 | 0.43683 | 0.0 | 87.31 Neigh | 0.0035462 | 0.0035462 | 0.0035462 | 0.0 | 0.71 Comm | 0.01412 | 0.01412 | 0.01412 | 0.0 | 2.82 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.09 Other | | 0.04528 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 680496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680496 -514.09277 -514.09277 -119.73195 -68.234982 -10.340596 -280.62028 -514.09277 0 680500 -514.09311 -514.09311 -195.09469 -85.04376 -243.25613 -256.98417 -514.09311 0 680600 -514.09319 -514.09319 -0.49811028 -1.4186111 2.1550642 -2.2307839 -514.09319 0 680700 -514.09319 -514.09319 -0.031288914 -0.10768241 0.15485094 -0.14103527 -514.09319 0 680800 -514.09319 -514.09319 -0.05807478 -0.12660173 -0.026785829 -0.020836777 -514.09319 0 680900 -514.09319 -514.09319 0.0001832245 -0.0013810874 -0.0023444054 0.0042751663 -514.09319 0 681000 -514.09319 -514.09319 -3.2440243e-08 -1.0962762e-07 -9.6133607e-08 1.084405e-07 -514.09319 0 681073 -514.09319 -514.09319 2.0551866e-08 5.0103549e-08 -8.4296226e-09 1.9981671e-08 -514.09319 0 Loop time of 0.645206 on 1 procs for 577 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 = -514.092771075 -514.093190541 -514.093190541 Force two-norm initial, final = 0.260364 4.35834e-11 Force max component initial, final = 0.221998 3.96349e-11 Final line search alpha, max atom move = 1 3.96349e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55219 | 0.55219 | 0.55219 | 0.0 | 85.58 Neigh | 0.015973 | 0.015973 | 0.015973 | 0.0 | 2.48 Comm | 0.018537 | 0.018537 | 0.018537 | 0.0 | 2.87 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.09 Other | | 0.05782 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 681073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681073 -514.14283 -514.14283 -186.08162 -37.640888 11.630421 -532.2344 -514.14283 0 681100 -514.14387 -514.14387 39.090261 17.082989 35.465626 64.722169 -514.14387 0 681200 -514.14392 -514.14392 -3.934134 -10.48524 -2.8550586 1.537897 -514.14392 0 681300 -514.14392 -514.14392 0.011168458 0.45975404 0.41558829 -0.84183696 -514.14392 0 681400 -514.14392 -514.14392 -0.022114726 -0.031603267 -0.00015386601 -0.034587044 -514.14392 0 681500 -514.14392 -514.14392 -0.0016087961 -0.0039839551 -0.0091804113 0.0083379779 -514.14392 0 681600 -514.14392 -514.14392 9.6272231e-07 5.7480219e-06 -1.7328757e-06 -1.1269793e-06 -514.14392 0 681700 -514.14392 -514.14392 -7.9942709e-08 -2.1606496e-07 -2.1644723e-07 1.9268406e-07 -514.14392 0 681779 -514.14392 -514.14392 -1.8410789e-09 2.1654155e-09 3.4369937e-09 -1.1125646e-08 -514.14392 0 Loop time of 0.81875 on 1 procs for 706 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 = -514.142825202 -514.143919083 -514.143919083 Force two-norm initial, final = 0.46467 1.8154e-11 Force max component initial, final = 0.421015 8.80045e-12 Final line search alpha, max atom move = 1 8.80045e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68263 | 0.68263 | 0.68263 | 0.0 | 83.37 Neigh | 0.040353 | 0.040353 | 0.040353 | 0.0 | 4.93 Comm | 0.024057 | 0.024057 | 0.024057 | 0.0 | 2.94 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.09 Other | | 0.07084 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 Neighbor list builds = 84 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 : 681779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681779 -514.21044 -514.21044 -224.28758 90.208182 55.191203 -818.26211 -514.21044 0 681800 -514.21255 -514.21255 12.964667 6.0660737 1.9770217 30.850907 -514.21255 0 681900 -514.21271 -514.21271 -4.2264149 -8.7836042 4.4364616 -8.332102 -514.21271 0 682000 -514.21271 -514.21271 1.1285082 1.6258695 1.5717142 0.18794096 -514.21271 0 682100 -514.21272 -514.21272 0.57221641 1.5374426 -0.24841282 0.4276194 -514.21272 0 682200 -514.21272 -514.21272 -0.0080997342 -0.043393577 0.0076943165 0.011400058 -514.21272 0 682276 -514.21272 -514.21272 -0.0013570835 -0.0046150337 -0.00065292724 0.0011967104 -514.21272 0 Loop time of 0.597766 on 1 procs for 497 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 = -514.210441861 -514.21271544 -514.21271544 Force two-norm initial, final = 0.704906 7.53107e-06 Force max component initial, final = 0.647191 3.64953e-06 Final line search alpha, max atom move = 1 3.64953e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48923 | 0.48923 | 0.48923 | 0.0 | 81.84 Neigh | 0.038906 | 0.038906 | 0.038906 | 0.0 | 6.51 Comm | 0.018029 | 0.018029 | 0.018029 | 0.0 | 3.02 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.09 Other | | 0.05096 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 682276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682276 -514.29628 -514.29628 -290.05464 239.47724 77.951271 -1187.5924 -514.29628 0 682300 -514.30028 -514.30028 -47.533333 57.548538 -36.789295 -163.35924 -514.30028 0 682400 -514.30063 -514.30063 -7.0177932 14.492986 -29.240071 -6.3062952 -514.30063 0 682500 -514.30064 -514.30064 -3.2192846 -6.8999486 2.0390641 -4.7969692 -514.30064 0 682600 -514.30064 -514.30064 0.51221147 -0.64542556 1.9215584 0.26050154 -514.30064 0 682700 -514.30064 -514.30064 0.83145631 1.5792402 0.27981077 0.63531793 -514.30064 0 682800 -514.30064 -514.30064 0.23911693 -0.14980669 0.46003496 0.40712254 -514.30064 0 682900 -514.30064 -514.30064 0.40391031 0.69673495 0.031024731 0.48397125 -514.30064 0 683000 -514.30064 -514.30064 0.0088532494 -0.161367 0.26912977 -0.081203025 -514.30064 0 683100 -514.30064 -514.30064 -8.0933598e-05 0.00074864371 -0.00052365419 -0.00046779032 -514.30064 0 683200 -514.30064 -514.30064 -1.7411853e-05 1.1357987e-05 -9.6570378e-06 -5.3936507e-05 -514.30064 0 683300 -514.30064 -514.30064 -2.1611176e-07 -1.474432e-07 -2.9858964e-07 -2.0230244e-07 -514.30064 0 683393 -514.30064 -514.30064 -1.9586341e-08 -7.7267884e-08 6.197048e-09 1.2311814e-08 -514.30064 0 Loop time of 1.27291 on 1 procs for 1117 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 = -514.296279645 -514.300638977 -514.300638977 Force two-norm initial, final = 1.02212 6.69545e-11 Force max component initial, final = 0.939153 6.10855e-11 Final line search alpha, max atom move = 1 6.10855e-11 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0738 | 1.0738 | 1.0738 | 0.0 | 84.36 Neigh | 0.048467 | 0.048467 | 0.048467 | 0.0 | 3.81 Comm | 0.037426 | 0.037426 | 0.037426 | 0.0 | 2.94 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.02 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.09 Other | | 0.1119 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 683393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683393 -514.40467 -514.40467 -330.05465 446.87386 88.200252 -1525.2381 -514.40467 0 683400 -514.40965 -514.40965 51.348277 -88.340545 42.262459 200.12292 -514.40965 0 683500 -514.4113 -514.4113 18.986567 -11.874507 27.195551 41.638658 -514.4113 0 683600 -514.41136 -514.41136 -4.9140686 -12.403988 3.6502233 -5.9884406 -514.41136 0 683700 -514.41136 -514.41136 1.2556585 1.085962 1.1964544 1.4845591 -514.41136 0 683800 -514.41136 -514.41136 -0.097287035 -0.58168439 0.64390821 -0.35408493 -514.41136 0 683900 -514.41136 -514.41136 -0.19860459 -0.15166705 -0.66852916 0.22438244 -514.41136 0 684000 -514.41136 -514.41136 -0.025985323 0.020972865 -0.028193133 -0.070735702 -514.41136 0 684100 -514.41136 -514.41136 -0.0022386619 -0.054324129 0.042824335 0.0047838083 -514.41136 0 684200 -514.41136 -514.41136 -3.1156408e-06 8.1319789e-06 1.685119e-05 -3.4330092e-05 -514.41136 0 684300 -514.41136 -514.41136 -2.7421474e-08 -3.5764406e-08 -4.227795e-08 -4.2220654e-09 -514.41136 0 684323 -514.41136 -514.41136 2.2573112e-08 2.8824814e-08 1.5692789e-08 2.3201734e-08 -514.41136 0 Loop time of 1.11511 on 1 procs for 930 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 = -514.404672314 -514.411358785 -514.411358785 Force two-norm initial, final = 1.32779 4.10543e-11 Force max component initial, final = 1.20589 2.27798e-11 Final line search alpha, max atom move = 1 2.27798e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92097 | 0.92097 | 0.92097 | 0.0 | 82.59 Neigh | 0.062264 | 0.062264 | 0.062264 | 0.0 | 5.58 Comm | 0.033454 | 0.033454 | 0.033454 | 0.0 | 3.00 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.08 Other | | 0.09726 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 684323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684323 -514.53912 -514.53912 -369.34602 643.69123 75.421479 -1827.1508 -514.53912 0 684400 -514.54829 -514.54829 -15.746712 36.546649 -12.566884 -71.2199 -514.54829 0 684500 -514.54841 -514.54841 -12.15961 -7.6714249 -17.062067 -11.745337 -514.54841 0 684600 -514.54842 -514.54842 0.8817806 0.40839773 2.9332293 -0.69628525 -514.54842 0 684700 -514.54842 -514.54842 0.17529746 0.52236632 0.55209841 -0.54857234 -514.54842 0 684800 -514.54842 -514.54842 -0.00076075399 0.0026161936 -0.0045312636 -0.00036719196 -514.54842 0 684900 -514.54842 -514.54842 -6.3561515e-05 -1.3493055e-05 -0.00011106148 -6.613001e-05 -514.54842 0 685000 -514.54842 -514.54842 -1.9641443e-08 -6.0430294e-09 -4.8393632e-09 -4.8041937e-08 -514.54842 0 685035 -514.54842 -514.54842 3.5500475e-08 3.3503673e-08 3.6367262e-08 3.6630489e-08 -514.54842 0 Loop time of 0.863283 on 1 procs for 712 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 = -514.539116693 -514.548419566 -514.548419566 Force two-norm initial, final = 1.60859 6.64418e-11 Force max component initial, final = 1.44419 2.89579e-11 Final line search alpha, max atom move = 1 2.89579e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69161 | 0.69161 | 0.69161 | 0.0 | 80.11 Neigh | 0.070051 | 0.070051 | 0.070051 | 0.0 | 8.11 Comm | 0.026984 | 0.026984 | 0.026984 | 0.0 | 3.13 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.08 Other | | 0.07374 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4405 ave 4405 max 4405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 132 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 : 685035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685035 -514.70114 -514.70114 -442.12854 704.05458 61.879532 -2092.3197 -514.70114 0 685100 -514.71257 -514.71257 -132.68354 -59.604066 -175.46917 -162.97738 -514.71257 0 685200 -514.71284 -514.71284 12.561339 3.7851927 1.7454119 32.153411 -514.71284 0 685300 -514.71287 -514.71287 -2.7982331 -3.834585 -3.9938318 -0.56628263 -514.71287 0 685400 -514.71287 -514.71287 -0.078032319 0.16806514 4.5986936 -5.0008557 -514.71287 0 685500 -514.71287 -514.71287 0.05151776 0.080985076 0.054925573 0.018642631 -514.71287 0 685600 -514.71287 -514.71287 0.00099370697 0.0079324868 0.0038747224 -0.0088260883 -514.71287 0 685700 -514.71287 -514.71287 -4.3325025e-06 -7.3798797e-06 2.1628654e-06 -7.7804932e-06 -514.71287 0 685781 -514.71287 -514.71287 5.2857971e-08 7.261892e-07 1.2337736e-07 -6.9099264e-07 -514.71287 0 Loop time of 0.987454 on 1 procs for 746 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 = -514.701135981 -514.712874176 -514.712874176 Force two-norm initial, final = 1.8302 9.09089e-10 Force max component initial, final = 1.65326 5.73433e-10 Final line search alpha, max atom move = 1 5.73433e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71987 | 0.71987 | 0.71987 | 0.0 | 72.90 Neigh | 0.15629 | 0.15629 | 0.15629 | 0.0 | 15.83 Comm | 0.034072 | 0.034072 | 0.034072 | 0.0 | 3.45 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.08 Other | | 0.07624 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 302 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685781 -514.8862 -514.8862 -501.0837 614.15502 96.150122 -2213.5562 -514.8862 0 685800 -514.89806 -514.89806 52.8582 160.62543 41.720476 -43.771306 -514.89806 0 685900 -514.89915 -514.89915 0.83907764 36.688531 -68.402909 34.231611 -514.89915 0 686000 -514.89917 -514.89917 1.0219746 3.1056761 3.1237095 -3.1634618 -514.89917 0 686100 -514.89917 -514.89917 0.52587539 1.3481957 -0.55875838 0.78818882 -514.89917 0 686200 -514.89917 -514.89917 0.26883367 0.10648068 0.25808641 0.44193391 -514.89917 0 686300 -514.89917 -514.89917 0.026404651 0.025975134 -0.0028998454 0.056138666 -514.89917 0 686400 -514.89917 -514.89917 0.017973878 0.012958036 0.0062616354 0.034701963 -514.89917 0 686500 -514.89917 -514.89917 0.0011491702 0.0095950961 -0.0018128842 -0.0043347011 -514.89917 0 686505 -514.89917 -514.89917 -0.0039776778 -0.0023698462 -0.00550216 -0.0040610273 -514.89917 0 Loop time of 0.878021 on 1 procs for 724 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 = -514.886199666 -514.899171483 -514.899171483 Force two-norm initial, final = 1.91068 5.74524e-06 Force max component initial, final = 1.74847 4.34505e-06 Final line search alpha, max atom move = 1 4.34505e-06 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71734 | 0.71734 | 0.71734 | 0.0 | 81.70 Neigh | 0.057695 | 0.057695 | 0.057695 | 0.0 | 6.57 Comm | 0.026577 | 0.026577 | 0.026577 | 0.0 | 3.03 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.09 Other | | 0.0755 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 108 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 : 686505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686505 -515.08343 -515.08343 -554.70564 395.35759 171.21715 -2230.6917 -515.08343 0 686600 -515.09664 -515.09664 -20.935053 -24.424462 -12.39865 -25.982047 -515.09664 0 686700 -515.09668 -515.09668 0.49160315 -0.42693794 1.0438827 0.85786473 -515.09668 0 686800 -515.09668 -515.09668 -0.5901464 -6.1058422 0.93444873 3.4009543 -515.09668 0 686900 -515.09669 -515.09669 -0.00419593 -1.1468435 1.079848 0.054407728 -515.09669 0 687000 -515.09669 -515.09669 -0.14967998 -0.07165503 -0.1864499 -0.190935 -515.09669 0 687100 -515.09669 -515.09669 0.0083240321 0.00012758929 0.011658793 0.013185714 -515.09669 0 687200 -515.09669 -515.09669 -8.4742241e-06 -7.0180587e-06 1.9759236e-05 -3.816385e-05 -515.09669 0 687300 -515.09669 -515.09669 -2.585874e-08 6.8786581e-08 -2.1774495e-07 7.138215e-08 -515.09669 0 687315 -515.09669 -515.09669 3.3504953e-08 2.2812632e-07 -5.6522636e-08 -7.1088828e-08 -515.09669 0 Loop time of 0.923183 on 1 procs for 810 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 = -515.083430529 -515.096685241 -515.096685241 Force two-norm initial, final = 1.89592 1.99537e-10 Force max component initial, final = 1.76144 1.80036e-10 Final line search alpha, max atom move = 1 1.80036e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77556 | 0.77556 | 0.77556 | 0.0 | 84.01 Neigh | 0.038353 | 0.038353 | 0.038353 | 0.0 | 4.15 Comm | 0.027086 | 0.027086 | 0.027086 | 0.0 | 2.93 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.09 Other | | 0.08121 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 687315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687315 -515.2807 -515.2807 -594.39931 115.12441 249.3731 -2147.6954 -515.2807 0 687400 -515.2935 -515.2935 -111.49092 -152.04231 -61.742403 -120.68804 -515.2935 0 687500 -515.29358 -515.29358 8.5033103 0.1535966 1.8385828 23.517751 -515.29358 0 687600 -515.29359 -515.29359 -2.1830708 -6.583988 -7.4681903 7.5029659 -515.29359 0 687700 -515.2936 -515.2936 -0.10530953 -0.28276216 0.071096041 -0.10426246 -515.2936 0 687800 -515.2936 -515.2936 0.036441577 0.024616154 0.091254263 -0.0065456867 -515.2936 0 687900 -515.2936 -515.2936 0.00047730799 -0.0011536907 -0.00053364679 0.0031192615 -515.2936 0 688000 -515.2936 -515.2936 0.00019206018 0.00032884048 -2.8307929e-05 0.00027564799 -515.2936 0 688100 -515.2936 -515.2936 -9.8391085e-08 -1.0853925e-07 -5.7034594e-08 -1.2959941e-07 -515.2936 0 688155 -515.2936 -515.2936 1.0921613e-08 1.8714528e-08 2.4289909e-10 1.3807413e-08 -515.2936 0 Loop time of 1.0986 on 1 procs for 840 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 = -515.280700839 -515.293597332 -515.293597332 Force two-norm initial, final = 1.81656 2.21405e-11 Force max component initial, final = 1.69539 1.47664e-11 Final line search alpha, max atom move = 1 1.47664e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83519 | 0.83519 | 0.83519 | 0.0 | 76.02 Neigh | 0.13816 | 0.13816 | 0.13816 | 0.0 | 12.58 Comm | 0.036197 | 0.036197 | 0.036197 | 0.0 | 3.29 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.08 Other | | 0.08797 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 260 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688155 -515.46645 -515.46645 -609.75496 -147.94347 314.12198 -1995.4434 -515.46645 0 688200 -515.47807 -515.47807 221.92501 294.15604 54.693399 316.92558 -515.47807 0 688300 -515.47837 -515.47837 -18.881717 8.9246053 -42.091 -23.478756 -515.47837 0 688400 -515.47838 -515.47838 0.95215697 -0.81499076 0.74054634 2.9309153 -515.47838 0 688500 -515.47838 -515.47838 -0.87131632 -1.9527527 -0.56226177 -0.09893454 -515.47838 0 688600 -515.47838 -515.47838 -0.17093495 -0.26164203 0.0044184365 -0.25558126 -515.47838 0 688700 -515.47838 -515.47838 -0.029357287 -0.052882369 0.038371874 -0.073561365 -515.47838 0 688800 -515.47838 -515.47838 -0.028655748 0.045469099 -0.078653183 -0.05278316 -515.47838 0 688820 -515.47838 -515.47838 -0.015522708 -0.022478205 -0.00074421319 -0.023345707 -515.47838 0 Loop time of 0.795472 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 = -515.466454361 -515.478380172 -515.478380172 Force two-norm initial, final = 1.70533 3.56363e-05 Force max component initial, final = 1.57474 1.84272e-05 Final line search alpha, max atom move = 1 1.84272e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6565 | 0.6565 | 0.6565 | 0.0 | 82.53 Neigh | 0.045237 | 0.045237 | 0.045237 | 0.0 | 5.69 Comm | 0.023747 | 0.023747 | 0.023747 | 0.0 | 2.99 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.09 Other | | 0.06912 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 Neighbor list builds = 84 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 : 688820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688820 -515.62923 -515.62923 -566.14523 -342.31915 371.57277 -1727.6893 -515.62923 0 688900 -515.63903 -515.63903 -80.464073 -107.37537 -64.070043 -69.946801 -515.63903 0 689000 -515.63912 -515.63912 -11.357975 -2.4586333 -1.4819108 -30.13338 -515.63912 0 689100 -515.63915 -515.63915 -9.9133958 -2.2336543 -1.6137419 -25.892791 -515.63915 0 689200 -515.63916 -515.63916 0.9656506 0.19400405 0.95635667 1.7465911 -515.63916 0 689300 -515.63916 -515.63916 -0.060544636 -0.11179083 0.025407427 -0.095250499 -515.63916 0 689400 -515.63916 -515.63916 -0.061720853 -0.11153629 -0.03088356 -0.042742711 -515.63916 0 689410 -515.63916 -515.63916 -0.12086931 -0.24467233 -0.025074289 -0.092861302 -515.63916 0 Loop time of 0.94402 on 1 procs for 590 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 = -515.629229632 -515.639162396 -515.639162396 Force two-norm initial, final = 1.5197 0.000215349 Force max component initial, final = 1.36306 0.000192989 Final line search alpha, max atom move = 1 0.000192989 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58319 | 0.58319 | 0.58319 | 0.0 | 61.78 Neigh | 0.26061 | 0.26061 | 0.26061 | 0.0 | 27.61 Comm | 0.037025 | 0.037025 | 0.037025 | 0.0 | 3.92 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.07 Other | | 0.06241 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20146 ave 20146 max 20146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20146 Ave neighs/atom = 173.672 Neighbor list builds = 498 Dangerous builds = 442 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689410 -515.75601 -515.75601 -448.10632 -440.90972 439.35187 -1342.7611 -515.75601 0 689500 -515.76296 -515.76296 7.5551012 9.3676201 5.2022238 8.0954597 -515.76296 0 689600 -515.76297 -515.76297 -2.0907941 0.73843764 -3.7700731 -3.2407468 -515.76297 0 689700 -515.76297 -515.76297 -0.091016765 -0.075555332 0.0022927721 -0.19978773 -515.76297 0 689800 -515.76297 -515.76297 -0.80635481 -0.70950532 -1.6203625 -0.089196586 -515.76297 0 689900 -515.76297 -515.76297 -0.0008115273 -0.00023182146 -0.002616461 0.00041370055 -515.76297 0 690000 -515.76297 -515.76297 -2.5155809e-06 -2.0496141e-05 2.4829678e-05 -1.188028e-05 -515.76297 0 690090 -515.76297 -515.76297 -3.3793903e-08 9.2740756e-08 -2.0727959e-07 1.3157124e-08 -515.76297 0 Loop time of 0.780532 on 1 procs for 680 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 = -515.756014767 -515.762974543 -515.762974543 Force two-norm initial, final = 1.25072 1.80985e-10 Force max component initial, final = 1.05912 1.63428e-10 Final line search alpha, max atom move = 1 1.63428e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65877 | 0.65877 | 0.65877 | 0.0 | 84.40 Neigh | 0.029987 | 0.029987 | 0.029987 | 0.0 | 3.84 Comm | 0.022846 | 0.022846 | 0.022846 | 0.0 | 2.93 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.08 Other | | 0.06814 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20162 ave 20162 max 20162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20162 Ave neighs/atom = 173.81 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 : 690090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690090 -515.83409 -515.83409 -192.11078 -425.65736 555.64419 -706.31918 -515.83409 0 690100 -515.83668 -515.83668 -9.0293976 -85.008732 -6.8668285 64.787368 -515.83668 0 690200 -515.83709 -515.83709 -22.305931 -22.559125 -37.473527 -6.8851419 -515.83709 0 690300 -515.83711 -515.83711 -20.148456 -4.710303 -3.538524 -52.196542 -515.83711 0 690400 -515.83712 -515.83712 3.2544957 3.0839713 3.053538 3.6259779 -515.83712 0 690500 -515.83713 -515.83713 -0.37524261 -0.11320025 -0.32067767 -0.69184992 -515.83713 0 690600 -515.83713 -515.83713 -0.093726397 -0.16147812 -0.16503108 0.045330014 -515.83713 0 690700 -515.83713 -515.83713 -0.0432428 0.020971081 -0.097498774 -0.053200706 -515.83713 0 690800 -515.83713 -515.83713 0.0081902053 0.0093461443 0.0076056084 0.0076188632 -515.83713 0 690900 -515.83713 -515.83713 5.5423417e-07 -0.00010770549 -3.9621489e-05 0.00014898968 -515.83713 0 691000 -515.83713 -515.83713 1.4716274e-07 -9.0680317e-07 1.0747804e-06 2.7351097e-07 -515.83713 0 691056 -515.83713 -515.83713 -4.8169601e-09 -2.0182502e-09 -6.7371139e-09 -5.6955162e-09 -515.83713 0 Loop time of 1.20525 on 1 procs for 966 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 = -515.834086364 -515.837127747 -515.837127747 Force two-norm initial, final = 0.838055 9.46195e-12 Force max component initial, final = 0.557014 5.3112e-12 Final line search alpha, max atom move = 1 5.3112e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92613 | 0.92613 | 0.92613 | 0.0 | 76.84 Neigh | 0.14138 | 0.14138 | 0.14138 | 0.0 | 11.73 Comm | 0.039487 | 0.039487 | 0.039487 | 0.0 | 3.28 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.02 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.08 Other | | 0.09702 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20162 ave 20162 max 20162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20162 Ave neighs/atom = 173.81 Neighbor list builds = 270 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691056 -515.85642 -515.85642 133.86432 -390.11757 683.83546 107.87506 -515.85642 0 691100 -515.85714 -515.85714 -4.8941478 -15.557109 -6.1504199 7.0250859 -515.85714 0 691200 -515.85715 -515.85715 3.8140269 7.3540108 0.068782241 4.0192877 -515.85715 0 691300 -515.85715 -515.85715 0.37077411 -0.39663225 2.0209042 -0.51194961 -515.85715 0 691400 -515.85715 -515.85715 -0.0087599749 0.015084944 -0.077221645 0.035856776 -515.85715 0 691500 -515.85715 -515.85715 -1.6464203e-06 -1.8603468e-06 -2.1365257e-06 -9.4238849e-07 -515.85715 0 691558 -515.85715 -515.85715 8.233006e-09 8.3838059e-09 1.2825903e-08 3.489309e-09 -515.85715 0 Loop time of 0.573013 on 1 procs for 502 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 = -515.856418373 -515.857152967 -515.857152967 Force two-norm initial, final = 0.642628 2.23816e-11 Force max component initial, final = 0.539247 1.01118e-11 Final line search alpha, max atom move = 1 1.01118e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47799 | 0.47799 | 0.47799 | 0.0 | 83.42 Neigh | 0.027786 | 0.027786 | 0.027786 | 0.0 | 4.85 Comm | 0.017067 | 0.017067 | 0.017067 | 0.0 | 2.98 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.08 Other | | 0.0496 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 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 : 691558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691558 -515.83133 -515.83133 248.58519 -563.12324 732.18533 576.69349 -515.83133 0 691600 -515.83242 -515.83242 -38.857081 -31.635542 -63.999487 -20.936214 -515.83242 0 691700 -515.83245 -515.83245 -0.92908905 0.46575591 -4.5414392 1.2884162 -515.83245 0 691800 -515.83246 -515.83246 0.079277773 0.080303626 0.24732985 -0.089800155 -515.83246 0 691900 -515.83246 -515.83246 0.0024992603 0.0016911573 0.022642688 -0.016836065 -515.83246 0 692000 -515.83246 -515.83246 -6.775895e-06 6.7962055e-06 8.3280285e-06 -3.5451919e-05 -515.83246 0 692100 -515.83246 -515.83246 -1.2554864e-07 -1.1870553e-07 -1.2181621e-07 -1.3612419e-07 -515.83246 0 692185 -515.83246 -515.83246 3.4557743e-08 6.2901351e-08 5.5677352e-08 -1.4905475e-08 -515.83246 0 Loop time of 0.727956 on 1 procs for 627 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 = -515.831328546 -515.832455428 -515.832455428 Force two-norm initial, final = 0.87477 7.01218e-11 Force max component initial, final = 0.577417 4.96269e-11 Final line search alpha, max atom move = 1 4.96269e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61475 | 0.61475 | 0.61475 | 0.0 | 84.45 Neigh | 0.026919 | 0.026919 | 0.026919 | 0.0 | 3.70 Comm | 0.021224 | 0.021224 | 0.021224 | 0.0 | 2.92 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.10 Other | | 0.06425 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20150 ave 20150 max 20150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20150 Ave neighs/atom = 173.707 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 : 692185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692185 -515.77615 -515.77615 152.25686 -844.04682 690.52706 610.29034 -515.77615 0 692200 -515.77772 -515.77772 -7.9786503 -8.8090633 -30.31503 15.188142 -515.77772 0 692300 -515.77782 -515.77782 1.4252942 2.9690493 1.6411694 -0.33433616 -515.77782 0 692400 -515.77783 -515.77783 -1.5391336 -4.7581838 -0.069300047 0.21008317 -515.77783 0 692500 -515.77783 -515.77783 -0.029503786 -0.023767675 -0.027503323 -0.037240362 -515.77783 0 692600 -515.77783 -515.77783 0.0053673766 0.01986693 0.0059193447 -0.0096841446 -515.77783 0 692700 -515.77783 -515.77783 9.3739084e-08 2.0499771e-06 1.0981671e-06 -2.866927e-06 -515.77783 0 692756 -515.77783 -515.77783 -9.8790387e-08 -1.3532213e-07 -1.5101869e-07 -1.0030339e-08 -515.77783 0 Loop time of 0.65773 on 1 procs for 571 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 = -515.776153265 -515.777825954 -515.777825954 Force two-norm initial, final = 1.00945 1.66304e-10 Force max component initial, final = 0.665703 1.19077e-10 Final line search alpha, max atom move = 1 1.19077e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54786 | 0.54786 | 0.54786 | 0.0 | 83.30 Neigh | 0.033049 | 0.033049 | 0.033049 | 0.0 | 5.02 Comm | 0.019476 | 0.019476 | 0.019476 | 0.0 | 2.96 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.09 Other | | 0.05663 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 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 : 692756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692756 -515.70235 -515.70235 76.50201 -933.64692 613.40305 549.7499 -515.70235 0 692800 -515.70404 -515.70404 5.122665 5.6495819 31.043873 -21.32546 -515.70404 0 692900 -515.70405 -515.70405 2.1066747 -6.9084147 7.3240041 5.9044346 -515.70405 0 693000 -515.70405 -515.70405 0.37456827 -0.27725209 0.62809441 0.77286247 -515.70405 0 693100 -515.70405 -515.70405 0.16208624 -0.0087155807 0.36983253 0.12514178 -515.70405 0 693200 -515.70405 -515.70405 0.0026683196 0.0048762966 0.0090690854 -0.0059404232 -515.70405 0 693283 -515.70405 -515.70405 -0.00013311733 -0.00025997919 0.00021690277 -0.00035627555 -515.70405 0 Loop time of 0.5618 on 1 procs for 527 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 = -515.702354322 -515.704053395 -515.704053395 Force two-norm initial, final = 1.00936 3.89683e-07 Force max component initial, final = 0.736404 2.80973e-07 Final line search alpha, max atom move = 1 2.80973e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48124 | 0.48124 | 0.48124 | 0.0 | 85.66 Neigh | 0.01557 | 0.01557 | 0.01557 | 0.0 | 2.77 Comm | 0.015868 | 0.015868 | 0.015868 | 0.0 | 2.82 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.09 Other | | 0.04852 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20186 ave 20186 max 20186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20186 Ave neighs/atom = 174.017 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 : 693283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693283 -515.61804 -515.61804 153.25306 -680.78663 540.06485 600.48097 -515.61804 0 693300 -515.61977 -515.61977 -94.447633 21.281313 -64.767228 -239.85699 -515.61977 0 693400 -515.61984 -515.61984 -0.19321638 -0.21192763 0.54326453 -0.91098605 -515.61984 0 693500 -515.61984 -515.61984 0.14594348 0.1340525 0.093375165 0.21040277 -515.61984 0 693600 -515.61984 -515.61984 0.14901317 -0.012781238 0.22299584 0.2368249 -515.61984 0 693700 -515.61984 -515.61984 -0.00037912756 -0.00086662967 0.00037725454 -0.00064800754 -515.61984 0 693706 -515.61984 -515.61984 -2.4536325e-06 4.7002398e-06 -1.2705454e-05 6.443172e-07 -515.61984 0 Loop time of 0.472312 on 1 procs for 423 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 = -515.618040451 -515.619837832 -515.619837832 Force two-norm initial, final = 0.869765 8.87632e-08 Force max component initial, final = 0.536965 2.11194e-08 Final line search alpha, max atom move = 1 2.11194e-08 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39942 | 0.39942 | 0.39942 | 0.0 | 84.57 Neigh | 0.017953 | 0.017953 | 0.017953 | 0.0 | 3.80 Comm | 0.013676 | 0.013676 | 0.013676 | 0.0 | 2.90 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.09 Other | | 0.04074 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20350 ave 20350 max 20350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20350 Ave neighs/atom = 175.431 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 : 693706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693706 -515.53108 -515.53108 329.38551 -238.33252 483.43227 743.05679 -515.53108 0 693800 -515.53312 -515.53312 1.2748634 0.33091527 0.88917072 2.6045041 -515.53312 0 693900 -515.53312 -515.53312 0.29052468 -0.19873226 -1.0749206 2.1452269 -515.53312 0 694000 -515.53312 -515.53312 0.017992723 0.018988559 0.015436182 0.019553427 -515.53312 0 694026 -515.53312 -515.53312 0.0037894935 0.017295501 -0.0084568739 0.0025298528 -515.53312 0 Loop time of 0.357816 on 1 procs for 320 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 = -515.531078346 -515.533121173 -515.533121173 Force two-norm initial, final = 0.770224 1.58148e-05 Force max component initial, final = 0.586105 1.36458e-05 Final line search alpha, max atom move = 1 1.36458e-05 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29621 | 0.29621 | 0.29621 | 0.0 | 82.78 Neigh | 0.02002 | 0.02002 | 0.02002 | 0.0 | 5.60 Comm | 0.010726 | 0.010726 | 0.010726 | 0.0 | 3.00 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.09 Other | | 0.03049 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20318 ave 20318 max 20318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20318 Ave neighs/atom = 175.155 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 : 694026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694026 -515.4507 -515.4507 477.88043 154.26653 408.19758 871.17718 -515.4507 0 694100 -515.45278 -515.45278 -8.4295516 -6.374595 -1.9861071 -16.927953 -515.45278 0 694200 -515.4528 -515.4528 3.2042152 5.1663223 -6.681855 11.128178 -515.4528 0 694300 -515.4528 -515.4528 -0.78951887 -1.4006881 -0.29278534 -0.67508312 -515.4528 0 694400 -515.4528 -515.4528 -3.2282938 -6.3362718 -3.885739 0.53712933 -515.4528 0 694500 -515.4528 -515.4528 -0.062877465 -0.072868721 -0.045123421 -0.070640253 -515.4528 0 694600 -515.4528 -515.4528 -0.0008940889 -0.00093344862 -6.9798791e-05 -0.0016790193 -515.4528 0 694674 -515.4528 -515.4528 4.2736173e-05 4.2071331e-05 -0.00027027131 0.0003564085 -515.4528 0 Loop time of 0.763942 on 1 procs for 648 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 = -515.450703817 -515.452800363 -515.452800363 Force two-norm initial, final = 0.808639 3.56451e-07 Force max component initial, final = 0.687258 2.81185e-07 Final line search alpha, max atom move = 1 2.81185e-07 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64258 | 0.64258 | 0.64258 | 0.0 | 84.11 Neigh | 0.030169 | 0.030169 | 0.030169 | 0.0 | 3.95 Comm | 0.022422 | 0.022422 | 0.022422 | 0.0 | 2.94 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.09 Other | | 0.06797 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20294 ave 20294 max 20294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20294 Ave neighs/atom = 174.948 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 : 694674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694674 -515.38639 -515.38639 478.33854 301.10636 284.89267 849.01657 -515.38639 0 694700 -515.38783 -515.38783 15.294108 -1.9843816 -45.899956 93.766662 -515.38783 0 694800 -515.38793 -515.38793 0.94130117 0.90949875 0.61466847 1.2997363 -515.38793 0 694900 -515.38794 -515.38794 0.66626097 2.8857774 1.9514797 -2.8384742 -515.38794 0 695000 -515.38794 -515.38794 0.0094712631 0.084612641 0.1525805 -0.20877935 -515.38794 0 695100 -515.38794 -515.38794 -1.8008854e-05 -9.3629765e-06 -2.5140118e-05 -1.9523469e-05 -515.38794 0 695200 -515.38794 -515.38794 1.8441069e-08 2.0177253e-08 1.0242056e-08 2.49039e-08 -515.38794 0 695228 -515.38794 -515.38794 -2.6781651e-08 -1.6111865e-08 -7.8482927e-08 1.4249839e-08 -515.38794 0 Loop time of 0.647722 on 1 procs for 554 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 = -515.386388305 -515.387935535 -515.387935535 Force two-norm initial, final = 0.771592 6.54523e-11 Force max component initial, final = 0.669928 6.19455e-11 Final line search alpha, max atom move = 1 6.19455e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54147 | 0.54147 | 0.54147 | 0.0 | 83.60 Neigh | 0.027924 | 0.027924 | 0.027924 | 0.0 | 4.31 Comm | 0.019217 | 0.019217 | 0.019217 | 0.0 | 2.97 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.10 Other | | 0.05836 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 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 : 695228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695228 -515.3466 -515.3466 329.80022 219.28915 132.39086 637.72067 -515.3466 0 695300 -515.34729 -515.34729 -5.4056272 -6.6465239 -1.736758 -7.8335997 -515.34729 0 695400 -515.3473 -515.3473 -0.15327994 -0.029254089 0.6650654 -1.0956511 -515.3473 0 695500 -515.3473 -515.3473 -0.25513873 0.23120947 -0.083710587 -0.91291508 -515.3473 0 695600 -515.3473 -515.3473 0.01289425 -0.053128854 0.090128303 0.0016832999 -515.3473 0 695700 -515.3473 -515.3473 0.0005308689 0.0027171193 -0.0034573343 0.0023328218 -515.3473 0 695800 -515.3473 -515.3473 -9.7720947e-06 9.2970206e-05 0.0002051817 -0.00032746819 -515.3473 0 695852 -515.3473 -515.3473 4.5174071e-06 -5.7845654e-06 4.5579852e-05 -2.6243065e-05 -515.3473 0 Loop time of 0.700997 on 1 procs for 624 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 = -515.346596208 -515.347301489 -515.347301489 Force two-norm initial, final = 0.555316 4.21516e-08 Force max component initial, final = 0.503324 3.59823e-08 Final line search alpha, max atom move = 1 3.59823e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59364 | 0.59364 | 0.59364 | 0.0 | 84.68 Neigh | 0.022613 | 0.022613 | 0.022613 | 0.0 | 3.23 Comm | 0.020638 | 0.020638 | 0.020638 | 0.0 | 2.94 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.09 Other | | 0.06334 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 45 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 : 695852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695852 -515.33685 -515.33685 167.64182 130.3631 -17.874566 390.43691 -515.33685 0 695900 -515.33707 -515.33707 22.758985 -0.66191781 27.834881 41.103992 -515.33707 0 696000 -515.33708 -515.33708 -0.55637814 0.35708344 -2.1479152 0.12169738 -515.33708 0 696100 -515.33708 -515.33708 0.0019552543 0.021962741 -0.039945712 0.023848733 -515.33708 0 696200 -515.33708 -515.33708 0.00057698564 -0.00037419729 0.00044476374 0.0016603905 -515.33708 0 696300 -515.33708 -515.33708 -1.8311264e-06 -1.8681321e-06 -1.611537e-06 -2.0137101e-06 -515.33708 0 696383 -515.33708 -515.33708 -5.5490839e-09 -1.1342503e-08 -8.6314975e-09 3.3267491e-09 -515.33708 0 Loop time of 0.594108 on 1 procs for 531 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 = -515.336854829 -515.337081004 -515.337081004 Force two-norm initial, final = 0.329476 2.29808e-11 Force max component initial, final = 0.308207 8.95398e-12 Final line search alpha, max atom move = 1 8.95398e-12 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49978 | 0.49978 | 0.49978 | 0.0 | 84.12 Neigh | 0.022912 | 0.022912 | 0.022912 | 0.0 | 3.86 Comm | 0.017644 | 0.017644 | 0.017644 | 0.0 | 2.97 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.09 Other | | 0.05315 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 696383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696383 -515.35587 -515.35587 -46.394755 -30.660786 -164.02089 55.497411 -515.35587 0 696400 -515.35612 -515.35612 22.743765 -44.967451 45.245232 67.953515 -515.35612 0 696500 -515.35616 -515.35616 20.362601 19.001467 18.646945 23.43939 -515.35616 0 696600 -515.35617 -515.35617 -0.37342605 -0.34081644 -0.42978626 -0.34967544 -515.35617 0 696700 -515.35617 -515.35617 0.25137609 0.2488189 0.01439849 0.49091089 -515.35617 0 696800 -515.35617 -515.35617 -6.4602069e-05 -0.01157408 -0.0064122065 0.017792481 -515.35617 0 696827 -515.35617 -515.35617 -0.0030679885 -0.010027572 0.0027930565 -0.0019694501 -515.35617 0 Loop time of 0.530079 on 1 procs for 444 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 = -515.355870984 -515.35616966 -515.35616966 Force two-norm initial, final = 0.165864 8.42054e-06 Force max component initial, final = 0.129488 7.91621e-06 Final line search alpha, max atom move = 1 7.91621e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42575 | 0.42575 | 0.42575 | 0.0 | 80.32 Neigh | 0.042203 | 0.042203 | 0.042203 | 0.0 | 7.96 Comm | 0.016504 | 0.016504 | 0.016504 | 0.0 | 3.11 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.09 Other | | 0.04504 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 696827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696827 -515.39579 -515.39579 -323.94089 -286.83406 -312.93849 -372.05012 -515.39579 0 696900 -515.3967 -515.3967 -8.1753625 0.51166535 -14.309747 -10.728006 -515.3967 0 697000 -515.39671 -515.39671 -7.3929928 -9.0237623 -10.380545 -2.7746713 -515.39671 0 697100 -515.39672 -515.39672 0.88682514 -3.2024716 2.2076554 3.6552916 -515.39672 0 697200 -515.39672 -515.39672 -0.30862711 -0.054511894 -0.39636676 -0.47500266 -515.39672 0 697300 -515.39672 -515.39672 -0.019846221 -0.019525676 -0.018198599 -0.021814388 -515.39672 0 697400 -515.39672 -515.39672 -0.0011512317 -0.0014892233 0.00054183453 -0.0025063064 -515.39672 0 697500 -515.39672 -515.39672 -1.4480182e-06 -2.8223845e-05 6.6233695e-05 -4.2353905e-05 -515.39672 0 697600 -515.39672 -515.39672 -5.3632835e-08 2.2596651e-07 1.2153431e-07 -5.0839933e-07 -515.39672 0 697655 -515.39672 -515.39672 -1.5063116e-07 -1.6559409e-07 -1.4278784e-07 -1.4351154e-07 -515.39672 0 Loop time of 0.92302 on 1 procs for 828 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 = -515.395793257 -515.396717274 -515.396717274 Force two-norm initial, final = 0.475938 2.0757e-10 Force max component initial, final = 0.293711 1.30716e-10 Final line search alpha, max atom move = 1 1.30716e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7894 | 0.7894 | 0.7894 | 0.0 | 85.52 Neigh | 0.023198 | 0.023198 | 0.023198 | 0.0 | 2.51 Comm | 0.026515 | 0.026515 | 0.026515 | 0.0 | 2.87 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.09 Other | | 0.0829 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20250 ave 20250 max 20250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20250 Ave neighs/atom = 174.569 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 : 697655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697655 -515.449 -515.449 -477.90458 -332.89922 -435.99632 -664.8182 -515.449 0 697700 -515.4507 -515.4507 -4.8530191 -28.383695 22.524678 -8.7000403 -515.4507 0 697800 -515.45078 -515.45078 7.6991632 2.8510444 11.563932 8.682513 -515.45078 0 697900 -515.45078 -515.45078 -0.34030824 -0.24323234 -0.33370309 -0.4439893 -515.45078 0 698000 -515.45078 -515.45078 0.0001497597 -0.27153508 0.17161157 0.10037279 -515.45078 0 698100 -515.45078 -515.45078 0.00011164164 -0.00025190882 0.0002119423 0.00037489145 -515.45078 0 698200 -515.45078 -515.45078 -1.8748346e-06 9.0499454e-07 -1.8107049e-05 1.1577551e-05 -515.45078 0 698300 -515.45078 -515.45078 -1.0777877e-06 -5.8028491e-07 -1.8330267e-06 -8.2005156e-07 -515.45078 0 698361 -515.45078 -515.45078 1.4815138e-08 1.4413822e-08 1.6192517e-08 1.3839076e-08 -515.45078 0 Loop time of 0.804512 on 1 procs for 706 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 = -515.449003913 -515.450781218 -515.450781218 Force two-norm initial, final = 0.716849 3.45137e-11 Force max component initial, final = 0.524742 1.2778e-11 Final line search alpha, max atom move = 1 1.2778e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67483 | 0.67483 | 0.67483 | 0.0 | 83.88 Neigh | 0.03398 | 0.03398 | 0.03398 | 0.0 | 4.22 Comm | 0.023806 | 0.023806 | 0.023806 | 0.0 | 2.96 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.09 Other | | 0.07105 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 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 : 698361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698361 -515.50996 -515.50996 -459.2533 -76.633538 -516.19161 -784.93474 -515.50996 0 698400 -515.51212 -515.51212 -15.980006 1.6154058 -14.047376 -35.508049 -515.51212 0 698500 -515.51218 -515.51218 2.8628389 6.9747274 1.2047592 0.40902997 -515.51218 0 698600 -515.51218 -515.51218 -2.6802571 -3.8110324 -2.2103919 -2.019347 -515.51218 0 698700 -515.51218 -515.51218 0.11702883 0.41814136 0.058035709 -0.1250906 -515.51218 0 698800 -515.51218 -515.51218 0.00070039874 0.0027361062 0.0029219231 -0.0035568331 -515.51218 0 698855 -515.51218 -515.51218 -2.6242868e-05 -6.95017e-05 -2.7041956e-06 -6.5227085e-06 -515.51218 0 Loop time of 0.574817 on 1 procs for 494 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 = -515.509955383 -515.512180794 -515.512180794 Force two-norm initial, final = 0.783846 3.88895e-07 Force max component initial, final = 0.619391 8.03829e-08 Final line search alpha, max atom move = 1 8.03829e-08 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47587 | 0.47587 | 0.47587 | 0.0 | 82.79 Neigh | 0.030617 | 0.030617 | 0.030617 | 0.0 | 5.33 Comm | 0.017228 | 0.017228 | 0.017228 | 0.0 | 3.00 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.09 Other | | 0.05046 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20266 ave 20266 max 20266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20266 Ave neighs/atom = 174.707 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 : 698855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698855 -515.57285 -515.57285 -358.14411 313.14573 -581.26396 -806.31412 -515.57285 0 698900 -515.57509 -515.57509 11.589502 29.173637 10.128826 -4.533956 -515.57509 0 699000 -515.57519 -515.57519 -1.8164296 4.2718035 -0.9675369 -8.7535553 -515.57519 0 699100 -515.57519 -515.57519 -0.84311647 -0.13560739 -2.3289197 -0.064822327 -515.57519 0 699200 -515.57519 -515.57519 -0.17357889 0.059297695 0.35911221 -0.93914657 -515.57519 0 699300 -515.57519 -515.57519 0.090340365 -0.040975766 0.1742222 0.13777466 -515.57519 0 699400 -515.57519 -515.57519 0.0009011298 0.0023899745 0.0054959382 -0.0051825233 -515.57519 0 699500 -515.57519 -515.57519 -0.00077135586 -0.0010326583 -0.00091287956 -0.00036852975 -515.57519 0 699600 -515.57519 -515.57519 -0.00019969562 -0.00019098555 -0.00020883938 -0.00019926192 -515.57519 0 699673 -515.57519 -515.57519 1.3827581e-08 8.0614752e-09 2.2222268e-08 1.1199001e-08 -515.57519 0 Loop time of 0.966782 on 1 procs for 818 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 = -515.57285203 -515.575191894 -515.575191894 Force two-norm initial, final = 0.857705 2.57276e-11 Force max component initial, final = 0.636099 1.75304e-11 Final line search alpha, max atom move = 1 1.75304e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80266 | 0.80266 | 0.80266 | 0.0 | 83.02 Neigh | 0.047199 | 0.047199 | 0.047199 | 0.0 | 4.88 Comm | 0.029145 | 0.029145 | 0.029145 | 0.0 | 3.01 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.09 Other | | 0.08675 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 699673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699673 -515.63161 -515.63161 -274.25486 611.14161 -650.63172 -783.27447 -515.63161 0 699700 -515.63376 -515.63376 -154.47153 -247.36609 -64.73356 -151.31493 -515.63376 0 699800 -515.63393 -515.63393 -10.482535 -8.1732292 -7.1734751 -16.1009 -515.63393 0 699900 -515.63393 -515.63393 4.2754651 3.524489 6.5115508 2.7903556 -515.63393 0 700000 -515.63393 -515.63393 0.17534311 -0.87443798 -0.49305318 1.8935205 -515.63393 0 700100 -515.63393 -515.63393 -0.010946053 0.36367608 0.078312815 -0.47482705 -515.63393 0 700200 -515.63393 -515.63393 0.0023206123 0.077018967 0.018656119 -0.088713248 -515.63393 0 700285 -515.63393 -515.63393 -0.00026075369 -0.003516217 -0.0010767688 0.0038107247 -515.63393 0 Loop time of 0.728374 on 1 procs for 612 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 = -515.631609957 -515.633934177 -515.633934177 Force two-norm initial, final = 0.964651 4.29016e-06 Force max component initial, final = 0.617793 3.00588e-06 Final line search alpha, max atom move = 1 3.00588e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60431 | 0.60431 | 0.60431 | 0.0 | 82.97 Neigh | 0.036593 | 0.036593 | 0.036593 | 0.0 | 5.02 Comm | 0.021984 | 0.021984 | 0.021984 | 0.0 | 3.02 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.09 Other | | 0.06469 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 700285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700285 -515.67904 -515.67904 -256.5434 673.18004 -711.97776 -730.83249 -515.67904 0 700300 -515.68091 -515.68091 11.460979 241.11707 33.91324 -240.64737 -515.68091 0 700400 -515.6812 -515.6812 1.7702975 1.8883646 1.2200439 2.2024839 -515.6812 0 700500 -515.6812 -515.6812 1.0537201 1.5046997 0.76250549 0.89395503 -515.6812 0 700600 -515.6812 -515.6812 0.013440747 0.019422064 -0.014692832 0.035593009 -515.6812 0 700700 -515.6812 -515.6812 0.0011712594 0.0009801258 0.0013633604 0.0011702921 -515.6812 0 700800 -515.6812 -515.6812 2.2757359e-06 1.060632e-06 1.3054283e-05 -7.2877073e-06 -515.6812 0 700900 -515.6812 -515.6812 7.157214e-11 3.7960872e-10 4.6076271e-09 -4.7725194e-09 -515.6812 0 700946 -515.6812 -515.6812 -3.2335503e-08 1.0325044e-07 -1.6215928e-07 -3.809767e-08 -515.6812 0 Loop time of 0.718002 on 1 procs for 661 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 = -515.679044543 -515.681197185 -515.681197185 Force two-norm initial, final = 0.986755 1.57246e-10 Force max component initial, final = 0.576327 1.2789e-10 Final line search alpha, max atom move = 1 1.2789e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60925 | 0.60925 | 0.60925 | 0.0 | 84.85 Neigh | 0.023406 | 0.023406 | 0.023406 | 0.0 | 3.26 Comm | 0.021001 | 0.021001 | 0.021001 | 0.0 | 2.92 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.09 Other | | 0.06352 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 700946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700946 -515.70509 -515.70509 -240.51977 561.64867 -725.51907 -557.68892 -515.70509 0 701000 -515.70642 -515.70642 66.374093 49.523436 57.447502 92.15134 -515.70642 0 701100 -515.70647 -515.70647 -7.0162036 0.75828702 -4.6596238 -17.147274 -515.70647 0 701200 -515.70647 -515.70647 -3.466616 -2.5249807 4.2886274 -12.163495 -515.70647 0 701300 -515.70647 -515.70647 0.65316296 0.52574564 0.79172553 0.6420177 -515.70647 0 701400 -515.70647 -515.70647 0.30732911 -0.14260686 0.49523803 0.56935617 -515.70647 0 701500 -515.70647 -515.70647 0.73922428 0.8095185 -0.35330065 1.761455 -515.70647 0 701600 -515.70647 -515.70647 0.43188223 0.50557562 0.72632122 0.063749861 -515.70647 0 701700 -515.70647 -515.70647 -0.51287683 -1.4063598 0.5431866 -0.67545729 -515.70647 0 701800 -515.70647 -515.70647 0.16382742 0.12022381 0.34044298 0.030815472 -515.70647 0 701900 -515.70647 -515.70647 -0.00049090306 -0.0090454595 0.00090829994 0.0066644503 -515.70647 0 702000 -515.70647 -515.70647 0.00047497223 -0.0018604471 -0.0042888331 0.0075741969 -515.70647 0 702100 -515.70647 -515.70647 -1.2651741e-08 -4.3123101e-08 -9.9655526e-08 1.048234e-07 -515.70647 0 702148 -515.70647 -515.70647 -1.90089e-10 6.8597288e-09 -1.1391232e-08 3.9612364e-09 -515.70647 0 Loop time of 1.37348 on 1 procs for 1202 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 = -515.705087206 -515.70647465 -515.70647465 Force two-norm initial, final = 0.862145 1.69734e-11 Force max component initial, final = 0.572033 8.98263e-12 Final line search alpha, max atom move = 1 8.98263e-12 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1716 | 1.1716 | 1.1716 | 0.0 | 85.30 Neigh | 0.035645 | 0.035645 | 0.035645 | 0.0 | 2.60 Comm | 0.039877 | 0.039877 | 0.039877 | 0.0 | 2.90 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.02 Modify | 0.0011854 | 0.0011854 | 0.0011854 | 0.0 | 0.09 Other | | 0.1249 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 Neighbor list builds = 73 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 : 702148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702148 -515.6933 -515.6933 0.89546634 576.92531 -666.78962 92.550709 -515.6933 0 702200 -515.69448 -515.69448 -8.2274866 5.0599684 -11.129718 -18.61271 -515.69448 0 702300 -515.69456 -515.69456 -3.6838551 -5.4915946 -6.9314486 1.3714781 -515.69456 0 702400 -515.69457 -515.69457 0.41851085 0.40887666 0.43213323 0.41452267 -515.69457 0 702500 -515.69457 -515.69457 -0.054093961 -0.11621445 -0.01599381 -0.030073622 -515.69457 0 702600 -515.69457 -515.69457 0.00068975305 -0.0034389831 0.00040297911 0.0051052631 -515.69457 0 702700 -515.69457 -515.69457 9.4391165e-05 7.8535859e-05 9.3118852e-05 0.00011151878 -515.69457 0 702800 -515.69457 -515.69457 7.7198708e-08 -7.8413871e-07 -4.0537181e-07 1.4211067e-06 -515.69457 0 702876 -515.69457 -515.69457 3.7683299e-09 2.9322858e-08 -4.6067177e-08 2.8049309e-08 -515.69457 0 Loop time of 0.837403 on 1 procs for 728 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 = -515.693302125 -515.694571019 -515.694571019 Force two-norm initial, final = 0.71769 5.72902e-11 Force max component initial, final = 0.525642 3.63266e-11 Final line search alpha, max atom move = 1 3.63266e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7026 | 0.7026 | 0.7026 | 0.0 | 83.90 Neigh | 0.033736 | 0.033736 | 0.033736 | 0.0 | 4.03 Comm | 0.024873 | 0.024873 | 0.024873 | 0.0 | 2.97 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.08 Other | | 0.07535 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 702876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702876 -515.63119 -515.63119 461.41951 754.34637 -523.40605 1153.3182 -515.63119 0 702900 -515.63545 -515.63545 11.750826 2.8321205 26.827274 5.5930818 -515.63545 0 703000 -515.63594 -515.63594 5.5667699 -12.60452 3.0444306 26.260399 -515.63594 0 703100 -515.63596 -515.63596 -0.69831203 -0.38902873 -0.96625319 -0.73965417 -515.63596 0 703200 -515.63596 -515.63596 0.020368411 0.091449941 0.36522207 -0.39556678 -515.63596 0 703300 -515.63596 -515.63596 -0.0029292895 -0.0031694132 -0.0028226258 -0.0027958296 -515.63596 0 703310 -515.63596 -515.63596 0.00086611025 -0.0027770112 -0.0052659632 0.010641305 -515.63596 0 Loop time of 0.550376 on 1 procs for 434 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 = -515.631193157 -515.63595775 -515.63595775 Force two-norm initial, final = 1.21403 9.84904e-06 Force max component initial, final = 0.909169 8.38785e-06 Final line search alpha, max atom move = 1 8.38785e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43412 | 0.43412 | 0.43412 | 0.0 | 78.88 Neigh | 0.051368 | 0.051368 | 0.051368 | 0.0 | 9.33 Comm | 0.01808 | 0.01808 | 0.01808 | 0.0 | 3.28 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.08 Other | | 0.04626 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 Neighbor list builds = 98 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 : 703310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703310 -515.52552 -515.52552 752.55862 771.40796 -384.14176 1870.4096 -515.52552 0 703400 -515.53523 -515.53523 -39.458736 -26.234345 -22.852887 -69.288977 -515.53523 0 703500 -515.53524 -515.53524 -0.026781016 -0.12202509 3.5939271 -3.552245 -515.53524 0 703600 -515.53524 -515.53524 0.19934174 0.54065344 -0.12474953 0.18212132 -515.53524 0 703700 -515.53524 -515.53524 -5.227158e-05 0.0080263161 -0.0077348386 -0.0004482923 -515.53524 0 703725 -515.53524 -515.53524 -6.1424451e-06 -0.00021156713 -0.00012767009 0.00032080988 -515.53524 0 Loop time of 0.480397 on 1 procs for 415 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 = -515.525518859 -515.535243051 -515.535243051 Force two-norm initial, final = 1.70622 3.80411e-07 Force max component initial, final = 1.47482 2.52932e-07 Final line search alpha, max atom move = 1 2.52932e-07 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38646 | 0.38646 | 0.38646 | 0.0 | 80.45 Neigh | 0.038393 | 0.038393 | 0.038393 | 0.0 | 7.99 Comm | 0.014946 | 0.014946 | 0.014946 | 0.0 | 3.11 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.08 Other | | 0.0401 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 703725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703725 -515.39103 -515.39103 831.89457 621.20134 -305.82253 2180.3049 -515.39103 0 703800 -515.40332 -515.40332 25.022998 -19.204048 47.241526 47.031517 -515.40332 0 703900 -515.40336 -515.40336 -1.9101437 -0.45633499 -1.9280533 -3.3460429 -515.40336 0 704000 -515.40336 -515.40336 -1.5570657 -0.58837889 -3.4897546 -0.59306345 -515.40336 0 704100 -515.40336 -515.40336 -0.0097091377 0.028800754 0.17648815 -0.23441632 -515.40336 0 704165 -515.40336 -515.40336 -0.029236898 -0.017613197 -0.038611365 -0.031486131 -515.40336 0 Loop time of 0.534923 on 1 procs for 440 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 = -515.391028632 -515.403356884 -515.403356884 Force two-norm initial, final = 1.90731 5.06429e-05 Force max component initial, final = 1.71984 3.04737e-05 Final line search alpha, max atom move = 1 3.04737e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44251 | 0.44251 | 0.44251 | 0.0 | 82.72 Neigh | 0.028054 | 0.028054 | 0.028054 | 0.0 | 5.24 Comm | 0.016192 | 0.016192 | 0.016192 | 0.0 | 3.03 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.09 Other | | 0.0476 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 704165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704165 -515.23539 -515.23539 787.13779 339.97819 -256.79194 2278.2271 -515.23539 0 704200 -515.24815 -515.24815 -93.046908 -98.739844 -131.6847 -48.716183 -515.24815 0 704300 -515.24847 -515.24847 3.0380921 9.4210784 1.5898746 -1.8966766 -515.24847 0 704400 -515.24848 -515.24848 0.21538949 -7.6358891 0.89251476 7.3895429 -515.24848 0 704500 -515.24848 -515.24848 0.31229307 -0.22911721 0.26817145 0.89782499 -515.24848 0 704600 -515.24848 -515.24848 0.0055752814 0.0029295887 0.013768151 2.810439e-05 -515.24848 0 704601 -515.24848 -515.24848 0.058020102 0.094837472 -0.15911585 0.23833868 -515.24848 0 Loop time of 0.509773 on 1 procs for 436 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 = -515.23538543 -515.248475725 -515.248475725 Force two-norm initial, final = 1.94442 0.0002403 Force max component initial, final = 1.79779 0.000188053 Final line search alpha, max atom move = 1 0.000188053 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41776 | 0.41776 | 0.41776 | 0.0 | 81.95 Neigh | 0.032098 | 0.032098 | 0.032098 | 0.0 | 6.30 Comm | 0.015436 | 0.015436 | 0.015436 | 0.0 | 3.03 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.09 Other | | 0.04391 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 704601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704601 -515.06461 -515.06461 675.56951 -23.116577 -211.83457 2261.6597 -515.06461 0 704700 -515.07738 -515.07738 17.414136 14.145184 28.74407 9.3531537 -515.07738 0 704800 -515.07744 -515.07744 -1.8905993 -6.4718356 -6.7718898 7.5719276 -515.07744 0 704900 -515.07745 -515.07745 0.085300225 1.2726254 1.4053707 -2.4220954 -515.07745 0 705000 -515.07745 -515.07745 3.4137453 1.1769767 5.8991229 3.1651363 -515.07745 0 705100 -515.07745 -515.07745 0.19168202 0.35518416 0.12110352 0.098758387 -515.07745 0 705200 -515.07745 -515.07745 0.32432278 -0.26311826 0.66775657 0.56833003 -515.07745 0 705300 -515.07745 -515.07745 0.10439163 0.17333081 0.031899824 0.10794426 -515.07745 0 705400 -515.07745 -515.07745 0.052033046 0.057329497 0.043940821 0.05482882 -515.07745 0 705493 -515.07745 -515.07745 0.037980019 0.047482194 0.044497674 0.021960189 -515.07745 0 Loop time of 1.12582 on 1 procs for 892 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 = -515.064609681 -515.077453657 -515.077453657 Force two-norm initial, final = 1.91437 5.45839e-05 Force max component initial, final = 1.78534 3.74987e-05 Final line search alpha, max atom move = 1 3.74987e-05 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85653 | 0.85653 | 0.85653 | 0.0 | 76.08 Neigh | 0.13865 | 0.13865 | 0.13865 | 0.0 | 12.32 Comm | 0.037477 | 0.037477 | 0.037477 | 0.0 | 3.33 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.08 Other | | 0.09208 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 255 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705493 -514.88587 -514.88587 552.10903 -400.49308 -157.975 2214.7952 -514.88587 0 705500 -514.89593 -514.89593 -32.491395 -322.13983 -106.83394 331.49958 -514.89593 0 705600 -514.8982 -514.8982 -3.7958136 -17.798688 27.403631 -20.992384 -514.8982 0 705700 -514.89821 -514.89821 0.04533372 -2.8064966 1.3413386 1.6011591 -514.89821 0 705800 -514.89821 -514.89821 -0.041794456 0.58664735 0.088894734 -0.80092545 -514.89821 0 705900 -514.89821 -514.89821 -0.059049232 -0.25567232 -0.40592742 0.48445205 -514.89821 0 706000 -514.89821 -514.89821 0.033729364 0.03447132 0.028705514 0.038011259 -514.89821 0 706006 -514.89821 -514.89821 0.021083114 0.020951163 0.023499658 0.018798521 -514.89821 0 Loop time of 0.584643 on 1 procs for 513 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 = -514.885869445 -514.898209091 -514.898209091 Force two-norm initial, final = 1.9004 2.91104e-05 Force max component initial, final = 1.74885 1.85593e-05 Final line search alpha, max atom move = 1 1.85593e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47716 | 0.47716 | 0.47716 | 0.0 | 81.61 Neigh | 0.037761 | 0.037761 | 0.037761 | 0.0 | 6.46 Comm | 0.018098 | 0.018098 | 0.018098 | 0.0 | 3.10 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.09 Other | | 0.05098 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 706006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706006 -514.70923 -514.70923 464.51634 -691.05436 -94.834027 2179.4374 -514.70923 0 706100 -514.72107 -514.72107 -22.165311 -5.5810421 -58.603059 -2.3118316 -514.72107 0 706200 -514.72113 -514.72113 -1.3971368 -1.4733115 -1.3603336 -1.3577652 -514.72113 0 706300 -514.72113 -514.72113 -0.44580871 -0.60336254 -0.45576914 -0.27829444 -514.72113 0 706400 -514.72113 -514.72113 0.05563758 0.1658434 0.078233872 -0.077164529 -514.72113 0 706500 -514.72113 -514.72113 0.095391328 -0.027019716 0.12232146 0.19087224 -514.72113 0 706600 -514.72113 -514.72113 0.002379185 -0.010473643 0.01794707 -0.00033587195 -514.72113 0 706662 -514.72113 -514.72113 0.0086464604 0.0095658244 0.0081860328 0.008187524 -514.72113 0 Loop time of 0.758367 on 1 procs for 656 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 = -514.709228381 -514.721134087 -514.721134087 Force two-norm initial, final = 1.91792 1.19358e-05 Force max component initial, final = 1.72134 7.55936e-06 Final line search alpha, max atom move = 1 7.55936e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63004 | 0.63004 | 0.63004 | 0.0 | 83.08 Neigh | 0.037309 | 0.037309 | 0.037309 | 0.0 | 4.92 Comm | 0.022727 | 0.022727 | 0.022727 | 0.0 | 3.00 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.04 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.09 Other | | 0.06729 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 706662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706662 -514.54757 -514.54757 437.02354 -783.84715 -45.708298 2140.6261 -514.54757 0 706700 -514.55836 -514.55836 2.4160163 -8.7835114 -10.188303 26.219864 -514.55836 0 706800 -514.55875 -514.55875 -19.311696 -28.942785 -8.5084057 -20.483898 -514.55875 0 706900 -514.55875 -514.55875 -0.31811645 -0.27756608 -0.6224752 -0.054308082 -514.55875 0 707000 -514.55875 -514.55875 0.082683972 0.2318354 0.0098297827 0.0063867386 -514.55875 0 707100 -514.55875 -514.55875 0.00097759797 0.0001274279 0.0014285733 0.0013767927 -514.55875 0 707200 -514.55875 -514.55875 1.5251714e-06 9.5622961e-07 2.3537387e-06 1.2655459e-06 -514.55875 0 707283 -514.55875 -514.55875 1.6240479e-08 2.068345e-08 1.9078742e-08 8.9592452e-09 -514.55875 0 Loop time of 0.701479 on 1 procs for 621 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 = -514.547571176 -514.558748123 -514.558748123 Force two-norm initial, final = 1.90164 3.13896e-11 Force max component initial, final = 1.69108 1.63492e-11 Final line search alpha, max atom move = 1 1.63492e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58344 | 0.58344 | 0.58344 | 0.0 | 83.17 Neigh | 0.034171 | 0.034171 | 0.034171 | 0.0 | 4.87 Comm | 0.021217 | 0.021217 | 0.021217 | 0.0 | 3.02 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.09 Other | | 0.06191 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 707283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707283 -514.41052 -514.41052 428.08169 -671.35196 -41.650807 1997.2479 -514.41052 0 707300 -514.41905 -514.41905 -30.665733 -225.87749 334.46281 -200.58252 -514.41905 0 707400 -514.41995 -514.41995 -5.6460149 -6.3497437 -3.6571295 -6.9311715 -514.41995 0 707500 -514.41996 -514.41996 -2.2259786 -1.3424848 -0.5698925 -4.7655586 -514.41996 0 707600 -514.41996 -514.41996 -0.29498079 -0.24760248 -0.64429124 0.0069513611 -514.41996 0 707700 -514.41996 -514.41996 0.011954872 -0.026204031 -0.006592724 0.068661371 -514.41996 0 707800 -514.41996 -514.41996 0.0009205321 -0.00066163618 0.00062251983 0.0028007127 -514.41996 0 707900 -514.41996 -514.41996 0.00030426426 0.00032890742 0.00032297542 0.00026090993 -514.41996 0 708000 -514.41996 -514.41996 -0.0003652473 -0.00046254346 -0.00026271446 -0.000370484 -514.41996 0 708007 -514.41996 -514.41996 0.00049454518 0.00048362021 0.00047881607 0.00052119926 -514.41996 0 Loop time of 0.79741 on 1 procs for 724 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 = -514.410517411 -514.419964777 -514.419964777 Force two-norm initial, final = 1.75504 6.88101e-07 Force max component initial, final = 1.57823 4.11785e-07 Final line search alpha, max atom move = 1 4.11785e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66376 | 0.66376 | 0.66376 | 0.0 | 83.24 Neigh | 0.040012 | 0.040012 | 0.040012 | 0.0 | 5.02 Comm | 0.024023 | 0.024023 | 0.024023 | 0.0 | 3.01 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.09 Other | | 0.06875 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 708007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708007 -514.39516 -514.39516 103.2676 19.937352 -32.296231 322.16167 -514.39516 0 708100 -514.39543 -514.39543 -0.22120041 -2.0440163 1.6848079 -0.30439287 -514.39543 0 708200 -514.39543 -514.39543 -0.306859 -0.58230674 0.30478343 -0.64305368 -514.39543 0 708300 -514.39543 -514.39543 -0.0048185073 -0.0049758887 0.0056499704 -0.015129604 -514.39543 0 708400 -514.39543 -514.39543 0.00028409405 0.00028621917 0.00026898688 0.00029707609 -514.39543 0 708500 -514.39543 -514.39543 -2.2980829e-07 -6.4197958e-07 -3.0717189e-07 2.5972659e-07 -514.39543 0 708533 -514.39543 -514.39543 -8.4427401e-09 3.4134985e-08 -2.4219468e-08 -3.5243737e-08 -514.39543 0 Loop time of 0.613921 on 1 procs for 526 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 = -514.395162799 -514.395430637 -514.395430637 Force two-norm initial, final = 0.271018 4.38777e-11 Force max component initial, final = 0.254642 2.78573e-11 Final line search alpha, max atom move = 1 2.78573e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51839 | 0.51839 | 0.51839 | 0.0 | 84.44 Neigh | 0.021219 | 0.021219 | 0.021219 | 0.0 | 3.46 Comm | 0.01796 | 0.01796 | 0.01796 | 0.0 | 2.93 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.09 Other | | 0.0557 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 708533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708533 -514.27693 -514.27693 417.80011 -449.01513 -35.351679 1737.7672 -514.27693 0 708600 -514.28435 -514.28435 -53.980497 -94.793278 -7.2273322 -59.920881 -514.28435 0 708700 -514.28441 -514.28441 0.33858077 1.0374461 -0.83104369 0.80933986 -514.28441 0 708800 -514.28442 -514.28442 0.06128482 0.97701683 -0.69591362 -0.097248751 -514.28442 0 708900 -514.28442 -514.28442 -0.31471295 -0.28682205 -0.27658513 -0.38073167 -514.28442 0 709000 -514.28442 -514.28442 -0.46734639 -0.27518793 -0.72405241 -0.40279883 -514.28442 0 709100 -514.28442 -514.28442 -0.055577946 -0.0088086532 -0.059801801 -0.098123384 -514.28442 0 709200 -514.28442 -514.28442 -0.061429294 -0.13200518 0.020276519 -0.072559218 -514.28442 0 709208 -514.28442 -514.28442 -0.064824538 0.051653212 -0.15517907 -0.09094776 -514.28442 0 Loop time of 0.831758 on 1 procs for 675 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 = -514.276932718 -514.284419853 -514.284419853 Force two-norm initial, final = 1.50051 0.000177845 Force max component initial, final = 1.37366 0.000122692 Final line search alpha, max atom move = 1 0.000122692 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67301 | 0.67301 | 0.67301 | 0.0 | 80.91 Neigh | 0.059871 | 0.059871 | 0.059871 | 0.0 | 7.20 Comm | 0.025722 | 0.025722 | 0.025722 | 0.0 | 3.09 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.09 Other | | 0.07229 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 709208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709208 -514.19261 -514.19261 302.12609 -302.19638 -56.580206 1265.1549 -514.19261 0 709300 -514.197 -514.197 -3.4641691 -15.854515 1.6449708 3.8170364 -514.197 0 709400 -514.19703 -514.19703 3.4346587 4.0069334 6.0688092 0.22823341 -514.19703 0 709500 -514.19703 -514.19703 -0.41353562 -0.79706747 -0.9971195 0.55358012 -514.19703 0 709600 -514.19703 -514.19703 0.1774296 -0.66196772 0.68262384 0.51163267 -514.19703 0 709700 -514.19703 -514.19703 9.4251357e-05 -0.0017024279 0.00055503448 0.0014301475 -514.19703 0 709800 -514.19703 -514.19703 2.1290576e-05 0.00021755158 -1.8517191e-05 -0.00013516266 -514.19703 0 709900 -514.19703 -514.19703 6.1850814e-07 -9.0093217e-06 5.4788823e-06 5.3859638e-06 -514.19703 0 710000 -514.19703 -514.19703 1.1713397e-07 5.1062741e-09 2.5836507e-07 8.7930572e-08 -514.19703 0 710007 -514.19703 -514.19703 -5.0348058e-08 -9.0015554e-08 -1.1052575e-09 -5.9923363e-08 -514.19703 0 Loop time of 0.870277 on 1 procs for 799 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 = -514.192610217 -514.197032337 -514.197032337 Force two-norm initial, final = 1.09837 9.47477e-11 Force max component initial, final = 1.00036 7.11961e-11 Final line search alpha, max atom move = 1 7.11961e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72787 | 0.72787 | 0.72787 | 0.0 | 83.64 Neigh | 0.040008 | 0.040008 | 0.040008 | 0.0 | 4.60 Comm | 0.026045 | 0.026045 | 0.026045 | 0.0 | 2.99 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.09 Other | | 0.07543 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 710007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710007 -514.12545 -514.12545 197.8986 -168.59899 -40.500889 802.79568 -514.12545 0 710100 -514.1276 -514.1276 -1.6535271 -0.68248141 3.6717217 -7.9498217 -514.1276 0 710200 -514.12761 -514.12761 -4.2834114 -2.1849376 -10.612529 -0.052767481 -514.12761 0 710300 -514.12761 -514.12761 -0.010557629 -0.0067116755 -0.047767735 0.022806523 -514.12761 0 710325 -514.12761 -514.12761 0.0014177189 0.004033204 0.0027414105 -0.0025214579 -514.12761 0 Loop time of 0.381656 on 1 procs for 318 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 = -514.125451304 -514.127605419 -514.127605419 Force two-norm initial, final = 0.707828 1.16586e-05 Force max component initial, final = 0.634896 3.19023e-06 Final line search alpha, max atom move = 1 3.19023e-06 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30665 | 0.30665 | 0.30665 | 0.0 | 80.35 Neigh | 0.029836 | 0.029836 | 0.029836 | 0.0 | 7.82 Comm | 0.011909 | 0.011909 | 0.011909 | 0.0 | 3.12 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.08 Other | | 0.03289 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 710325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710325 -514.07391 -514.07391 188.44215 21.451872 12.946244 530.92835 -514.07391 0 710400 -514.07501 -514.07501 -2.5435064 0.086452038 -9.3259338 1.6089627 -514.07501 0 710500 -514.07501 -514.07501 -0.085252919 -0.23224561 0.052660379 -0.076173528 -514.07501 0 710600 -514.07501 -514.07501 -0.0097832181 -0.0047931589 -0.011274928 -0.013281567 -514.07501 0 710700 -514.07501 -514.07501 -2.1702516e-06 1.2422259e-05 5.140376e-06 -2.407339e-05 -514.07501 0 710800 -514.07501 -514.07501 5.2678623e-08 3.2614828e-07 2.7574227e-07 -4.4385468e-07 -514.07501 0 710801 -514.07501 -514.07501 -1.7520824e-09 -2.7927613e-08 -3.8697409e-08 6.1368775e-08 -514.07501 0 Loop time of 0.554621 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 = -514.073907775 -514.075011955 -514.075011955 Force two-norm initial, final = 0.468446 1.82219e-10 Force max component initial, final = 0.419942 4.85423e-11 Final line search alpha, max atom move = 1 4.85423e-11 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46893 | 0.46893 | 0.46893 | 0.0 | 84.55 Neigh | 0.018786 | 0.018786 | 0.018786 | 0.0 | 3.39 Comm | 0.016436 | 0.016436 | 0.016436 | 0.0 | 2.96 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.09 Other | | 0.04986 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 710801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710801 -514.04132 -514.04132 174.53464 134.19673 43.681268 345.72594 -514.04132 0 710900 -514.04181 -514.04181 13.130155 13.874213 9.2303275 16.285926 -514.04181 0 711000 -514.04181 -514.04181 -0.57072995 0.16377166 -0.40704799 -1.4689135 -514.04181 0 711100 -514.04181 -514.04181 0.013231604 -0.055136545 -0.16988521 0.26471656 -514.04181 0 711200 -514.04181 -514.04181 -0.0070806398 -0.043991798 -0.015498934 0.038248813 -514.04181 0 711219 -514.04181 -514.04181 7.8490365e-05 0.00078260752 -0.00048900811 -5.8128307e-05 -514.04181 0 Loop time of 0.454385 on 1 procs for 418 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 = -514.041320069 -514.041810922 -514.041810922 Force two-norm initial, final = 0.325604 1.76168e-06 Force max component initial, final = 0.273487 6.19112e-07 Final line search alpha, max atom move = 1 6.19112e-07 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38879 | 0.38879 | 0.38879 | 0.0 | 85.56 Neigh | 0.011507 | 0.011507 | 0.011507 | 0.0 | 2.53 Comm | 0.013186 | 0.013186 | 0.013186 | 0.0 | 2.90 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.09 Other | | 0.04042 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 711219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711219 -514.03051 -514.03051 76.485143 78.937236 18.241834 132.27636 -514.03051 0 711300 -514.03061 -514.03061 -1.9237555 -0.96657222 -2.5831879 -2.2215063 -514.03061 0 711400 -514.03061 -514.03061 -0.0604038 -0.083827115 -0.057686771 -0.039697515 -514.03061 0 711500 -514.03061 -514.03061 -0.021713138 -0.028453707 -0.0041989539 -0.032486754 -514.03061 0 711576 -514.03061 -514.03061 -2.0183709e-05 -0.00046021928 0.00036186136 3.7806793e-05 -514.03061 0 Loop time of 0.38552 on 1 procs for 357 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 = -514.030508683 -514.030609032 -514.030609032 Force two-norm initial, final = 0.138126 5.9275e-07 Force max component initial, final = 0.104649 3.64101e-07 Final line search alpha, max atom move = 1 3.64101e-07 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33282 | 0.33282 | 0.33282 | 0.0 | 86.33 Neigh | 0.0067828 | 0.0067828 | 0.0067828 | 0.0 | 1.76 Comm | 0.010984 | 0.010984 | 0.010984 | 0.0 | 2.85 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.09 Other | | 0.0345 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 711576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711576 -514.04217 -514.04217 -61.340868 -59.247013 -29.400971 -95.374618 -514.04217 0 711600 -514.04227 -514.04227 -3.2883222 -4.2769024 3.0067538 -8.594818 -514.04227 0 711700 -514.04228 -514.04228 1.2530726 -0.76489821 2.238882 2.2852342 -514.04228 0 711800 -514.04228 -514.04228 0.35915454 0.79658079 0.31190988 -0.03102706 -514.04228 0 711900 -514.04228 -514.04228 0.18810821 -0.080597048 0.25878334 0.38613833 -514.04228 0 712000 -514.04228 -514.04228 -0.087610981 -0.064012707 -0.048670801 -0.15014943 -514.04228 0 712100 -514.04228 -514.04228 -1.8505955e-05 -0.0001998906 -0.00013800321 0.00028237595 -514.04228 0 712200 -514.04228 -514.04228 -6.4340686e-07 -1.0499988e-05 2.238418e-06 6.331349e-06 -514.04228 0 712293 -514.04228 -514.04228 2.4441077e-08 1.2723942e-07 6.4066392e-08 -1.1798258e-07 -514.04228 0 Loop time of 0.805646 on 1 procs for 717 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 = -514.042171879 -514.042276325 -514.042276325 Force two-norm initial, final = 0.11291 1.50188e-10 Force max component initial, final = 0.075458 1.00667e-10 Final line search alpha, max atom move = 1 1.00667e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70483 | 0.70483 | 0.70483 | 0.0 | 87.49 Neigh | 0.0041621 | 0.0041621 | 0.0041621 | 0.0 | 0.52 Comm | 0.022285 | 0.022285 | 0.022285 | 0.0 | 2.77 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.09 Other | | 0.07352 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 712293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712293 -514.07556 -514.07556 -173.93743 -137.80898 -48.326058 -335.67724 -514.07556 0 712300 -514.07601 -514.07601 -11.948079 -14.18184 -28.398945 6.7365473 -514.07601 0 712400 -514.07608 -514.07608 -7.5599633 -8.1185827 -10.872486 -3.6888212 -514.07608 0 712500 -514.07608 -514.07608 -0.011000329 -0.35227769 0.25284444 0.066432257 -514.07608 0 712600 -514.07608 -514.07608 -0.11802374 -0.17140661 -0.053126145 -0.12953846 -514.07608 0 712620 -514.07608 -514.07608 0.018414839 0.035818391 0.034619377 -0.01519325 -514.07608 0 Loop time of 0.367538 on 1 procs for 327 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 = -514.075563255 -514.076084535 -514.076084535 Force two-norm initial, final = 0.3208 5.15774e-05 Force max component initial, final = 0.265568 2.83358e-05 Final line search alpha, max atom move = 1 2.83358e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31111 | 0.31111 | 0.31111 | 0.0 | 84.65 Neigh | 0.012989 | 0.012989 | 0.012989 | 0.0 | 3.53 Comm | 0.010573 | 0.010573 | 0.010573 | 0.0 | 2.88 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.09 Other | | 0.03245 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 712620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712620 -514.12841 -514.12841 -211.03111 -58.872111 -9.7149825 -564.50625 -514.12841 0 712700 -514.1296 -514.1296 -12.432037 -8.3850881 -2.0167055 -26.894319 -514.1296 0 712800 -514.12961 -514.12961 11.324779 13.943671 12.722218 7.3084474 -514.12961 0 712900 -514.12961 -514.12961 1.2267767 -0.41322428 -0.17853417 4.2720887 -514.12961 0 713000 -514.12961 -514.12961 4.6204216 6.888524 5.7748543 1.1978865 -514.12961 0 713100 -514.12961 -514.12961 0.1883951 0.0086539976 0.46108927 0.095442024 -514.12961 0 713200 -514.12961 -514.12961 -0.0011678277 -0.15182118 0.035217545 0.11310015 -514.12961 0 713300 -514.12961 -514.12961 0.00017279086 0.032205226 -0.0088675405 -0.022819313 -514.12961 0 713400 -514.12961 -514.12961 -0.0021687839 -0.013936062 -0.0024461515 0.0098758623 -514.12961 0 713500 -514.12961 -514.12961 5.3487091e-07 -2.8795767e-06 -6.7830588e-06 1.1267248e-05 -514.12961 0 713600 -514.12961 -514.12961 -5.1304502e-07 -1.6910301e-06 -1.5279829e-06 1.679878e-06 -514.12961 0 713645 -514.12961 -514.12961 5.0555117e-08 6.5223711e-08 4.7861326e-08 3.8580312e-08 -514.12961 0 Loop time of 1.21561 on 1 procs for 1025 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 = -514.128407721 -514.129613455 -514.129613455 Force two-norm initial, final = 0.49349 7.81309e-11 Force max component initial, final = 0.446555 5.15898e-11 Final line search alpha, max atom move = 1 5.15898e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98815 | 0.98815 | 0.98815 | 0.0 | 81.29 Neigh | 0.086195 | 0.086195 | 0.086195 | 0.0 | 7.09 Comm | 0.03684 | 0.03684 | 0.03684 | 0.0 | 3.03 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.08 Other | | 0.1032 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 Neighbor list builds = 160 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713645 -514.19771 -514.19771 -206.21988 132.96414 54.60907 -806.23286 -514.19771 0 713700 -514.19986 -514.19986 -11.086718 -51.602908 -20.701586 39.044341 -514.19986 0 713800 -514.19994 -514.19994 -7.4387661 1.4476009 -2.1637186 -21.60018 -514.19994 0 713900 -514.19995 -514.19995 -1.971928 1.6044325 1.3326269 -8.8528435 -514.19995 0 714000 -514.19996 -514.19996 1.4010533 1.4533936 0.36771248 2.3820538 -514.19996 0 714100 -514.19996 -514.19996 0.4134183 -0.16456793 0.21452982 1.190293 -514.19996 0 714200 -514.19996 -514.19996 0.57998954 0.99152185 0.52830409 0.22014267 -514.19996 0 714300 -514.19996 -514.19996 0.66371789 0.65248487 0.49490586 0.84376293 -514.19996 0 714400 -514.19996 -514.19996 -0.584798 -0.39789321 -0.98910675 -0.36739404 -514.19996 0 714500 -514.19996 -514.19996 0.01532633 0.032397935 0.019888419 -0.0063073657 -514.19996 0 714600 -514.19996 -514.19996 -0.00057703839 -0.00073124118 -0.00090382785 -9.6046126e-05 -514.19996 0 714700 -514.19996 -514.19996 -5.7502407e-05 -0.00034875097 0.00060334594 -0.00042710218 -514.19996 0 714765 -514.19996 -514.19996 4.3032263e-07 3.8829039e-06 3.8275921e-06 -6.4195281e-06 -514.19996 0 Loop time of 1.42149 on 1 procs for 1120 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 = -514.197708309 -514.199958174 -514.199958174 Force two-norm initial, final = 0.701108 6.68406e-09 Force max component initial, final = 0.637685 5.07757e-09 Final line search alpha, max atom move = 1 5.07757e-09 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0853 | 1.0853 | 1.0853 | 0.0 | 76.35 Neigh | 0.17425 | 0.17425 | 0.17425 | 0.0 | 12.26 Comm | 0.046616 | 0.046616 | 0.046616 | 0.0 | 3.28 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.02 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.08 Other | | 0.1139 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 334 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714765 -514.28353 -514.28353 -254.4081 311.265 79.299108 -1153.7884 -514.28353 0 714800 -514.2876 -514.2876 -17.691266 -47.748704 13.255347 -18.580442 -514.2876 0 714900 -514.2878 -514.2878 0.52293703 -12.839531 8.6618057 5.7465361 -514.2878 0 715000 -514.2878 -514.2878 -1.670514 -2.8027591 -1.9013765 -0.3074063 -514.2878 0 715100 -514.2878 -514.2878 -0.11735776 0.084334499 -0.24078332 -0.19562446 -514.2878 0 715200 -514.2878 -514.2878 0.00034533798 0.0030831678 -0.0012240875 -0.00082306635 -514.2878 0 715300 -514.2878 -514.2878 1.4545173e-05 1.3028481e-05 1.403079e-05 1.6576247e-05 -514.2878 0 715396 -514.2878 -514.2878 5.4443698e-07 6.6182274e-07 2.5410349e-07 7.1738472e-07 -514.2878 0 Loop time of 0.759288 on 1 procs for 631 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 = -514.283530106 -514.287801891 -514.287801891 Force two-norm initial, final = 1.00881 8.03026e-10 Force max component initial, final = 0.912443 5.67361e-10 Final line search alpha, max atom move = 1 5.67361e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62804 | 0.62804 | 0.62804 | 0.0 | 82.71 Neigh | 0.040302 | 0.040302 | 0.040302 | 0.0 | 5.31 Comm | 0.022957 | 0.022957 | 0.022957 | 0.0 | 3.02 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.09 Other | | 0.06718 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 715396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715396 -514.39151 -514.39151 -340.23898 472.24398 61.145075 -1554.106 -514.39151 0 715400 -514.39649 -514.39649 -415.50215 -225.22077 196.20828 -1217.494 -514.39649 0 715500 -514.39863 -514.39863 31.246146 0.66463586 20.994028 72.079776 -514.39863 0 715600 -514.39872 -514.39872 -3.2485119 -4.1270678 -2.5856048 -3.032863 -514.39872 0 715700 -514.39873 -514.39873 0.20506946 0.034760587 0.98298077 -0.40253296 -514.39873 0 715800 -514.39873 -514.39873 -0.0034315349 -0.0024798183 -0.0032318293 -0.0045829571 -514.39873 0 715811 -514.39873 -514.39873 0.0045237189 0.02867798 0.03128485 -0.046391673 -514.39873 0 Loop time of 0.544706 on 1 procs for 415 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 = -514.39150798 -514.398728503 -514.398728503 Force two-norm initial, final = 1.35687 4.98564e-05 Force max component initial, final = 1.22876 3.66835e-05 Final line search alpha, max atom move = 1 3.66835e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41054 | 0.41054 | 0.41054 | 0.0 | 75.37 Neigh | 0.072119 | 0.072119 | 0.072119 | 0.0 | 13.24 Comm | 0.018103 | 0.018103 | 0.018103 | 0.0 | 3.32 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.08 Other | | 0.04342 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 140 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 : 715811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715811 -514.52844 -514.52844 -436.21028 613.25738 23.629091 -1945.5173 -514.52844 0 715900 -514.53887 -514.53887 -19.192613 77.371979 -66.683865 -68.265954 -514.53887 0 716000 -514.53899 -514.53899 -15.170522 -13.073296 -10.895833 -21.542438 -514.53899 0 716100 -514.539 -514.539 -1.4557251 -1.0872933 -1.6934084 -1.5864737 -514.539 0 716200 -514.539 -514.539 0.04041495 0.084481521 -0.026530191 0.063293519 -514.539 0 716244 -514.539 -514.539 0.00043101742 -0.0026080997 -0.0043260372 0.0082271892 -514.539 0 Loop time of 0.548163 on 1 procs for 433 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 = -514.528438747 -514.538997465 -514.538997465 Force two-norm initial, final = 1.69358 8.72061e-06 Force max component initial, final = 1.53777 6.50385e-06 Final line search alpha, max atom move = 1 6.50385e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42005 | 0.42005 | 0.42005 | 0.0 | 76.63 Neigh | 0.065832 | 0.065832 | 0.065832 | 0.0 | 12.01 Comm | 0.017889 | 0.017889 | 0.017889 | 0.0 | 3.26 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.08 Other | | 0.04388 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716244 -514.6966 -514.6966 -479.20319 686.84804 43.388564 -2167.8462 -514.6966 0 716300 -514.70854 -514.70854 -77.107831 -41.62975 -212.79164 23.097901 -514.70854 0 716400 -514.70901 -514.70901 5.4033516 46.379229 38.314387 -68.483561 -514.70901 0 716500 -514.7091 -514.7091 14.931329 21.589399 22.953774 0.25081494 -514.7091 0 716600 -514.70912 -514.70912 -2.8761138 -3.0649741 -3.3725378 -2.1908296 -514.70912 0 716700 -514.70912 -514.70912 0.61063964 -1.4575604 -1.1789634 4.4684427 -514.70912 0 716800 -514.70912 -514.70912 0.42991482 -0.15029409 0.49677237 0.94326616 -514.70912 0 716900 -514.70912 -514.70912 0.083267296 0.3064383 -0.16882363 0.11218722 -514.70912 0 716973 -514.70912 -514.70912 -0.025740698 -0.020851339 -0.069645207 0.013274452 -514.70912 0 Loop time of 1.09135 on 1 procs for 729 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 = -514.696595986 -514.709122218 -514.709122218 Force two-norm initial, final = 1.88603 7.82833e-05 Force max component initial, final = 1.71287 5.50145e-05 Final line search alpha, max atom move = 1 5.50145e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7339 | 0.7339 | 0.7339 | 0.0 | 67.25 Neigh | 0.23776 | 0.23776 | 0.23776 | 0.0 | 21.79 Comm | 0.040239 | 0.040239 | 0.040239 | 0.0 | 3.69 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.07 Other | | 0.07856 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 446 Dangerous builds = 348 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716973 -514.88817 -514.88817 -508.36023 600.29005 110.8667 -2236.2374 -514.88817 0 717000 -514.90051 -514.90051 66.078295 44.308392 94.224801 59.70169 -514.90051 0 717100 -514.90135 -514.90135 -56.894944 -71.7536 -69.121273 -29.809961 -514.90135 0 717200 -514.90139 -514.90139 -19.151252 -9.305893 -8.977918 -39.169946 -514.90139 0 717300 -514.9014 -514.9014 0.5608998 2.6199478 2.7748023 -3.7120506 -514.9014 0 717400 -514.90141 -514.90141 -0.018573932 -0.5846367 -0.041280693 0.5701956 -514.90141 0 717500 -514.90141 -514.90141 -0.93238939 -1.2389557 -2.739629 1.1814165 -514.90141 0 717600 -514.90141 -514.90141 0.57366415 0.56476095 0.48927584 0.66695567 -514.90141 0 717700 -514.90141 -514.90141 -0.28913391 0.19016836 -0.51513272 -0.54243736 -514.90141 0 717800 -514.90141 -514.90141 0.035621015 0.030669965 0.01929328 0.0568998 -514.90141 0 717900 -514.90141 -514.90141 0.016288992 0.0083007386 -0.011673408 0.052239645 -514.90141 0 718000 -514.90141 -514.90141 -0.0018895957 -0.0015418144 -0.0028001664 -0.0013268064 -514.90141 0 718100 -514.90141 -514.90141 2.5174732e-07 2.8434149e-06 2.2508926e-06 -4.3390656e-06 -514.90141 0 718196 -514.90141 -514.90141 1.507966e-08 1.3347744e-08 8.1545773e-09 2.373666e-08 -514.90141 0 Loop time of 1.54764 on 1 procs for 1223 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 = -514.888167717 -514.90140955 -514.90140955 Force two-norm initial, final = 1.92837 3.07856e-11 Force max component initial, final = 1.76628 1.87528e-11 Final line search alpha, max atom move = 1 1.87528e-11 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1941 | 1.1941 | 1.1941 | 0.0 | 77.15 Neigh | 0.17756 | 0.17756 | 0.17756 | 0.0 | 11.47 Comm | 0.050002 | 0.050002 | 0.050002 | 0.0 | 3.23 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.02 Modify | 0.0013039 | 0.0013039 | 0.0013039 | 0.0 | 0.08 Other | | 0.1244 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 Neighbor list builds = 348 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718196 -515.09111 -515.09111 -549.42839 368.70243 204.8751 -2221.8627 -515.09111 0 718200 -515.10086 -515.10086 -1355.0885 -1552.4226 -900.5609 -1612.2821 -515.10086 0 718300 -515.10448 -515.10448 8.7937028 0.84983324 8.1818614 17.349414 -515.10448 0 718400 -515.10451 -515.10451 0.54117805 0.3398336 0.62335827 0.66034229 -515.10451 0 718500 -515.10451 -515.10451 -0.15485045 -2.0401436 1.7224766 -0.14688428 -515.10451 0 718600 -515.10451 -515.10451 -0.16668881 0.33004567 -0.37326299 -0.45684912 -515.10451 0 718700 -515.10451 -515.10451 -0.13356136 -0.33400776 -0.12813314 0.061456813 -515.10451 0 718800 -515.10451 -515.10451 -0.066326578 -0.054714804 -0.1079482 -0.036316732 -515.10451 0 718869 -515.10451 -515.10451 0.0043608897 0.0044119824 0.0058853394 0.0027853475 -515.10451 0 Loop time of 0.795712 on 1 procs for 673 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 = -515.091109874 -515.10451346 -515.10451346 Force two-norm initial, final = 1.89205 2.07361e-05 Force max component initial, final = 1.75436 5.49655e-06 Final line search alpha, max atom move = 1 5.49655e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64941 | 0.64941 | 0.64941 | 0.0 | 81.61 Neigh | 0.053456 | 0.053456 | 0.053456 | 0.0 | 6.72 Comm | 0.024248 | 0.024248 | 0.024248 | 0.0 | 3.05 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.08 Other | | 0.06779 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 106 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 : 718869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718869 -515.29376 -515.29376 -575.9298 91.969718 305.10793 -2124.8671 -515.29376 0 718900 -515.30639 -515.30639 -13.005912 -29.588614 -4.7973258 -4.6317971 -515.30639 0 719000 -515.30673 -515.30673 4.1152642 6.331177 6.4121693 -0.39755381 -515.30673 0 719100 -515.30674 -515.30674 -1.1594926 -0.96148044 -0.29609749 -2.2208998 -515.30674 0 719200 -515.30674 -515.30674 0.088590213 0.097963579 0.18293926 -0.015132201 -515.30674 0 719300 -515.30674 -515.30674 -0.0062344209 0.078050111 -0.068638421 -0.028114954 -515.30674 0 719400 -515.30674 -515.30674 -0.0012842481 -0.00063156112 -0.0018240403 -0.001397143 -515.30674 0 719500 -515.30674 -515.30674 -1.3365291e-06 -9.5008946e-06 6.6805688e-07 4.8232504e-06 -515.30674 0 719577 -515.30674 -515.30674 1.2969409e-07 -3.5945289e-08 8.0801516e-08 3.4422603e-07 -515.30674 0 Loop time of 0.812222 on 1 procs for 708 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 = -515.293762376 -515.306736203 -515.306736203 Force two-norm initial, final = 1.80811 3.1578e-10 Force max component initial, final = 1.67728 2.71778e-10 Final line search alpha, max atom move = 1 2.71778e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67607 | 0.67607 | 0.67607 | 0.0 | 83.24 Neigh | 0.041957 | 0.041957 | 0.041957 | 0.0 | 5.17 Comm | 0.023927 | 0.023927 | 0.023927 | 0.0 | 2.95 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.09 Other | | 0.06941 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 719577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719577 -515.48457 -515.48457 -562.44259 -138.53736 406.13453 -1954.9249 -515.48457 0 719600 -515.49574 -515.49574 0.41430984 -60.040816 13.332005 47.95174 -515.49574 0 719700 -515.49631 -515.49631 -54.359055 -38.242375 -31.107014 -93.727777 -515.49631 0 719800 -515.49638 -515.49638 -4.0648603 2.5777517 3.3815981 -18.153931 -515.49638 0 719900 -515.49639 -515.49639 5.5125299 5.7945219 5.8828207 4.8602471 -515.49639 0 720000 -515.49639 -515.49639 -3.9613436 -5.5988161 1.5005048 -7.7857194 -515.49639 0 720100 -515.49639 -515.49639 -0.88668265 -1.1880024 -0.46723623 -1.0048093 -515.49639 0 720200 -515.49639 -515.49639 -0.13842651 -0.15171024 -0.21728716 -0.046282123 -515.49639 0 720300 -515.49639 -515.49639 -0.01871345 -0.006096096 -0.015025299 -0.035018954 -515.49639 0 720400 -515.49639 -515.49639 -0.00028375899 -0.0053220955 -0.0023943005 0.006865119 -515.49639 0 720500 -515.49639 -515.49639 1.4715794e-06 3.4864403e-06 -2.4087459e-06 3.3370437e-06 -515.49639 0 720600 -515.49639 -515.49639 -1.891308e-07 3.0002953e-06 -5.2606269e-06 1.6929393e-06 -515.49639 0 720677 -515.49639 -515.49639 -2.2090668e-08 -1.231892e-07 -4.5795219e-08 1.0271241e-07 -515.49639 0 Loop time of 1.43185 on 1 procs for 1100 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 = -515.484567467 -515.496393606 -515.496393606 Force two-norm initial, final = 1.68934 1.37408e-10 Force max component initial, final = 1.54272 9.71848e-11 Final line search alpha, max atom move = 1 9.71848e-11 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0861 | 1.0861 | 1.0861 | 0.0 | 75.85 Neigh | 0.18277 | 0.18277 | 0.18277 | 0.0 | 12.76 Comm | 0.047142 | 0.047142 | 0.047142 | 0.0 | 3.29 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.02 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.08 Other | | 0.1144 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 335 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720677 -515.65181 -515.65181 -486.13113 -293.85244 495.68301 -1660.224 -515.65181 0 720700 -515.66092 -515.66092 81.210829 -44.467475 312.66407 -24.564106 -515.66092 0 720800 -515.66141 -515.66141 -3.7941871 -10.869276 4.1103692 -4.6236545 -515.66141 0 720900 -515.66142 -515.66142 -0.45562689 0.63846426 -1.8237368 -0.18160815 -515.66142 0 721000 -515.66142 -515.66142 -0.47099899 0.7947332 -1.6720455 -0.53568462 -515.66142 0 721100 -515.66142 -515.66142 -0.16806217 -0.40095438 -0.059604258 -0.043627879 -515.66142 0 721200 -515.66142 -515.66142 0.00070708143 -0.0036112214 0.0022698921 0.0034625736 -515.66142 0 721300 -515.66142 -515.66142 -6.2839093e-06 -7.7394256e-06 -1.5025643e-05 3.9133407e-06 -515.66142 0 721400 -515.66142 -515.66142 1.6144964e-05 1.9957089e-05 2.0642546e-05 7.8352568e-06 -515.66142 0 721477 -515.66142 -515.66142 -1.8326731e-15 -3.0898252e-09 1.4211718e-08 -1.1121898e-08 -515.66142 0 Loop time of 0.949713 on 1 procs for 800 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 = -515.651807538 -515.661423797 -515.661423797 Force two-norm initial, final = 1.4872 1.9064e-11 Force max component initial, final = 1.30984 1.12078e-11 Final line search alpha, max atom move = 1 1.12078e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79048 | 0.79048 | 0.79048 | 0.0 | 83.23 Neigh | 0.047299 | 0.047299 | 0.047299 | 0.0 | 4.98 Comm | 0.028216 | 0.028216 | 0.028216 | 0.0 | 2.97 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.09 Other | | 0.0827 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20138 ave 20138 max 20138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20138 Ave neighs/atom = 173.603 Neighbor list builds = 86 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 : 721477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721477 -515.78223 -515.78223 -371.88965 -389.55975 559.14359 -1285.2528 -515.78223 0 721500 -515.78867 -515.78867 -7.8377878 47.605109 -59.973181 -11.145291 -515.78867 0 721600 -515.78899 -515.78899 1.4770984 -2.4464701 -4.7513147 11.62908 -515.78899 0 721700 -515.789 -515.789 -0.51195223 -1.6880592 2.6688929 -2.5166904 -515.789 0 721800 -515.789 -515.789 1.5848372 0.57435542 1.0100047 3.1701516 -515.789 0 721900 -515.789 -515.789 0.10352144 0.12863907 0.12013194 0.061793297 -515.789 0 722000 -515.789 -515.789 -0.00013431969 -5.1190108e-05 -9.497487e-05 -0.00025679409 -515.789 0 722100 -515.789 -515.789 -8.9292058e-06 -2.1088724e-05 -4.941097e-05 4.3712076e-05 -515.789 0 722200 -515.789 -515.789 4.3268137e-08 -1.4470997e-08 2.4686483e-08 1.1958892e-07 -515.789 0 722226 -515.789 -515.789 -2.6927175e-07 -1.4122278e-07 -4.1365453e-07 -2.5293792e-07 -515.789 0 Loop time of 0.884983 on 1 procs for 749 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 = -515.782227465 -515.788996739 -515.788996739 Force two-norm initial, final = 1.2302 3.99758e-10 Force max component initial, final = 1.0138 3.26157e-10 Final line search alpha, max atom move = 1 3.26157e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73169 | 0.73169 | 0.73169 | 0.0 | 82.68 Neigh | 0.049206 | 0.049206 | 0.049206 | 0.0 | 5.56 Comm | 0.026412 | 0.026412 | 0.026412 | 0.0 | 2.98 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.09 Other | | 0.07673 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20142 ave 20142 max 20142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20142 Ave neighs/atom = 173.638 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 : 722226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722226 -515.86467 -515.86467 -182.52132 -398.70141 621.34248 -770.20504 -515.86467 0 722300 -515.86787 -515.86787 24.847462 12.346088 18.390717 43.80558 -515.86787 0 722400 -515.8679 -515.8679 14.358334 3.1639427 2.8357295 37.07533 -515.8679 0 722500 -515.86792 -515.86792 5.2435777 1.5374564 1.3913437 12.801933 -515.86792 0 722600 -515.86792 -515.86792 -6.2244667 -9.9986955 4.0797537 -12.754458 -515.86792 0 722700 -515.86792 -515.86792 -0.40486855 -0.18468647 -0.74571084 -0.28420832 -515.86792 0 722800 -515.86792 -515.86792 0.17232312 0.46061935 0.26361675 -0.20726673 -515.86792 0 722900 -515.86792 -515.86792 0.13264343 0.042427372 0.19506481 0.1604381 -515.86792 0 722974 -515.86792 -515.86792 0.00013560914 0.001317581 -0.0013793561 0.00046860254 -515.86792 0 Loop time of 1.05142 on 1 procs for 748 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 = -515.86467142 -515.867921686 -515.867921686 Force two-norm initial, final = 0.89445 2.12565e-06 Force max component initial, final = 0.607443 1.08748e-06 Final line search alpha, max atom move = 1 1.08748e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72974 | 0.72974 | 0.72974 | 0.0 | 69.40 Neigh | 0.20445 | 0.20445 | 0.20445 | 0.0 | 19.44 Comm | 0.037851 | 0.037851 | 0.037851 | 0.0 | 3.60 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.07 Other | | 0.07847 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20142 ave 20142 max 20142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20142 Ave neighs/atom = 173.638 Neighbor list builds = 386 Dangerous builds = 341 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722974 -515.89354 -515.89354 63.81675 -412.57301 687.01679 -82.993532 -515.89354 0 723000 -515.89434 -515.89434 12.493472 42.993995 12.219772 -17.733351 -515.89434 0 723100 -515.89435 -515.89435 -0.65493409 3.3901839 -3.1352086 -2.2197775 -515.89435 0 723200 -515.89435 -515.89435 0.09265779 -0.27208145 0.21269369 0.33736113 -515.89435 0 723256 -515.89435 -515.89435 0.0077069113 0.08499685 -0.0069638103 -0.054912306 -515.89435 0 Loop time of 0.331471 on 1 procs for 282 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 = -515.893540545 -515.894351034 -515.894351034 Force two-norm initial, final = 0.652956 8.52008e-05 Force max component initial, final = 0.5418 6.7049e-05 Final line search alpha, max atom move = 1 6.7049e-05 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26953 | 0.26953 | 0.26953 | 0.0 | 81.31 Neigh | 0.023685 | 0.023685 | 0.023685 | 0.0 | 7.15 Comm | 0.01018 | 0.01018 | 0.01018 | 0.0 | 3.07 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.09 Other | | 0.02772 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20150 ave 20150 max 20150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20150 Ave neighs/atom = 173.707 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 : 723256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723256 -515.87589 -515.87589 133.89135 -638.15979 687.47911 352.35474 -515.87589 0 723300 -515.87653 -515.87653 0.3628965 -3.5067688 10.600872 -6.0054137 -515.87653 0 723400 -515.87654 -515.87654 0.72994368 2.0336408 -0.74074775 0.89693799 -515.87654 0 723500 -515.87654 -515.87654 0.83655613 0.94038955 2.2254666 -0.65618781 -515.87654 0 723600 -515.87654 -515.87654 0.14347799 0.24240862 0.072403785 0.11562156 -515.87654 0 723700 -515.87654 -515.87654 -0.0020767121 -0.01980545 0.033387866 -0.019812553 -515.87654 0 723800 -515.87654 -515.87654 -0.0080334106 -0.0076819866 -0.0078396517 -0.0085785934 -515.87654 0 723900 -515.87654 -515.87654 -0.0039551461 -0.0041143576 -0.0039664957 -0.003784585 -515.87654 0 724000 -515.87654 -515.87654 0.00015657855 0.00014019023 0.00015793267 0.00017161276 -515.87654 0 724100 -515.87654 -515.87654 -4.7600906e-08 -1.4021431e-08 -1.6734848e-07 3.8567196e-08 -515.87654 0 724128 -515.87654 -515.87654 2.5054594e-10 1.3392784e-08 -1.0553847e-08 -2.0872988e-09 -515.87654 0 Loop time of 0.999469 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 = -515.875885826 -515.876543492 -515.876543492 Force two-norm initial, final = 0.799309 1.58266e-11 Force max component initial, final = 0.542187 1.05665e-11 Final line search alpha, max atom move = 1 1.05665e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86227 | 0.86227 | 0.86227 | 0.0 | 86.27 Neigh | 0.016823 | 0.016823 | 0.016823 | 0.0 | 1.68 Comm | 0.028293 | 0.028293 | 0.028293 | 0.0 | 2.83 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.09 Other | | 0.09098 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 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 : 724128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724128 -515.8268 -515.8268 12.798292 -947.66128 611.08676 374.9694 -515.8268 0 724200 -515.82791 -515.82791 -40.59063 -30.550231 -37.27679 -53.944868 -515.82791 0 724300 -515.82793 -515.82793 2.2258033 6.9060271 3.0455766 -3.2741939 -515.82793 0 724400 -515.82793 -515.82793 0.34966445 -0.53360905 0.48017033 1.1024321 -515.82793 0 724500 -515.82793 -515.82793 0.12665016 -0.359178 0.047263603 0.69186488 -515.82793 0 724600 -515.82793 -515.82793 0.00047501857 0.00043638387 0.00039284721 0.00059582462 -515.82793 0 724700 -515.82793 -515.82793 1.8182326e-06 -1.8451441e-06 -1.6330212e-06 8.9328629e-06 -515.82793 0 724800 -515.82793 -515.82793 1.9035137e-07 -1.6004635e-07 4.8940262e-07 2.4169784e-07 -515.82793 0 724819 -515.82793 -515.82793 6.9412153e-09 2.361168e-08 5.0210616e-09 -7.8090955e-09 -515.82793 0 Loop time of 0.801461 on 1 procs for 691 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 = -515.826801285 -515.82792757 -515.82792757 Force two-norm initial, final = 0.953191 2.39019e-11 Force max component initial, final = 0.747422 1.86302e-11 Final line search alpha, max atom move = 1 1.86302e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67331 | 0.67331 | 0.67331 | 0.0 | 84.01 Neigh | 0.033445 | 0.033445 | 0.033445 | 0.0 | 4.17 Comm | 0.024019 | 0.024019 | 0.024019 | 0.0 | 3.00 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.08 Other | | 0.06986 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 724819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724819 -515.7572 -515.7572 -15.085888 -969.22639 549.80519 374.16354 -515.7572 0 724900 -515.75847 -515.75847 -0.53215376 2.982281 -4.7230207 0.14427841 -515.75847 0 725000 -515.75847 -515.75847 0.89446051 1.0887352 0.21773529 1.376911 -515.75847 0 725100 -515.75847 -515.75847 -0.068801005 -0.09039899 -0.16582485 0.049820827 -515.75847 0 725200 -515.75847 -515.75847 0.036332343 0.033503076 0.040889567 0.034604386 -515.75847 0 725300 -515.75847 -515.75847 7.3568996e-07 1.0320286e-06 3.9536379e-07 7.7967746e-07 -515.75847 0 725400 -515.75847 -515.75847 -8.4193015e-09 -1.2647276e-08 -8.5439229e-09 -4.066706e-09 -515.75847 0 725403 -515.75847 -515.75847 -1.4072099e-08 -1.4314732e-08 -1.4745051e-08 -1.3156515e-08 -515.75847 0 Loop time of 0.65434 on 1 procs for 584 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 = -515.757200895 -515.758466491 -515.758466491 Force two-norm initial, final = 0.948338 2.38762e-11 Force max component initial, final = 0.764413 1.16255e-11 Final line search alpha, max atom move = 1 1.16255e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5601 | 0.5601 | 0.5601 | 0.0 | 85.60 Neigh | 0.017488 | 0.017488 | 0.017488 | 0.0 | 2.67 Comm | 0.018597 | 0.018597 | 0.018597 | 0.0 | 2.84 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.09 Other | | 0.05747 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20158 ave 20158 max 20158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20158 Ave neighs/atom = 173.776 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 : 725403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725403 -515.67481 -515.67481 109.27221 -649.30037 507.85227 469.26473 -515.67481 0 725500 -515.67628 -515.67628 0.53922937 -4.9785981 3.9584068 2.6378794 -515.67628 0 725600 -515.67628 -515.67628 0.17756387 -0.24134135 0.23458167 0.53945128 -515.67628 0 725700 -515.67628 -515.67628 0.15147612 0.25052763 0.27969532 -0.075794601 -515.67628 0 725800 -515.67628 -515.67628 0.086075284 0.12280038 0.14981093 -0.014385457 -515.67628 0 725900 -515.67628 -515.67628 -3.4038582e-05 0.00033245823 -0.00026913246 -0.00016544152 -515.67628 0 725901 -515.67628 -515.67628 0.0060707806 0.0049127392 0.0051991699 0.0081004328 -515.67628 0 Loop time of 0.597506 on 1 procs for 498 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 = -515.674805519 -515.676284112 -515.676284112 Force two-norm initial, final = 0.781405 8.55904e-06 Force max component initial, final = 0.512071 6.38793e-06 Final line search alpha, max atom move = 1 6.38793e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50789 | 0.50789 | 0.50789 | 0.0 | 85.00 Neigh | 0.017582 | 0.017582 | 0.017582 | 0.0 | 2.94 Comm | 0.017745 | 0.017745 | 0.017745 | 0.0 | 2.97 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.08 Other | | 0.05368 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20330 ave 20330 max 20330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20330 Ave neighs/atom = 175.259 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 : 725901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725901 -515.58771 -515.58771 313.709 -183.62836 467.05346 657.70191 -515.58771 0 726000 -515.58951 -515.58951 4.6661163 -15.869833 21.189188 8.6789943 -515.58951 0 726100 -515.58951 -515.58951 4.6378457 8.1725416 1.3355228 4.4054726 -515.58951 0 726200 -515.58951 -515.58951 -0.17383264 -0.20784576 -0.13789822 -0.17575396 -515.58951 0 726300 -515.58951 -515.58951 -0.0014492568 -0.020261393 0.0047876333 0.01112599 -515.58951 0 726400 -515.58951 -515.58951 -1.0891249e-05 -1.4852669e-05 -6.0857388e-06 -1.173534e-05 -515.58951 0 726500 -515.58951 -515.58951 9.6686089e-08 2.5731659e-07 3.7243454e-07 -3.3969286e-07 -515.58951 0 726513 -515.58951 -515.58951 7.2286706e-08 1.7748035e-07 -1.6352815e-08 5.5732581e-08 -515.58951 0 Loop time of 0.697227 on 1 procs for 612 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 = -515.587708136 -515.58951339 -515.58951339 Force two-norm initial, final = 0.696567 1.48647e-10 Force max component initial, final = 0.518709 1.40005e-10 Final line search alpha, max atom move = 1 1.40005e-10 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59036 | 0.59036 | 0.59036 | 0.0 | 84.67 Neigh | 0.024691 | 0.024691 | 0.024691 | 0.0 | 3.54 Comm | 0.020201 | 0.020201 | 0.020201 | 0.0 | 2.90 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.09 Other | | 0.06123 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20326 ave 20326 max 20326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20326 Ave neighs/atom = 175.224 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 : 726513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726513 -515.50621 -515.50621 453.46098 177.12305 383.04929 800.21058 -515.50621 0 726600 -515.50806 -515.50806 -7.170333 -9.1288031 -22.521806 10.13961 -515.50806 0 726700 -515.50806 -515.50806 -2.1254407 -2.6062175 -3.0614673 -0.70863745 -515.50806 0 726800 -515.50807 -515.50807 -0.52968571 -1.6080256 0.18990248 -0.17093403 -515.50807 0 726900 -515.50807 -515.50807 -0.097007962 -0.5284966 0.069354833 0.16811788 -515.50807 0 727000 -515.50807 -515.50807 -0.00019637687 -0.00053187674 -0.00050451817 0.00044726429 -515.50807 0 727001 -515.50807 -515.50807 0.00022260168 0.002743103 5.2301628e-05 -0.0021275996 -515.50807 0 Loop time of 0.556858 on 1 procs for 488 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 = -515.506212963 -515.508065187 -515.508065187 Force two-norm initial, final = 0.750147 2.99682e-06 Force max component initial, final = 0.631184 2.16403e-06 Final line search alpha, max atom move = 1 2.16403e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46182 | 0.46182 | 0.46182 | 0.0 | 82.93 Neigh | 0.028824 | 0.028824 | 0.028824 | 0.0 | 5.18 Comm | 0.016607 | 0.016607 | 0.016607 | 0.0 | 2.98 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.09 Other | | 0.04901 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20306 ave 20306 max 20306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20306 Ave neighs/atom = 175.052 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 : 727001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727001 -515.44114 -515.44114 436.75612 277.77261 257.35916 775.13659 -515.44114 0 727100 -515.44243 -515.44243 2.6653496 2.4428331 13.339939 -7.7867233 -515.44243 0 727200 -515.44244 -515.44244 0.18547416 -1.5186355 1.6341801 0.44087793 -515.44244 0 727300 -515.44244 -515.44244 0.15777263 0.80446766 -0.59585038 0.26470061 -515.44244 0 727400 -515.44244 -515.44244 0.0027623399 0.10647434 -0.069747784 -0.028439535 -515.44244 0 727500 -515.44244 -515.44244 0.0054060436 0.0075713113 0.0028041814 0.0058426382 -515.44244 0 727600 -515.44244 -515.44244 3.8278122e-05 2.1188879e-05 3.1785224e-05 6.1860264e-05 -515.44244 0 727646 -515.44244 -515.44244 -4.7949551e-08 1.5087206e-07 2.9662665e-07 -5.9134737e-07 -515.44244 0 Loop time of 0.774359 on 1 procs for 645 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 = -515.441137704 -515.442441109 -515.442441109 Force two-norm initial, final = 0.703337 1.82039e-09 Force max component initial, final = 0.61154 4.66571e-10 Final line search alpha, max atom move = 1 4.66571e-10 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63734 | 0.63734 | 0.63734 | 0.0 | 82.31 Neigh | 0.044729 | 0.044729 | 0.044729 | 0.0 | 5.78 Comm | 0.023545 | 0.023545 | 0.023545 | 0.0 | 3.04 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.08 Other | | 0.06797 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 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 : 727646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727646 -515.40165 -515.40165 288.46937 183.42843 107.27644 574.70325 -515.40165 0 727700 -515.40219 -515.40219 -0.072674266 -0.9480004 0.36645651 0.36352109 -515.40219 0 727800 -515.4022 -515.4022 -0.033258108 0.43877102 -0.2630958 -0.27544954 -515.4022 0 727900 -515.4022 -515.4022 -0.32325132 0.081704123 -0.46284565 -0.58861243 -515.4022 0 728000 -515.4022 -515.4022 0.038834235 0.042990777 0.037013718 0.036498209 -515.4022 0 728100 -515.4022 -515.4022 6.5400323e-06 2.0170307e-06 9.2483401e-06 8.3547259e-06 -515.4022 0 728200 -515.4022 -515.4022 5.804487e-07 3.804213e-07 8.078246e-07 5.531002e-07 -515.4022 0 728264 -515.4022 -515.4022 -2.3833444e-09 -5.1725375e-09 -1.2054901e-09 -7.7200572e-10 -515.4022 0 Loop time of 0.699731 on 1 procs for 618 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 = -515.401651172 -515.402199367 -515.402199367 Force two-norm initial, final = 0.493587 5.11041e-12 Force max component initial, final = 0.453511 4.08208e-12 Final line search alpha, max atom move = 1 4.08208e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59423 | 0.59423 | 0.59423 | 0.0 | 84.92 Neigh | 0.021015 | 0.021015 | 0.021015 | 0.0 | 3.00 Comm | 0.020424 | 0.020424 | 0.020424 | 0.0 | 2.92 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.09 Other | | 0.0633 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 728264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728264 -515.39282 -515.39282 154.98384 132.14367 -38.268079 371.07592 -515.39282 0 728300 -515.39299 -515.39299 7.9979939 13.05333 13.815405 -2.8747534 -515.39299 0 728400 -515.39301 -515.39301 -0.082748895 0.66387463 -0.3058811 -0.60624022 -515.39301 0 728500 -515.39301 -515.39301 -0.25690911 0.14237923 0.30591754 -1.2190241 -515.39301 0 728600 -515.39301 -515.39301 0.18662785 0.31142512 0.12001033 0.12844809 -515.39301 0 728700 -515.39301 -515.39301 0.029986137 0.10442876 -0.015047606 0.00057725713 -515.39301 0 728800 -515.39301 -515.39301 5.7926482e-06 -6.563391e-05 2.6714904e-05 5.6296951e-05 -515.39301 0 728900 -515.39301 -515.39301 -3.9225917e-07 2.5543301e-07 -1.9662036e-07 -1.2355901e-06 -515.39301 0 729000 -515.39301 -515.39301 1.1681113e-08 4.4890163e-09 6.5233325e-09 2.403099e-08 -515.39301 0 729017 -515.39301 -515.39301 1.3917291e-08 -5.2935824e-09 1.9707203e-08 2.7338253e-08 -515.39301 0 Loop time of 0.837459 on 1 procs for 753 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 = -515.392816346 -515.393010897 -515.393010897 Force two-norm initial, final = 0.315591 2.9732e-11 Force max component initial, final = 0.292869 2.15761e-11 Final line search alpha, max atom move = 1 2.15761e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72088 | 0.72088 | 0.72088 | 0.0 | 86.08 Neigh | 0.014493 | 0.014493 | 0.014493 | 0.0 | 1.73 Comm | 0.023902 | 0.023902 | 0.023902 | 0.0 | 2.85 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.09 Other | | 0.07725 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 729017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729017 -515.41308 -515.41308 -41.471413 -6.510579 -182.32109 64.417435 -515.41308 0 729100 -515.41337 -515.41337 15.308403 12.539073 16.174338 17.211798 -515.41337 0 729200 -515.41338 -515.41338 -2.4038716 -5.9851041 -6.2191348 4.9926242 -515.41338 0 729300 -515.41338 -515.41338 -8.0668033 -11.559008 -10.607594 -2.0338087 -515.41338 0 729400 -515.41339 -515.41339 0.36333987 0.49091259 -5.617244 6.216351 -515.41339 0 729500 -515.41339 -515.41339 -0.97154903 -1.4583007 -0.64776476 -0.80858159 -515.41339 0 729600 -515.41339 -515.41339 0.53933998 0.82585873 0.34066813 0.45149309 -515.41339 0 729700 -515.41339 -515.41339 -0.021105511 0.060223276 0.035176554 -0.15871636 -515.41339 0 729800 -515.41339 -515.41339 -0.041853019 -0.039415611 -0.032174966 -0.05396848 -515.41339 0 729900 -515.41339 -515.41339 -0.00096738786 0.00017491601 0.00049910354 -0.0035761831 -515.41339 0 730000 -515.41339 -515.41339 -0.0015952672 -0.0011271589 -0.0021902052 -0.0014684373 -515.41339 0 730100 -515.41339 -515.41339 1.6723454e-06 6.7129523e-05 -3.1256458e-06 -5.8986841e-05 -515.41339 0 730200 -515.41339 -515.41339 4.5055043e-07 5.4063262e-07 7.2807559e-07 8.2943066e-08 -515.41339 0 730207 -515.41339 -515.41339 -6.8648359e-08 -2.0074212e-07 1.6565069e-07 -1.7085365e-07 -515.41339 0 Loop time of 1.34554 on 1 procs for 1190 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 = -515.41308322 -515.413385765 -515.413385765 Force two-norm initial, final = 0.175983 2.49837e-10 Force max component initial, final = 0.143907 1.58442e-10 Final line search alpha, max atom move = 1 1.58442e-10 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1204 | 1.1204 | 1.1204 | 0.0 | 83.26 Neigh | 0.065634 | 0.065634 | 0.065634 | 0.0 | 4.88 Comm | 0.040133 | 0.040133 | 0.040133 | 0.0 | 2.98 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.02 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.09 Other | | 0.118 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 126 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730207 -515.45469 -515.45469 -327.11928 -281.25438 -329.30603 -370.79744 -515.45469 0 730300 -515.45562 -515.45562 -12.444535 3.8698708 -3.3045305 -37.898947 -515.45562 0 730400 -515.45564 -515.45564 7.6323583 -2.5811578 -1.4067618 26.884994 -515.45564 0 730500 -515.45564 -515.45564 -3.8781305 -4.972708 -4.8457659 -1.8159178 -515.45564 0 730600 -515.45565 -515.45565 -1.389019 1.7601779 -3.2584157 -2.6688191 -515.45565 0 730700 -515.45565 -515.45565 -0.03923334 -0.21790396 0.0078849595 0.092318979 -515.45565 0 730800 -515.45565 -515.45565 -0.001486247 -0.00073066955 -0.0017514369 -0.0019766345 -515.45565 0 730900 -515.45565 -515.45565 -6.8802891e-05 4.1066932e-05 -0.00013600688 -0.00011146872 -515.45565 0 731000 -515.45565 -515.45565 -1.0872499e-08 3.5175554e-09 -4.1302995e-09 -3.2004754e-08 -515.45565 0 731028 -515.45565 -515.45565 -3.1962311e-08 -2.1620658e-08 -2.4092443e-08 -5.0173833e-08 -515.45565 0 Loop time of 1.02422 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 = -515.454693961 -515.455647108 -515.455647108 Force two-norm initial, final = 0.478752 5.84871e-11 Force max component initial, final = 0.292665 3.95967e-11 Final line search alpha, max atom move = 1 3.95967e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80048 | 0.80048 | 0.80048 | 0.0 | 78.16 Neigh | 0.10406 | 0.10406 | 0.10406 | 0.0 | 10.16 Comm | 0.033499 | 0.033499 | 0.033499 | 0.0 | 3.27 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.08 Other | | 0.08521 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20258 ave 20258 max 20258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20258 Ave neighs/atom = 174.638 Neighbor list builds = 190 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731028 -515.50946 -515.50946 -489.09576 -338.17127 -460.08179 -669.03422 -515.50946 0 731100 -515.51122 -515.51122 39.301555 58.116143 60.942253 -1.1537312 -515.51122 0 731200 -515.51126 -515.51126 -5.5220161 -3.0126136 -4.3336227 -9.219812 -515.51126 0 731300 -515.51126 -515.51126 -0.57523468 -0.41242404 0.79923888 -2.1125189 -515.51126 0 731400 -515.51126 -515.51126 0.35351771 0.27513966 0.51833736 0.26707611 -515.51126 0 731500 -515.51126 -515.51126 0.22536708 -0.20241834 0.33784507 0.54067451 -515.51126 0 731600 -515.51126 -515.51126 0.41691916 0.41849403 0.51340854 0.31885489 -515.51126 0 731700 -515.51126 -515.51126 0.20962171 0.24398243 0.1179115 0.26697122 -515.51126 0 731800 -515.51126 -515.51126 0.063534459 -0.0028681749 0.1367339 0.056737648 -515.51126 0 731900 -515.51126 -515.51126 0.0041021167 0.0050976374 0.0065218241 0.00068688849 -515.51126 0 732000 -515.51126 -515.51126 1.3595129e-05 -2.0603613e-05 5.8733899e-05 2.6550998e-06 -515.51126 0 732079 -515.51126 -515.51126 -3.0285055e-05 7.7853484e-05 -9.5907436e-05 -7.2801214e-05 -515.51126 0 Loop time of 1.26727 on 1 procs for 1051 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 = -515.509458159 -515.511262863 -515.511262863 Force two-norm initial, final = 0.728067 1.13528e-07 Force max component initial, final = 0.527964 7.56673e-08 Final line search alpha, max atom move = 1 7.56673e-08 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0312 | 1.0312 | 1.0312 | 0.0 | 81.37 Neigh | 0.085429 | 0.085429 | 0.085429 | 0.0 | 6.74 Comm | 0.039065 | 0.039065 | 0.039065 | 0.0 | 3.08 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.0011404 | 0.0011404 | 0.0011404 | 0.0 | 0.09 Other | | 0.1102 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 Neighbor list builds = 166 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732079 -515.57047 -515.57047 -466.64043 -78.948932 -547.73788 -773.23448 -515.57047 0 732100 -515.57247 -515.57247 0.3026235 -12.768242 48.054415 -34.378303 -515.57247 0 732200 -515.57265 -515.57265 -0.051328648 7.0824137 -4.1482998 -3.0880999 -515.57265 0 732300 -515.57265 -515.57265 0.31875704 1.2080403 0.67791188 -0.92968103 -515.57265 0 732400 -515.57265 -515.57265 0.016027411 0.037100873 -0.010367885 0.021349244 -515.57265 0 732440 -515.57265 -515.57265 0.00014789168 0.010844797 0.0049485592 -0.015349682 -515.57265 0 Loop time of 0.437268 on 1 procs for 361 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 = -515.570467103 -515.572653538 -515.572653538 Force two-norm initial, final = 0.786507 1.57142e-05 Force max component initial, final = 0.610027 1.2109e-05 Final line search alpha, max atom move = 1 1.2109e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34337 | 0.34337 | 0.34337 | 0.0 | 78.53 Neigh | 0.043104 | 0.043104 | 0.043104 | 0.0 | 9.86 Comm | 0.014021 | 0.014021 | 0.014021 | 0.0 | 3.21 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.08 Other | | 0.03634 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20274 ave 20274 max 20274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20274 Ave neighs/atom = 174.776 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 : 732440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732440 -515.63077 -515.63077 -340.27424 333.51788 -596.18677 -758.15385 -515.63077 0 732500 -515.63286 -515.63286 5.2122067 -1.3457725 -26.165349 43.147741 -515.63286 0 732600 -515.63292 -515.63292 0.17034212 -0.17977502 1.2200626 -0.52926118 -515.63292 0 732700 -515.63292 -515.63292 -0.14476156 -0.12565259 -0.086717465 -0.22191461 -515.63292 0 732800 -515.63292 -515.63292 -0.050415767 0.0549858 -0.14319522 -0.063037882 -515.63292 0 732898 -515.63292 -515.63292 -0.0013344802 -0.0010364843 -0.0020089578 -0.00095799859 -515.63292 0 Loop time of 0.535872 on 1 procs for 458 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 = -515.630766518 -515.632920696 -515.632920696 Force two-norm initial, final = 0.835992 2.97837e-06 Force max component initial, final = 0.59797 1.58444e-06 Final line search alpha, max atom move = 1 1.58444e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43889 | 0.43889 | 0.43889 | 0.0 | 81.90 Neigh | 0.033506 | 0.033506 | 0.033506 | 0.0 | 6.25 Comm | 0.016277 | 0.016277 | 0.016277 | 0.0 | 3.04 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.09 Other | | 0.04666 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 732898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732898 -515.68384 -515.68384 -229.90293 658.40179 -639.80991 -708.30067 -515.68384 0 732900 -515.6841 -515.6841 -92.971699 -139.94496 -115.69248 -23.277658 -515.6841 0 733000 -515.68585 -515.68585 6.0887591 1.6254629 10.900476 5.7403384 -515.68585 0 733100 -515.68585 -515.68585 2.5564637 -0.25243255 0.27810811 7.6437155 -515.68585 0 733158 -515.68585 -515.68585 -0.052403346 -0.022001244 0.0074575413 -0.14266633 -515.68585 0 Loop time of 0.301635 on 1 procs for 260 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 = -515.683837239 -515.685849919 -515.685849919 Force two-norm initial, final = 0.936999 0.000137459 Force max component initial, final = 0.558532 0.000112511 Final line search alpha, max atom move = 1 0.000112511 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24589 | 0.24589 | 0.24589 | 0.0 | 81.52 Neigh | 0.02042 | 0.02042 | 0.02042 | 0.0 | 6.77 Comm | 0.009197 | 0.009197 | 0.009197 | 0.0 | 3.05 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.08 Other | | 0.02581 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 733158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733158 -515.72242 -515.72242 -192.0064 724.42148 -687.68693 -612.75374 -515.72242 0 733200 -515.72403 -515.72403 -2.851008 -54.548729 -5.8689398 51.864645 -515.72403 0 733300 -515.72411 -515.72411 0.49961351 1.1691186 0.17077311 0.15894885 -515.72411 0 733400 -515.72411 -515.72411 0.77123383 2.0144181 -0.021762656 0.32104603 -515.72411 0 733500 -515.72411 -515.72411 0.03601946 -0.023666448 0.086932028 0.0447928 -515.72411 0 733580 -515.72411 -515.72411 -0.0033182954 -0.0015482291 -0.0052345429 -0.0031721141 -515.72411 0 Loop time of 0.484516 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 = -515.722417829 -515.724108792 -515.724108792 Force two-norm initial, final = 0.940642 4.98903e-06 Force max component initial, final = 0.571151 4.12757e-06 Final line search alpha, max atom move = 1 4.12757e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39969 | 0.39969 | 0.39969 | 0.0 | 82.49 Neigh | 0.027104 | 0.027104 | 0.027104 | 0.0 | 5.59 Comm | 0.014565 | 0.014565 | 0.014565 | 0.0 | 3.01 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.09 Other | | 0.04265 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 733580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733580 -515.73585 -515.73585 -131.27277 631.6132 -728.00854 -297.42297 -515.73585 0 733600 -515.73655 -515.73655 1.8942735 -36.72744 57.223446 -14.813186 -515.73655 0 733700 -515.73669 -515.73669 5.7161466 6.2964496 8.9622772 1.8897131 -515.73669 0 733800 -515.73671 -515.73671 -7.7315665 -2.2917898 -4.1270419 -16.775868 -515.73671 0 733900 -515.73671 -515.73671 2.0792475 0.50593372 4.5780369 1.1537719 -515.73671 0 734000 -515.73671 -515.73671 -0.56957679 -0.51455126 -0.3040149 -0.8901642 -515.73671 0 734100 -515.73671 -515.73671 -0.46427565 -0.45490841 -0.41603063 -0.52188792 -515.73671 0 734200 -515.73671 -515.73671 -0.2769221 -0.38132572 0.019689918 -0.46913051 -515.73671 0 734300 -515.73671 -515.73671 0.17930892 0.67835783 -0.020594479 -0.11983658 -515.73671 0 734400 -515.73671 -515.73671 0.0019147512 -0.0037568643 0.0029891627 0.0065119553 -515.73671 0 734500 -515.73671 -515.73671 0.00093700072 0.0006121668 0.0010243066 0.0011745288 -515.73671 0 734600 -515.73671 -515.73671 2.0383804e-06 1.4938252e-07 2.1570906e-06 3.8086681e-06 -515.73671 0 734700 -515.73671 -515.73671 -7.0419665e-08 3.5685908e-07 -4.7815161e-07 -8.9966469e-08 -515.73671 0 734712 -515.73671 -515.73671 2.4225713e-08 1.9871319e-08 3.2113822e-08 2.0691998e-08 -515.73671 0 Loop time of 1.27753 on 1 procs for 1132 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 = -515.735853639 -515.736710682 -515.736710682 Force two-norm initial, final = 0.803529 4.1711e-11 Force max component initial, final = 0.57389 2.5321e-11 Final line search alpha, max atom move = 1 2.5321e-11 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0725 | 1.0725 | 1.0725 | 0.0 | 83.95 Neigh | 0.052337 | 0.052337 | 0.052337 | 0.0 | 4.10 Comm | 0.037759 | 0.037759 | 0.037759 | 0.0 | 2.96 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.02 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.09 Other | | 0.1135 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 100 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 : 734712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734712 -515.70745 -515.70745 147.61352 653.6216 -695.62589 484.84483 -515.70745 0 734800 -515.70952 -515.70952 26.222911 -0.51318354 22.593449 56.588469 -515.70952 0 734900 -515.70956 -515.70956 -13.181557 -27.250802 -20.580033 8.2861636 -515.70956 0 735000 -515.70957 -515.70957 4.9583678 8.998608 7.2585164 -1.3820208 -515.70957 0 735100 -515.70957 -515.70957 -0.30568728 -0.19327192 -0.50066143 -0.2231285 -515.70957 0 735200 -515.70957 -515.70957 0.014333846 0.081851925 0.1424831 -0.18133349 -515.70957 0 735255 -515.70957 -515.70957 -0.049267003 -0.00038899865 -0.037978055 -0.10943396 -515.70957 0 Loop time of 0.657432 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 = -515.707452776 -515.709572984 -515.709572984 Force two-norm initial, final = 0.871031 9.37959e-05 Force max component initial, final = 0.548306 8.62511e-05 Final line search alpha, max atom move = 1 8.62511e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53524 | 0.53524 | 0.53524 | 0.0 | 81.41 Neigh | 0.044317 | 0.044317 | 0.044317 | 0.0 | 6.74 Comm | 0.020106 | 0.020106 | 0.020106 | 0.0 | 3.06 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.08 Other | | 0.05709 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 87 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 : 735255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735255 -515.63033 -515.63033 537.52821 770.55921 -590.72079 1432.7462 -515.63033 0 735300 -515.63665 -515.63665 -69.989156 -153.14188 -77.43746 20.611874 -515.63665 0 735400 -515.63688 -515.63688 2.0290081 4.0631634 1.5853307 0.43853036 -515.63688 0 735500 -515.63688 -515.63688 1.3037957 1.7259753 9.013029 -6.827617 -515.63688 0 735600 -515.63688 -515.63688 -0.010436948 -0.16245028 0.029907104 0.10123233 -515.63688 0 735700 -515.63688 -515.63688 0.001605136 0.0023769903 0.0027208265 -0.0002824088 -515.63688 0 735800 -515.63688 -515.63688 6.7906888e-05 0.00010790525 2.5559577e-05 7.0255837e-05 -515.63688 0 735900 -515.63688 -515.63688 2.0975255e-06 1.2236882e-06 2.7183323e-06 2.3505558e-06 -515.63688 0 735963 -515.63688 -515.63688 -3.9188128e-08 -5.9819594e-08 -1.7428997e-08 -4.0315793e-08 -515.63688 0 Loop time of 0.809704 on 1 procs for 708 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 = -515.630332157 -515.636881703 -515.636881703 Force two-norm initial, final = 1.42503 5.96949e-11 Force max component initial, final = 1.12942 4.71611e-11 Final line search alpha, max atom move = 1 4.71611e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67242 | 0.67242 | 0.67242 | 0.0 | 83.05 Neigh | 0.041821 | 0.041821 | 0.041821 | 0.0 | 5.16 Comm | 0.02428 | 0.02428 | 0.02428 | 0.0 | 3.00 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.09 Other | | 0.07033 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 735963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735963 -515.51447 -515.51447 747.83416 735.04601 -482.48505 1990.9415 -515.51447 0 736000 -515.5248 -515.5248 48.408121 66.640961 72.628086 5.9553152 -515.5248 0 736100 -515.52537 -515.52537 -1.2841489 -0.72879809 -2.5725109 -0.55113771 -515.52537 0 736200 -515.52537 -515.52537 0.28145005 0.002653496 0.49719836 0.34449828 -515.52537 0 736300 -515.52537 -515.52537 0.088798171 -0.14570865 0.26789081 0.14421235 -515.52537 0 736400 -515.52537 -515.52537 -0.0062465243 -0.0056286454 -0.0085658297 -0.0045450978 -515.52537 0 736500 -515.52537 -515.52537 -0.00034746108 0.0001787683 -0.0011927446 -2.8406918e-05 -515.52537 0 736501 -515.52537 -515.52537 0.00036460426 0.00053417008 8.8793464e-05 0.00047084923 -515.52537 0 Loop time of 0.632784 on 1 procs for 538 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 = -515.514467708 -515.525368825 -515.525368825 Force two-norm initial, final = 1.8047 5.79575e-07 Force max component initial, final = 1.56991 4.2133e-07 Final line search alpha, max atom move = 1 4.2133e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52004 | 0.52004 | 0.52004 | 0.0 | 82.18 Neigh | 0.037941 | 0.037941 | 0.037941 | 0.0 | 6.00 Comm | 0.018968 | 0.018968 | 0.018968 | 0.0 | 3.00 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.09 Other | | 0.05515 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 736501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736501 -515.37168 -515.37168 794.17573 564.22848 -405.94004 2224.2388 -515.37168 0 736600 -515.38444 -515.38444 -4.561 -3.1608231 -4.4923268 -6.0298503 -515.38444 0 736700 -515.38446 -515.38446 -3.6550749 -7.6452337 -2.4451506 -0.8748405 -515.38446 0 736800 -515.38446 -515.38446 -0.14198952 -0.32251926 0.80597596 -0.90942524 -515.38446 0 736900 -515.38446 -515.38446 0.24130781 0.28087598 0.03417761 0.40886985 -515.38446 0 737000 -515.38446 -515.38446 0.33544566 0.41575714 0.29422618 0.29635365 -515.38446 0 737100 -515.38446 -515.38446 0.20977436 0.19545945 0.19572189 0.23814174 -515.38446 0 737200 -515.38446 -515.38446 0.077794443 0.11777514 0.12079472 -0.0051865331 -515.38446 0 737300 -515.38446 -515.38446 -0.041589206 -0.035985114 -0.050344224 -0.03843828 -515.38446 0 737353 -515.38446 -515.38446 0.0014775619 0.0069559327 0.00046794745 -0.0029911943 -515.38446 0 Loop time of 0.987324 on 1 procs for 852 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 = -515.371677335 -515.384463604 -515.384463604 Force two-norm initial, final = 1.94461 6.1161e-06 Force max component initial, final = 1.75456 5.489e-06 Final line search alpha, max atom move = 1 5.489e-06 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83262 | 0.83262 | 0.83262 | 0.0 | 84.33 Neigh | 0.035996 | 0.035996 | 0.035996 | 0.0 | 3.65 Comm | 0.029067 | 0.029067 | 0.029067 | 0.0 | 2.94 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.09 Other | | 0.08858 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 737353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737353 -515.20861 -515.20861 767.75203 303.2427 -318.40075 2318.4142 -515.20861 0 737400 -515.2219 -515.2219 -38.61322 -25.075932 -59.121939 -31.641789 -515.2219 0 737500 -515.22213 -515.22213 3.6486584 -7.4303529 20.167396 -1.7910675 -515.22213 0 737600 -515.22213 -515.22213 4.918509 2.9893733 0.45782285 11.308331 -515.22213 0 737700 -515.22213 -515.22213 -0.02596957 0.037827458 0.056845025 -0.17258119 -515.22213 0 737800 -515.22213 -515.22213 0.19168317 0.17406274 0.20324142 0.19774534 -515.22213 0 737900 -515.22213 -515.22213 0.02524848 -0.56377344 0.090193617 0.54932526 -515.22213 0 738000 -515.22213 -515.22213 0.046542292 0.077649722 -0.017328044 0.079305198 -515.22213 0 738100 -515.22213 -515.22213 0.010153901 0.012879644 0.076853505 -0.059271446 -515.22213 0 738200 -515.22213 -515.22213 5.0119866e-05 -3.7401149e-05 0.00013648445 5.1276301e-05 -515.22213 0 738209 -515.22213 -515.22213 -0.0017870023 -0.0026057087 -0.0012905141 -0.0014647841 -515.22213 0 Loop time of 0.968383 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 = -515.208607239 -515.222127501 -515.222127501 Force two-norm initial, final = 1.98112 2.60107e-06 Force max component initial, final = 1.82954 2.05707e-06 Final line search alpha, max atom move = 1 2.05707e-06 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8161 | 0.8161 | 0.8161 | 0.0 | 84.27 Neigh | 0.035856 | 0.035856 | 0.035856 | 0.0 | 3.70 Comm | 0.028524 | 0.028524 | 0.028524 | 0.0 | 2.95 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.10 Other | | 0.0868 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 738209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738209 -515.03209 -515.03209 676.48842 -38.02245 -234.25524 2301.7429 -515.03209 0 738300 -515.04537 -515.04537 -48.918804 -3.1822778 -21.778735 -121.7954 -515.04537 0 738400 -515.04541 -515.04541 8.0684409 5.3446493 -15.335716 34.19639 -515.04541 0 738500 -515.04542 -515.04542 0.13303173 0.12737902 0.065643775 0.20607239 -515.04542 0 738600 -515.04542 -515.04542 0.0019772155 0.01350198 -0.010836643 0.0032663088 -515.04542 0 738700 -515.04542 -515.04542 1.964775e-05 6.171309e-05 8.2272854e-06 -1.0997126e-05 -515.04542 0 738758 -515.04542 -515.04542 8.5276409e-08 -8.1587268e-08 7.8937919e-08 2.5847858e-07 -515.04542 0 Loop time of 0.668663 on 1 procs for 549 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 = -515.032091648 -515.045416556 -515.045416556 Force two-norm initial, final = 1.95128 2.15324e-09 Force max component initial, final = 1.817 5.3852e-10 Final line search alpha, max atom move = 1 5.3852e-10 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52948 | 0.52948 | 0.52948 | 0.0 | 79.19 Neigh | 0.060479 | 0.060479 | 0.060479 | 0.0 | 9.04 Comm | 0.021195 | 0.021195 | 0.021195 | 0.0 | 3.17 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.09 Other | | 0.05683 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 106 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 : 738758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738758 -514.84974 -514.84974 552.59843 -417.5425 -163.09073 2238.4285 -514.84974 0 738800 -514.8621 -514.8621 -11.789501 -10.054407 -0.95798659 -24.356109 -514.8621 0 738900 -514.86237 -514.86237 -2.3879144 3.4891175 -5.0231009 -5.6297597 -514.86237 0 739000 -514.86237 -514.86237 0.61258253 -0.86130935 1.0308689 1.6681881 -514.86237 0 739100 -514.86237 -514.86237 0.24998041 0.18398078 0.23881719 0.32714325 -514.86237 0 739200 -514.86237 -514.86237 -0.012917488 -0.010439149 -0.0091402286 -0.019173087 -514.86237 0 739300 -514.86237 -514.86237 -2.7234494e-05 9.6310758e-06 -7.0457467e-05 -2.087709e-05 -514.86237 0 739386 -514.86237 -514.86237 -3.8468172e-07 -2.0540054e-06 9.7424825e-07 -7.428801e-08 -514.86237 0 Loop time of 0.770268 on 1 procs for 628 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 = -514.849740604 -514.862374644 -514.862374644 Force two-norm initial, final = 1.9239 4.72124e-09 Force max component initial, final = 1.76753 1.62273e-09 Final line search alpha, max atom move = 1 1.62273e-09 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63708 | 0.63708 | 0.63708 | 0.0 | 82.71 Neigh | 0.038954 | 0.038954 | 0.038954 | 0.0 | 5.06 Comm | 0.023414 | 0.023414 | 0.023414 | 0.0 | 3.04 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.09 Other | | 0.06998 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4392 ave 4392 max 4392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 739386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739386 -514.67099 -514.67099 461.10777 -708.86908 -97.93301 2190.1254 -514.67099 0 739400 -514.68185 -514.68185 -652.02797 -298.79104 -753.02573 -904.26714 -514.68185 0 739500 -514.68302 -514.68302 -1.5527342 -4.0360384 -0.83580489 0.21364074 -514.68302 0 739600 -514.68302 -514.68302 -2.33104 -1.1266653 -4.7031552 -1.1632995 -514.68302 0 739700 -514.68302 -514.68302 0.073197465 0.23186459 0.34931196 -0.36158415 -514.68302 0 739800 -514.68302 -514.68302 0.048963465 0.071733677 0.29278121 -0.2176245 -514.68302 0 739900 -514.68302 -514.68302 0.00018180803 -0.0030797918 0.0022621341 0.0013630818 -514.68302 0 740000 -514.68302 -514.68302 0.001379689 0.00074907459 0.0017791702 0.0016108221 -514.68302 0 740100 -514.68302 -514.68302 -5.8761302e-06 -7.9411756e-06 -3.5256993e-06 -6.1615156e-06 -514.68302 0 740200 -514.68302 -514.68302 -4.4326313e-10 1.2448057e-08 -5.5516877e-09 -8.2261586e-09 -514.68302 0 740202 -514.68302 -514.68302 9.8941979e-08 4.2790728e-08 1.3721061e-07 1.168246e-07 -514.68302 0 Loop time of 0.892633 on 1 procs for 816 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 = -514.670991278 -514.683024022 -514.683024022 Force two-norm initial, final = 1.93147 1.47616e-10 Force max component initial, final = 1.72981 1.08387e-10 Final line search alpha, max atom move = 1 1.08387e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75462 | 0.75462 | 0.75462 | 0.0 | 84.54 Neigh | 0.031274 | 0.031274 | 0.031274 | 0.0 | 3.50 Comm | 0.02629 | 0.02629 | 0.02629 | 0.0 | 2.95 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.03 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.09 Other | | 0.07939 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 740202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740202 -514.50855 -514.50855 459.54083 -763.81595 -37.817691 2180.2561 -514.50855 0 740300 -514.52015 -514.52015 17.852056 -1.1312382 20.265347 34.42206 -514.52015 0 740400 -514.52017 -514.52017 1.088914 0.95359751 3.7182209 -1.4050763 -514.52017 0 740500 -514.52017 -514.52017 0.23345954 0.77201323 -0.51769068 0.44605607 -514.52017 0 740600 -514.52017 -514.52017 0.0050847508 0.0065753097 0.026074058 -0.017395115 -514.52017 0 740700 -514.52017 -514.52017 0.00031102674 -0.00065595051 0.0025420845 -0.00095305377 -514.52017 0 740800 -514.52017 -514.52017 1.1337135e-06 -7.6146667e-07 -1.1376209e-05 1.5538816e-05 -514.52017 0 740900 -514.52017 -514.52017 -1.7284144e-07 -1.1483741e-07 -2.8019348e-07 -1.2349344e-07 -514.52017 0 740945 -514.52017 -514.52017 -1.2342835e-08 -1.4763562e-08 -1.0800515e-08 -1.1464428e-08 -514.52017 0 Loop time of 0.878849 on 1 procs for 743 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 = -514.508553854 -514.520168197 -514.520168197 Force two-norm initial, final = 1.92748 2.37245e-11 Force max component initial, final = 1.72243 1.16703e-11 Final line search alpha, max atom move = 1 1.16703e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73592 | 0.73592 | 0.73592 | 0.0 | 83.74 Neigh | 0.03677 | 0.03677 | 0.03677 | 0.0 | 4.18 Comm | 0.026191 | 0.026191 | 0.026191 | 0.0 | 2.98 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.09 Other | | 0.07904 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20534 ave 20534 max 20534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20534 Ave neighs/atom = 177.017 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 : 740945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740945 -514.37368 -514.37368 475.38583 -614.39722 -15.362938 2055.9176 -514.37368 0 741000 -514.38365 -514.38365 -43.014556 -9.0216611 -6.9184999 -113.10351 -514.38365 0 741100 -514.38377 -514.38377 1.1037672 -0.2899699 3.1383658 0.46290563 -514.38377 0 741200 -514.38377 -514.38377 0.49962202 -0.85893434 0.75620047 1.6015999 -514.38377 0 741300 -514.38377 -514.38377 0.083017124 -0.055691297 0.078170732 0.22657194 -514.38377 0 741400 -514.38377 -514.38377 -0.062887606 -0.13261814 -0.015863643 -0.04018104 -514.38377 0 741500 -514.38377 -514.38377 -0.00085672061 -0.0013211696 -0.001905073 0.00065608078 -514.38377 0 741529 -514.38377 -514.38377 3.3818782e-05 -0.00011308365 0.0002026994 1.1840589e-05 -514.38377 0 Loop time of 0.68014 on 1 procs for 584 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 = -514.373679259 -514.383773889 -514.383773889 Force two-norm initial, final = 1.78824 2.71748e-07 Force max component initial, final = 1.62467 1.60217e-07 Final line search alpha, max atom move = 1 1.60217e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55155 | 0.55155 | 0.55155 | 0.0 | 81.09 Neigh | 0.048789 | 0.048789 | 0.048789 | 0.0 | 7.17 Comm | 0.021123 | 0.021123 | 0.021123 | 0.0 | 3.11 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.09 Other | | 0.05795 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 741529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741529 -514.36678 -514.36678 96.798468 19.592459 33.685998 237.11695 -514.36678 0 741600 -514.36692 -514.36692 2.5641101 1.2838499 4.3580916 2.0503889 -514.36692 0 741700 -514.36693 -514.36693 0.41399811 0.32549371 1.4584111 -0.54191054 -514.36693 0 741800 -514.36693 -514.36693 0.22426542 0.20303217 0.28600077 0.18376331 -514.36693 0 741900 -514.36693 -514.36693 0.055700969 0.044637419 0.03477627 0.087689218 -514.36693 0 742000 -514.36693 -514.36693 2.2659072e-05 0.00062022875 -0.00037555753 -0.000176694 -514.36693 0 742100 -514.36693 -514.36693 1.5037318e-06 -4.7838768e-06 5.8799731e-06 3.415099e-06 -514.36693 0 742200 -514.36693 -514.36693 -1.3993152e-07 -1.1207149e-07 -1.8115314e-07 -1.2656991e-07 -514.36693 0 742204 -514.36693 -514.36693 -2.852186e-08 -2.0304272e-08 2.6539097e-08 -9.1800405e-08 -514.36693 0 Loop time of 0.750669 on 1 procs for 675 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 = -514.366784297 -514.366926152 -514.366926152 Force two-norm initial, final = 0.200097 7.77417e-11 Force max component initial, final = 0.18744 7.25691e-11 Final line search alpha, max atom move = 1 7.25691e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64361 | 0.64361 | 0.64361 | 0.0 | 85.74 Neigh | 0.017082 | 0.017082 | 0.017082 | 0.0 | 2.28 Comm | 0.021616 | 0.021616 | 0.021616 | 0.0 | 2.88 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.10 Other | | 0.06749 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 742204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742204 -514.25235 -514.25235 409.51854 -435.516 -30.586547 1694.6582 -514.25235 0 742300 -514.2598 -514.2598 -30.449657 6.9886318 -51.435189 -46.902414 -514.2598 0 742400 -514.25982 -514.25982 8.0543688 17.758065 7.8575459 -1.4525049 -514.25982 0 742500 -514.25983 -514.25983 3.6479794 3.6524906 3.9072681 3.3841796 -514.25983 0 742600 -514.25983 -514.25983 -8.9929286 3.0695027 -15.90302 -14.145268 -514.25983 0 742700 -514.25983 -514.25983 -0.073845208 0.066000439 -0.28338218 -0.0041538802 -514.25983 0 742800 -514.25983 -514.25983 -0.0052614358 -0.00240139 -0.0075395146 -0.0058434029 -514.25983 0 742900 -514.25983 -514.25983 -8.89185e-05 -0.00023431573 -3.653662e-05 4.0968478e-06 -514.25983 0 743000 -514.25983 -514.25983 2.4410159e-07 4.9349141e-07 3.5770504e-08 2.0304286e-07 -514.25983 0 743064 -514.25983 -514.25983 3.8354872e-08 6.240818e-08 8.4752412e-09 4.4181194e-08 -514.25983 0 Loop time of 0.953498 on 1 procs for 860 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 = -514.252354469 -514.259831344 -514.259831344 Force two-norm initial, final = 1.46574 6.10874e-11 Force max component initial, final = 1.33971 4.93585e-11 Final line search alpha, max atom move = 1 4.93585e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80003 | 0.80003 | 0.80003 | 0.0 | 83.91 Neigh | 0.041457 | 0.041457 | 0.041457 | 0.0 | 4.35 Comm | 0.028335 | 0.028335 | 0.028335 | 0.0 | 2.97 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.09 Other | | 0.08265 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 743064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743064 -514.17149 -514.17149 257.13747 -325.20323 -60.856565 1157.4722 -514.17149 0 743100 -514.17528 -514.17528 -21.298343 -24.223039 -22.465866 -17.206123 -514.17528 0 743200 -514.17537 -514.17537 3.4901831 6.2417719 1.4737896 2.7549879 -514.17537 0 743300 -514.17538 -514.17538 8.8596899 14.967219 2.4245413 9.1873099 -514.17538 0 743400 -514.17538 -514.17538 -1.0451992 0.14182449 -2.1244015 -1.1530205 -514.17538 0 743500 -514.17539 -514.17539 0.18623521 0.51298027 0.18779252 -0.14206716 -514.17539 0 743600 -514.17539 -514.17539 0.038444526 -0.0062732531 0.040580863 0.081025967 -514.17539 0 743700 -514.17539 -514.17539 0.026901946 0.020465788 -0.020698362 0.080938413 -514.17539 0 743800 -514.17539 -514.17539 -0.00019318003 -0.0045843322 -0.00048732529 0.0044921174 -514.17539 0 743900 -514.17539 -514.17539 -3.385901e-06 -3.7107622e-06 -2.6175403e-06 -3.8294006e-06 -514.17539 0 743906 -514.17539 -514.17539 7.4033068e-08 4.4519165e-07 -1.7230719e-07 -5.0785256e-08 -514.17539 0 Loop time of 0.949786 on 1 procs for 842 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 = -514.171490668 -514.175385218 -514.175385218 Force two-norm initial, final = 1.01828 4.54252e-09 Force max component initial, final = 0.915305 8.23794e-10 Final line search alpha, max atom move = 1 8.23794e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79515 | 0.79515 | 0.79515 | 0.0 | 83.72 Neigh | 0.04262 | 0.04262 | 0.04262 | 0.0 | 4.49 Comm | 0.02831 | 0.02831 | 0.02831 | 0.0 | 2.98 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.09 Other | | 0.08272 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 85 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 : 743906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743906 -514.10547 -514.10547 170.56847 -170.64592 -35.814894 718.16621 -514.10547 0 744000 -514.10736 -514.10736 4.2967245 -1.613659 6.3424559 8.1613765 -514.10736 0 744100 -514.10736 -514.10736 3.4674298 7.0805221 0.65531536 2.666452 -514.10736 0 744200 -514.10736 -514.10736 -0.080151309 -0.029306785 -0.15785629 -0.05329085 -514.10736 0 744290 -514.10736 -514.10736 -0.0037307097 -0.0036856871 -0.0034372014 -0.0040692404 -514.10736 0 Loop time of 0.43016 on 1 procs for 384 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 = -514.1054664 -514.107361355 -514.107361355 Force two-norm initial, final = 0.642579 5.1859e-06 Force max component initial, final = 0.568011 3.21841e-06 Final line search alpha, max atom move = 1 3.21841e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35794 | 0.35794 | 0.35794 | 0.0 | 83.21 Neigh | 0.021735 | 0.021735 | 0.021735 | 0.0 | 5.05 Comm | 0.012799 | 0.012799 | 0.012799 | 0.0 | 2.98 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.09 Other | | 0.03725 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20278 ave 20278 max 20278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20278 Ave neighs/atom = 174.81 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 : 744290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744290 -514.05487 -514.05487 189.07132 59.179298 23.011022 485.02363 -514.05487 0 744300 -514.05584 -514.05584 -36.190323 -22.894775 -24.508238 -61.167957 -514.05584 0 744400 -514.0559 -514.0559 0.15702335 0.55110035 0.44426419 -0.52429449 -514.0559 0 744500 -514.0559 -514.0559 0.23230682 0.73632559 0.36927293 -0.40867807 -514.0559 0 744600 -514.0559 -514.0559 0.14835828 0.072642195 0.11311026 0.25932239 -514.0559 0 744700 -514.0559 -514.0559 -3.8049175e-05 0.0018746208 -0.0034083957 0.0014196273 -514.0559 0 744800 -514.0559 -514.0559 5.8793494e-07 3.5937722e-06 5.0617134e-06 -6.8916808e-06 -514.0559 0 744900 -514.0559 -514.0559 -1.4786778e-07 -2.7784224e-07 -2.193282e-07 5.3567101e-08 -514.0559 0 744932 -514.0559 -514.0559 7.4842708e-08 -6.984716e-09 3.1190179e-09 2.2839382e-07 -514.0559 0 Loop time of 0.717084 on 1 procs for 642 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 = -514.05487172 -514.055903277 -514.055903277 Force two-norm initial, final = 0.436167 1.83924e-10 Force max component initial, final = 0.383659 1.80673e-10 Final line search alpha, max atom move = 1 1.80673e-10 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61516 | 0.61516 | 0.61516 | 0.0 | 85.79 Neigh | 0.015413 | 0.015413 | 0.015413 | 0.0 | 2.15 Comm | 0.020637 | 0.020637 | 0.020637 | 0.0 | 2.88 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.09 Other | | 0.06507 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 744932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744932 -514.02385 -514.02385 179.03411 182.2095 48.407717 306.48512 -514.02385 0 745000 -514.02429 -514.02429 8.4340385 8.4502677 9.5957564 7.2560915 -514.02429 0 745100 -514.0243 -514.0243 -0.91991759 0.58131397 -1.1174526 -2.2236141 -514.0243 0 745200 -514.0243 -514.0243 0.00015610113 -0.01599379 0.031966631 -0.015504537 -514.0243 0 745300 -514.0243 -514.0243 9.3153143e-08 -2.8567169e-05 1.7877591e-05 1.0969037e-05 -514.0243 0 745387 -514.0243 -514.0243 2.531458e-07 1.6041128e-07 1.8306037e-07 4.1596576e-07 -514.0243 0 Loop time of 0.514804 on 1 procs for 455 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 = -514.023847136 -514.024295924 -514.024295924 Force two-norm initial, final = 0.313744 4.64556e-10 Force max component initial, final = 0.242463 3.29102e-10 Final line search alpha, max atom move = 1 3.29102e-10 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44528 | 0.44528 | 0.44528 | 0.0 | 86.49 Neigh | 0.0071347 | 0.0071347 | 0.0071347 | 0.0 | 1.39 Comm | 0.014592 | 0.014592 | 0.014592 | 0.0 | 2.83 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.08 Other | | 0.04728 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 745387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745387 -514.01519 -514.01519 61.886959 86.894926 9.4253376 89.340612 -514.01519 0 745400 -514.01527 -514.01527 -1.7665335 -4.9394464 0.044276211 -0.40443031 -514.01527 0 745500 -514.01527 -514.01527 -0.86592529 -1.7609308 0.43173129 -1.2685764 -514.01527 0 745600 -514.01527 -514.01527 -0.31597842 -0.34273609 -0.4925364 -0.11266277 -514.01527 0 745700 -514.01527 -514.01527 -0.18739281 -0.11821046 -0.46147918 0.017511191 -514.01527 0 745800 -514.01527 -514.01527 0.11575849 -0.033442958 0.32737544 0.053342972 -514.01527 0 745900 -514.01527 -514.01527 0.0064780619 0.034847326 -0.016511163 0.0010980226 -514.01527 0 746000 -514.01527 -514.01527 0.011799338 0.050639733 -0.0076737612 -0.0075679574 -514.01527 0 746100 -514.01527 -514.01527 0.00066665713 0.012360065 -0.010835283 0.00047518947 -514.01527 0 746116 -514.01527 -514.01527 0.018186683 0.020754948 0.021157324 0.012647777 -514.01527 0 Loop time of 0.789553 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 = -514.015187136 -514.015271161 -514.015271161 Force two-norm initial, final = 0.115452 2.55358e-05 Force max component initial, final = 0.0706861 1.67404e-05 Final line search alpha, max atom move = 1 1.67404e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68812 | 0.68812 | 0.68812 | 0.0 | 87.15 Neigh | 0.0059788 | 0.0059788 | 0.0059788 | 0.0 | 0.76 Comm | 0.022495 | 0.022495 | 0.022495 | 0.0 | 2.85 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.10 Other | | 0.07204 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 746116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746116 -514.02935 -514.02935 -104.86857 -108.75677 -52.867405 -152.98155 -514.02935 0 746200 -514.0295 -514.0295 1.2380707 7.8004991 -1.9845757 -2.1017112 -514.0295 0 746300 -514.0295 -514.0295 0.33553173 -0.081545065 1.0767076 0.011432651 -514.0295 0 746400 -514.0295 -514.0295 0.34152306 -0.34775701 0.44851306 0.92381314 -514.0295 0 746500 -514.0295 -514.0295 -0.0010684263 -0.0074830614 0.0050807629 -0.00080298035 -514.0295 0 746600 -514.0295 -514.0295 -0.00016386427 -0.00016547489 -0.00017107469 -0.00015504324 -514.0295 0 746700 -514.0295 -514.0295 -4.1770448e-07 -1.612909e-07 -1.1327227e-07 -9.7855028e-07 -514.0295 0 746780 -514.0295 -514.0295 -1.6753375e-09 5.5137168e-10 -6.6215272e-09 1.0441431e-09 -514.0295 0 Loop time of 0.722527 on 1 procs for 664 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 = -514.029350689 -514.02949751 -514.02949751 Force two-norm initial, final = 0.171837 1.79529e-11 Force max component initial, final = 0.121043 6.4302e-12 Final line search alpha, max atom move = 1 6.4302e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62829 | 0.62829 | 0.62829 | 0.0 | 86.96 Neigh | 0.0084221 | 0.0084221 | 0.0084221 | 0.0 | 1.17 Comm | 0.020447 | 0.020447 | 0.020447 | 0.0 | 2.83 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.09 Other | | 0.06461 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 746780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746780 -514.06544 -514.06544 -211.9488 -184.86287 -70.79553 -380.188 -514.06544 0 746800 -514.06603 -514.06603 -12.23583 3.6074281 -59.632837 19.317919 -514.06603 0 746900 -514.06605 -514.06605 0.27667273 0.83326556 -1.4950677 1.4918203 -514.06605 0 747000 -514.06605 -514.06605 0.097272447 0.061670998 0.18302664 0.0471197 -514.06605 0 747029 -514.06605 -514.06605 -0.031212075 -0.0883203 -0.087635104 0.082319179 -514.06605 0 Loop time of 0.322581 on 1 procs for 249 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 = -514.065438846 -514.066054815 -514.066054815 Force two-norm initial, final = 0.370446 0.000119133 Force max component initial, final = 0.300795 6.98723e-05 Final line search alpha, max atom move = 1 6.98723e-05 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2619 | 0.2619 | 0.2619 | 0.0 | 81.19 Neigh | 0.021716 | 0.021716 | 0.021716 | 0.0 | 6.73 Comm | 0.0099564 | 0.0099564 | 0.0099564 | 0.0 | 3.09 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.09 Other | | 0.02864 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 747029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747029 -514.12062 -514.12062 -225.46397 -62.249488 -21.421724 -592.72069 -514.12062 0 747100 -514.12191 -514.12191 -8.5117414 -8.7270782 10.848462 -27.656608 -514.12191 0 747200 -514.12193 -514.12193 0.97655184 3.9657823 4.7125874 -5.7487141 -514.12193 0 747300 -514.12193 -514.12193 0.45931293 0.42966213 0.27815602 0.67012063 -514.12193 0 747400 -514.12193 -514.12193 -0.28355621 -1.4913247 -0.49407047 1.1347265 -514.12193 0 747500 -514.12193 -514.12193 0.0061898265 0.014171749 0.012814352 -0.0084166214 -514.12193 0 747600 -514.12193 -514.12193 -0.0020883207 -0.0014833071 -0.0024583747 -0.0023232802 -514.12193 0 747621 -514.12193 -514.12193 -0.00030950989 -0.00012489343 -0.00039826546 -0.00040537077 -514.12193 0 Loop time of 0.707589 on 1 procs for 592 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 = -514.120618342 -514.121927489 -514.121927489 Force two-norm initial, final = 0.517791 4.70264e-07 Force max component initial, final = 0.468883 3.2066e-07 Final line search alpha, max atom move = 1 3.2066e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58562 | 0.58562 | 0.58562 | 0.0 | 82.76 Neigh | 0.038635 | 0.038635 | 0.038635 | 0.0 | 5.46 Comm | 0.021124 | 0.021124 | 0.021124 | 0.0 | 2.99 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.08 Other | | 0.06148 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20198 ave 20198 max 20198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20198 Ave neighs/atom = 174.121 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 : 747621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747621 -514.19144 -514.19144 -194.74843 174.04986 50.779904 -809.07506 -514.19144 0 747700 -514.19367 -514.19367 -3.8200896 -8.5870426 -10.633526 7.7602997 -514.19367 0 747800 -514.19371 -514.19371 -1.8402202 -3.7215037 -2.5471639 0.7480071 -514.19371 0 747900 -514.19371 -514.19371 -1.0970343 -1.5864002 -0.34025954 -1.3644432 -514.19371 0 748000 -514.19371 -514.19371 -0.38532424 -0.30209814 -0.34147401 -0.51240056 -514.19371 0 748100 -514.19371 -514.19371 -0.092144674 -0.016205022 -0.29530028 0.035071281 -514.19371 0 748200 -514.19371 -514.19371 -0.0024872248 -0.000178808 -0.0036587976 -0.0036240689 -514.19371 0 748300 -514.19371 -514.19371 -0.0039396118 -0.0068026574 -0.0008875713 -0.0041286068 -514.19371 0 748400 -514.19371 -514.19371 -1.3121297e-06 -2.1061175e-06 -9.61877e-07 -8.6839454e-07 -514.19371 0 748431 -514.19371 -514.19371 -7.1489395e-07 -1.2129625e-06 -2.3628934e-07 -6.9543e-07 -514.19371 0 Loop time of 0.932854 on 1 procs for 810 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 = -514.191440199 -514.193713148 -514.193713148 Force two-norm initial, final = 0.709695 1.12413e-09 Force max component initial, final = 0.639939 9.59206e-10 Final line search alpha, max atom move = 1 9.59206e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77467 | 0.77467 | 0.77467 | 0.0 | 83.04 Neigh | 0.049046 | 0.049046 | 0.049046 | 0.0 | 5.26 Comm | 0.027998 | 0.027998 | 0.027998 | 0.0 | 3.00 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.09 Other | | 0.08017 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 748431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748431 -514.2777 -514.2777 -231.91864 366.13039 75.792741 -1137.679 -514.2777 0 748500 -514.28182 -514.28182 -25.079298 -96.58185 35.447959 -14.104003 -514.28182 0 748600 -514.28193 -514.28193 -38.379165 -7.3838404 -32.922133 -74.83152 -514.28193 0 748700 -514.28196 -514.28196 7.1486361 17.552061 16.299302 -12.405454 -514.28196 0 748800 -514.28197 -514.28197 0.99637584 -9.2745429 9.0738017 3.1898687 -514.28197 0 748900 -514.28197 -514.28197 -0.45605288 -0.12500868 0.18907526 -1.4322252 -514.28197 0 749000 -514.28197 -514.28197 -0.10609629 0.039038638 -0.40635646 0.049028949 -514.28197 0 749100 -514.28197 -514.28197 -0.020394785 -0.030856916 -0.020875093 -0.0094523463 -514.28197 0 749200 -514.28197 -514.28197 -0.00067719051 -0.00067590684 -0.00068973428 -0.0006659304 -514.28197 0 749245 -514.28197 -514.28197 -3.0013043e-06 4.5808213e-05 -4.2960194e-05 -1.1851932e-05 -514.28197 0 Loop time of 1.03707 on 1 procs for 814 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 = -514.277700171 -514.2819675 -514.2819675 Force two-norm initial, final = 1.00882 7.95962e-08 Force max component initial, final = 0.899719 3.62151e-08 Final line search alpha, max atom move = 1 3.62151e-08 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77271 | 0.77271 | 0.77271 | 0.0 | 74.51 Neigh | 0.14621 | 0.14621 | 0.14621 | 0.0 | 14.10 Comm | 0.035558 | 0.035558 | 0.035558 | 0.0 | 3.43 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.08 Other | | 0.08158 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 284 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749245 -514.38611 -514.38611 -361.85793 483.3755 34.743667 -1603.6929 -514.38611 0 749300 -514.39384 -514.39384 -13.669082 51.043734 -64.329016 -27.721964 -514.39384 0 749400 -514.39402 -514.39402 -12.609914 -16.479466 -28.226345 6.8760699 -514.39402 0 749500 -514.39403 -514.39403 10.216797 13.19455 4.4755871 12.980255 -514.39403 0 749600 -514.39403 -514.39403 -0.31257009 -0.13508463 -0.26710991 -0.53551573 -514.39403 0 749700 -514.39403 -514.39403 0.16602031 0.22618886 0.17733592 0.094536148 -514.39403 0 749800 -514.39403 -514.39403 0.082836698 0.033867458 0.077897185 0.13674545 -514.39403 0 749900 -514.39403 -514.39403 0.030501924 0.030380835 0.041656941 0.019467996 -514.39403 0 750000 -514.39403 -514.39403 -0.00010472575 -0.00011078742 -0.00011978396 -8.3605852e-05 -514.39403 0 750100 -514.39403 -514.39403 -7.5319818e-08 -6.5406522e-07 6.4573548e-07 -2.1762971e-07 -514.39403 0 750200 -514.39403 -514.39403 1.2958955e-09 1.4059871e-08 -2.8981143e-09 -7.2740704e-09 -514.39403 0 750251 -514.39403 -514.39403 8.3498261e-10 -7.8630669e-09 1.3932417e-08 -3.5644027e-09 -514.39403 0 Loop time of 1.18833 on 1 procs for 1006 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 = -514.38610883 -514.394028066 -514.394028066 Force two-norm initial, final = 1.39895 1.49782e-11 Force max component initial, final = 1.268 1.10133e-11 Final line search alpha, max atom move = 1 1.10133e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99802 | 0.99802 | 0.99802 | 0.0 | 83.98 Neigh | 0.048764 | 0.048764 | 0.048764 | 0.0 | 4.10 Comm | 0.035133 | 0.035133 | 0.035133 | 0.0 | 2.96 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.02 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.09 Other | | 0.1051 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 750251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750251 -514.52651 -514.52651 -475.19238 598.95037 -0.64174533 -2023.8858 -514.52651 0 750300 -514.53749 -514.53749 62.784847 -29.599499 17.093351 200.86069 -514.53749 0 750400 -514.53792 -514.53792 14.153385 12.564228 12.268721 17.627205 -514.53792 0 750500 -514.53794 -514.53794 1.9180646 2.7922548 0.56824364 2.3936953 -514.53794 0 750600 -514.53794 -514.53794 -0.27850714 0.59061067 -0.47225039 -0.95388168 -514.53794 0 750700 -514.53794 -514.53794 -0.013458445 -0.015733199 -0.014336371 -0.010305764 -514.53794 0 750800 -514.53794 -514.53794 -0.00077630175 -0.0013027671 -0.00023783868 -0.00078829941 -514.53794 0 750900 -514.53794 -514.53794 -1.133712e-05 -1.7975052e-05 -5.6208134e-06 -1.0415494e-05 -514.53794 0 751000 -514.53794 -514.53794 -1.3072015e-07 -9.1334726e-08 -7.8815343e-08 -2.2201039e-07 -514.53794 0 751100 -514.53794 -514.53794 -6.5355027e-09 -1.7993259e-08 -3.2133189e-08 3.051994e-08 -514.53794 0 751107 -514.53794 -514.53794 1.7474934e-08 -1.185989e-08 4.0541725e-08 2.3742966e-08 -514.53794 0 Loop time of 1.01901 on 1 procs for 856 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 = -514.526514796 -514.537937856 -514.537937856 Force two-norm initial, final = 1.75265 3.8619e-11 Force max component initial, final = 1.59971 3.20354e-11 Final line search alpha, max atom move = 1 3.20354e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82802 | 0.82802 | 0.82802 | 0.0 | 81.26 Neigh | 0.071566 | 0.071566 | 0.071566 | 0.0 | 7.02 Comm | 0.031329 | 0.031329 | 0.031329 | 0.0 | 3.07 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.09 Other | | 0.08703 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 138 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 : 751107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751107 -514.70007 -514.70007 -498.67914 679.66608 40.333009 -2216.0365 -514.70007 0 751200 -514.71296 -514.71296 90.186172 102.39392 99.142228 69.022362 -514.71296 0 751300 -514.71305 -514.71305 0.088584761 -2.012055 -0.33460291 2.6124122 -514.71305 0 751400 -514.71305 -514.71305 0.47219861 0.81269407 0.021497785 0.58240397 -514.71305 0 751500 -514.71305 -514.71305 -0.039232173 2.9227004e-05 -0.088551376 -0.02917437 -514.71305 0 751600 -514.71305 -514.71305 -0.0024999736 0.028437556 0.0060800911 -0.042017568 -514.71305 0 751700 -514.71305 -514.71305 0.00025492995 0.0015401078 0.00069655025 -0.0014718682 -514.71305 0 751717 -514.71305 -514.71305 -9.9222116e-05 -0.00013890266 -0.00019044636 3.1682674e-05 -514.71305 0 Loop time of 0.748078 on 1 procs for 610 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 = -514.700065904 -514.713049394 -514.713049394 Force two-norm initial, final = 1.92285 2.05037e-07 Force max component initial, final = 1.75089 1.50432e-07 Final line search alpha, max atom move = 1 1.50432e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60659 | 0.60659 | 0.60659 | 0.0 | 81.09 Neigh | 0.053649 | 0.053649 | 0.053649 | 0.0 | 7.17 Comm | 0.022934 | 0.022934 | 0.022934 | 0.0 | 3.07 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.09 Other | | 0.0641 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 751717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751717 -514.89646 -514.89646 -511.22915 585.35398 125.67141 -2244.7128 -514.89646 0 751800 -514.90967 -514.90967 12.92191 19.494794 71.7572 -52.486264 -514.90967 0 751900 -514.90984 -514.90984 -5.4015349 2.7523899 -16.190016 -2.7669788 -514.90984 0 752000 -514.90985 -514.90985 3.5792264 -6.2873172 8.6926992 8.3322973 -514.90985 0 752100 -514.90985 -514.90985 0.27769645 0.095380069 0.45756435 0.28014491 -514.90985 0 752200 -514.90985 -514.90985 0.044651267 0.073235233 0.025082199 0.035636368 -514.90985 0 752300 -514.90985 -514.90985 0.014189997 0.0066384009 -0.0095476897 0.04547928 -514.90985 0 752365 -514.90985 -514.90985 -0.0043489899 -0.057353728 0.034327985 0.0099787736 -514.90985 0 Loop time of 0.771353 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 = -514.896462682 -514.909847832 -514.909847832 Force two-norm initial, final = 1.93467 5.5366e-05 Force max component initial, final = 1.7729 4.52705e-05 Final line search alpha, max atom move = 1 4.52705e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61941 | 0.61941 | 0.61941 | 0.0 | 80.30 Neigh | 0.062944 | 0.062944 | 0.062944 | 0.0 | 8.16 Comm | 0.02401 | 0.02401 | 0.02401 | 0.0 | 3.11 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.08 Other | | 0.06424 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 118 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 : 752365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752365 -515.10329 -515.10329 -547.77204 335.78703 229.01766 -2208.1208 -515.10329 0 752400 -515.1162 -515.1162 74.81943 24.476615 -0.29192775 200.2736 -515.1162 0 752500 -515.11678 -515.11678 30.007422 16.089663 49.296858 24.635745 -515.11678 0 752600 -515.11679 -515.11679 4.6802513 2.991164 5.1105924 5.9389976 -515.11679 0 752700 -515.1168 -515.1168 0.97423834 1.4343583 -0.17017971 1.6585365 -515.1168 0 752800 -515.1168 -515.1168 -2.1734718 -2.0815379 -3.8472713 -0.59160633 -515.1168 0 752900 -515.1168 -515.1168 0.0063004582 -0.017111671 0.075703086 -0.039690041 -515.1168 0 752941 -515.1168 -515.1168 0.022055439 0.044150539 -0.027573064 0.049588842 -515.1168 0 Loop time of 0.699487 on 1 procs for 576 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 = -515.103285544 -515.116796556 -515.116796556 Force two-norm initial, final = 1.88284 9.83592e-05 Force max component initial, final = 1.74345 3.91625e-05 Final line search alpha, max atom move = 1 3.91625e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56067 | 0.56067 | 0.56067 | 0.0 | 80.15 Neigh | 0.057913 | 0.057913 | 0.057913 | 0.0 | 8.28 Comm | 0.021725 | 0.021725 | 0.021725 | 0.0 | 3.11 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.08 Other | | 0.05849 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 106 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 : 752941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752941 -515.30934 -515.30934 -556.57085 70.928933 350.841 -2091.4825 -515.30934 0 753000 -515.32221 -515.32221 -13.362931 -27.713762 -3.7668735 -8.6081565 -515.32221 0 753100 -515.32232 -515.32232 1.4527738 1.2903246 1.441856 1.6261408 -515.32232 0 753200 -515.32232 -515.32232 0.21313808 2.1638988 0.11552066 -1.6400053 -515.32232 0 753300 -515.32232 -515.32232 0.012897811 -0.26417629 0.19297934 0.10989038 -515.32232 0 753400 -515.32232 -515.32232 -0.034088963 0.0085344574 -0.0013279182 -0.10947343 -515.32232 0 753500 -515.32232 -515.32232 -0.005399862 -0.01852897 -0.0090590971 0.011388482 -515.32232 0 753600 -515.32232 -515.32232 0.0086258293 0.0081696068 0.0086723264 0.0090355548 -515.32232 0 753700 -515.32232 -515.32232 -0.0013151618 -0.0022717533 -0.00024370328 -0.0014300289 -515.32232 0 753800 -515.32232 -515.32232 4.8090037e-09 -2.7785051e-09 3.6676627e-09 1.3537854e-08 -515.32232 0 753855 -515.32232 -515.32232 -1.8371492e-08 -1.7810984e-08 -2.0159543e-08 -1.7143947e-08 -515.32232 0 Loop time of 1.06581 on 1 procs for 914 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 = -515.309342714 -515.322321439 -515.322321439 Force two-norm initial, final = 1.79043 6.15039e-11 Force max component initial, final = 1.65088 1.59071e-11 Final line search alpha, max atom move = 1 1.59071e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90393 | 0.90393 | 0.90393 | 0.0 | 84.81 Neigh | 0.035849 | 0.035849 | 0.035849 | 0.0 | 3.36 Comm | 0.030827 | 0.030827 | 0.030827 | 0.0 | 2.89 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.09 Other | | 0.09409 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 753855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753855 -515.50298 -515.50298 -519.444 -129.97873 480.21179 -1908.5651 -515.50298 0 753900 -515.51441 -515.51441 28.274041 -14.037081 59.380013 39.47919 -515.51441 0 754000 -515.5146 -515.5146 7.8838906 6.1287061 6.4267613 11.096204 -515.5146 0 754100 -515.51461 -515.51461 -4.3866141 -5.7594683 -5.9846816 -1.4156924 -515.51461 0 754200 -515.51461 -515.51461 -1.4418026 -1.7258856 -3.9773693 1.3778469 -515.51461 0 754300 -515.51461 -515.51461 0.00076916044 0.00093788326 0.0021722043 -0.0008026063 -515.51461 0 754400 -515.51461 -515.51461 0.00013287695 0.0003320678 -0.00011438332 0.00018094639 -515.51461 0 754500 -515.51461 -515.51461 3.2419064e-05 2.2707879e-05 3.5050226e-05 3.9499086e-05 -515.51461 0 754600 -515.51461 -515.51461 1.0641269e-09 7.2735242e-09 1.8129125e-08 -2.2210268e-08 -515.51461 0 754618 -515.51461 -515.51461 3.0913288e-08 -3.6429211e-08 -5.2053063e-08 1.8122214e-07 -515.51461 0 Loop time of 0.945374 on 1 procs for 763 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 = -515.502984733 -515.514610476 -515.514610476 Force two-norm initial, final = 1.66785 2.06856e-10 Force max component initial, final = 1.50611 1.43039e-10 Final line search alpha, max atom move = 1 1.43039e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74872 | 0.74872 | 0.74872 | 0.0 | 79.20 Neigh | 0.087424 | 0.087424 | 0.087424 | 0.0 | 9.25 Comm | 0.02961 | 0.02961 | 0.02961 | 0.0 | 3.13 Output | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.04 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.09 Other | | 0.07837 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 157 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754618 -515.67214 -515.67214 -422.82177 -256.14033 590.0081 -1602.3331 -515.67214 0 754700 -515.68135 -515.68135 61.334667 67.70889 84.110726 32.184386 -515.68135 0 754800 -515.68142 -515.68142 13.772724 2.0280441 -0.81747977 40.107607 -515.68142 0 754900 -515.68143 -515.68143 4.079174 0.3619209 0.13572703 11.739874 -515.68143 0 755000 -515.68144 -515.68144 -0.037196011 1.1524607 0.34924173 -1.6132904 -515.68144 0 755100 -515.68144 -515.68144 0.022144701 -0.0074475409 0.084286904 -0.010405261 -515.68144 0 755200 -515.68144 -515.68144 0.061514986 0.021856029 0.10884544 0.053843485 -515.68144 0 755300 -515.68144 -515.68144 0.0007658385 0.00047086718 0.00083839597 0.00098825237 -515.68144 0 755398 -515.68144 -515.68144 8.7917027e-08 7.361295e-07 8.7339376e-07 -1.3457722e-06 -515.68144 0 Loop time of 1.04207 on 1 procs for 780 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 = -515.672141788 -515.681436765 -515.681436765 Force two-norm initial, final = 1.46251 1.9425e-09 Force max component initial, final = 1.26417 1.06199e-09 Final line search alpha, max atom move = 1 1.06199e-09 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75444 | 0.75444 | 0.75444 | 0.0 | 72.40 Neigh | 0.17163 | 0.17163 | 0.17163 | 0.0 | 16.47 Comm | 0.035989 | 0.035989 | 0.035989 | 0.0 | 3.45 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.08 Other | | 0.07904 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20146 ave 20146 max 20146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20146 Ave neighs/atom = 173.672 Neighbor list builds = 349 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755398 -515.80378 -515.80378 -313.13499 -348.57919 647.3577 -1238.1835 -515.80378 0 755400 -515.80425 -515.80425 -247.10512 -285.30586 -469.82732 13.817837 -515.80425 0 755500 -515.81023 -515.81023 -24.744961 -14.730661 -45.645021 -13.8592 -515.81023 0 755600 -515.81025 -515.81025 1.7367304 1.5507944 2.7719551 0.88744189 -515.81025 0 755700 -515.81025 -515.81025 0.1445508 0.024630944 -0.14972125 0.55874271 -515.81025 0 755800 -515.81025 -515.81025 -0.19576704 -0.46393839 0.41131428 -0.53467702 -515.81025 0 755900 -515.81025 -515.81025 -0.00010016434 -0.00017300039 -0.00069984718 0.00057235455 -515.81025 0 756000 -515.81025 -515.81025 7.7356209e-06 7.4481974e-05 -1.9885335e-05 -3.1389777e-05 -515.81025 0 756100 -515.81025 -515.81025 -1.4299218e-06 -5.4981871e-07 -1.2926749e-06 -2.4472718e-06 -515.81025 0 756200 -515.81025 -515.81025 -7.3281632e-09 -2.8564879e-10 -2.1788265e-09 -1.9520014e-08 -515.81025 0 756246 -515.81025 -515.81025 1.1960325e-09 4.3663625e-09 1.0120889e-09 -1.7903538e-09 -515.81025 0 Loop time of 0.993249 on 1 procs for 848 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 = -515.803775196 -515.81025282 -515.81025282 Force two-norm initial, final = 1.21638 5.90867e-12 Force max component initial, final = 0.976714 3.44418e-12 Final line search alpha, max atom move = 1 3.44418e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82133 | 0.82133 | 0.82133 | 0.0 | 82.69 Neigh | 0.055615 | 0.055615 | 0.055615 | 0.0 | 5.60 Comm | 0.03023 | 0.03023 | 0.03023 | 0.0 | 3.04 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.09 Other | | 0.08501 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 Neighbor list builds = 108 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 : 756246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756246 -515.88733 -515.88733 -170.31418 -372.32122 655.84936 -794.47068 -515.88733 0 756300 -515.8906 -515.8906 5.4296797 49.317628 -46.840463 13.811874 -515.8906 0 756400 -515.89066 -515.89066 -2.8811212 -6.2534897 -0.76898081 -1.620893 -515.89066 0 756500 -515.89066 -515.89066 -0.0060674768 -0.017200061 0.0099487254 -0.010951094 -515.89066 0 756545 -515.89066 -515.89066 0.0058180661 0.009708141 0.0083563526 -0.00061029534 -515.89066 0 Loop time of 0.337805 on 1 procs for 299 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 = -515.887327635 -515.890655703 -515.890655703 Force two-norm initial, final = 0.915948 1.08645e-05 Force max component initial, final = 0.626628 7.65775e-06 Final line search alpha, max atom move = 1 7.65775e-06 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28017 | 0.28017 | 0.28017 | 0.0 | 82.94 Neigh | 0.018407 | 0.018407 | 0.018407 | 0.0 | 5.45 Comm | 0.010149 | 0.010149 | 0.010149 | 0.0 | 3.00 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.09 Other | | 0.02869 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 756545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756545 -515.91916 -515.91916 -10.267794 -444.39261 644.70283 -231.1136 -515.91916 0 756600 -515.92008 -515.92008 16.37798 8.5818052 34.924607 5.6275265 -515.92008 0 756700 -515.92008 -515.92008 -0.48739688 -0.28492259 0.039109899 -1.216378 -515.92008 0 756800 -515.92008 -515.92008 -0.98584127 -0.89509289 -0.33495479 -1.7274761 -515.92008 0 756900 -515.92008 -515.92008 0.008887846 0.012673945 0.01168492 0.0023046727 -515.92008 0 757000 -515.92008 -515.92008 -0.00030135702 -0.0034932621 0.003546548 -0.0009573569 -515.92008 0 757043 -515.92008 -515.92008 -8.8434728e-07 5.4609144e-06 -3.442509e-06 -4.6714472e-06 -515.92008 0 Loop time of 0.568856 on 1 procs for 498 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 = -515.919161808 -515.920081949 -515.920081949 Force two-norm initial, final = 0.662351 1.3681e-07 Force max component initial, final = 0.508471 2.7064e-08 Final line search alpha, max atom move = 1 2.7064e-08 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47504 | 0.47504 | 0.47504 | 0.0 | 83.51 Neigh | 0.027139 | 0.027139 | 0.027139 | 0.0 | 4.77 Comm | 0.016765 | 0.016765 | 0.016765 | 0.0 | 2.95 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.08 Other | | 0.04929 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 51 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 : 757043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757043 -515.90632 -515.90632 -2.9697958 -727.99206 598.34754 120.73513 -515.90632 0 757100 -515.90668 -515.90668 -2.5131425 -5.92882 -1.2693854 -0.34122205 -515.90668 0 757200 -515.90668 -515.90668 0.031695878 -0.035256788 -0.038445807 0.16879023 -515.90668 0 757300 -515.90668 -515.90668 -0.0011326957 0.0024270799 0.004806103 -0.01063127 -515.90668 0 757400 -515.90668 -515.90668 0.00012446895 0.0069205936 -0.0046369385 -0.0019102482 -515.90668 0 757500 -515.90668 -515.90668 -1.3139871e-07 -5.7679246e-07 5.3175486e-07 -3.4915853e-07 -515.90668 0 757563 -515.90668 -515.90668 -4.1818293e-09 -3.7692613e-09 1.1596092e-08 -2.0372319e-08 -515.90668 0 Loop time of 0.579279 on 1 procs for 520 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 = -515.906323864 -515.906680854 -515.906680854 Force two-norm initial, final = 0.753245 2.27288e-11 Force max component initial, final = 0.574162 1.60667e-11 Final line search alpha, max atom move = 1 1.60667e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49807 | 0.49807 | 0.49807 | 0.0 | 85.98 Neigh | 0.012494 | 0.012494 | 0.012494 | 0.0 | 2.16 Comm | 0.016365 | 0.016365 | 0.016365 | 0.0 | 2.83 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.09 Other | | 0.05172 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 757563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757563 -515.86179 -515.86179 -107.97615 -1023.296 528.53412 170.83344 -515.86179 0 757600 -515.86251 -515.86251 -5.2504879 -0.72209754 -3.8315553 -11.197811 -515.86251 0 757700 -515.86253 -515.86253 -1.2208566 -0.92569216 -2.4898418 -0.24703585 -515.86253 0 757800 -515.86253 -515.86253 -0.60610089 -1.6416485 1.1918201 -1.3684742 -515.86253 0 757900 -515.86253 -515.86253 -0.21500488 -0.25870563 0.30765182 -0.69396083 -515.86253 0 758000 -515.86253 -515.86253 -0.00060221993 -0.0031819189 -0.0061254093 0.0075006684 -515.86253 0 758100 -515.86253 -515.86253 -0.00040284896 -0.0028249466 0.0059347229 -0.0043183232 -515.86253 0 758200 -515.86253 -515.86253 -0.00062154918 0.00039040535 0.0084022599 -0.010657313 -515.86253 0 758300 -515.86253 -515.86253 0.00018161939 -0.00084908074 0.0016391002 -0.00024516134 -515.86253 0 758400 -515.86253 -515.86253 -1.9369777e-07 -2.2493147e-07 -1.1517012e-07 -2.4099172e-07 -515.86253 0 758427 -515.86253 -515.86253 2.1846993e-09 9.0600225e-09 1.1526487e-08 -1.4032411e-08 -515.86253 0 Loop time of 1.01496 on 1 procs for 864 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 = -515.861788546 -515.862529817 -515.862529817 Force two-norm initial, final = 0.927789 2.35506e-11 Force max component initial, final = 0.807057 1.10655e-11 Final line search alpha, max atom move = 1 1.10655e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8586 | 0.8586 | 0.8586 | 0.0 | 84.59 Neigh | 0.035673 | 0.035673 | 0.035673 | 0.0 | 3.51 Comm | 0.029231 | 0.029231 | 0.029231 | 0.0 | 2.88 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.09 Other | | 0.09036 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 758427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758427 -515.79539 -515.79539 -80.804683 -980.59433 497.99613 240.18415 -515.79539 0 758500 -515.79637 -515.79637 0.70280404 -3.2261734 0.69651021 4.6380754 -515.79637 0 758600 -515.79638 -515.79638 0.040086604 0.44298706 -0.40265271 0.079925467 -515.79638 0 758700 -515.79638 -515.79638 -0.017569872 -0.10887865 0.041935976 0.014233062 -515.79638 0 758800 -515.79638 -515.79638 -0.081439949 -0.087880125 0.13688956 -0.29332928 -515.79638 0 758900 -515.79638 -515.79638 0.00085881086 0.0036587147 0.0033942252 -0.0044765073 -515.79638 0 759000 -515.79638 -515.79638 -3.0932128e-06 -2.2130012e-06 -3.406159e-06 -3.6604781e-06 -515.79638 0 759100 -515.79638 -515.79638 2.4443232e-08 2.8271281e-08 1.2119087e-08 3.2939327e-08 -515.79638 0 759102 -515.79638 -515.79638 8.7379088e-09 -5.0671765e-08 1.4367535e-07 -6.6789858e-08 -515.79638 0 Loop time of 0.753493 on 1 procs for 675 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 = -515.795390673 -515.796375134 -515.796375134 Force two-norm initial, final = 0.904972 1.34389e-10 Force max component initial, final = 0.773318 1.13267e-10 Final line search alpha, max atom move = 1 1.13267e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64914 | 0.64914 | 0.64914 | 0.0 | 86.15 Neigh | 0.015214 | 0.015214 | 0.015214 | 0.0 | 2.02 Comm | 0.021304 | 0.021304 | 0.021304 | 0.0 | 2.83 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.09 Other | | 0.06701 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20170 ave 20170 max 20170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20170 Ave neighs/atom = 173.879 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 : 759102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759102 -515.71443 -515.71443 90.583777 -609.70745 480.21798 401.2408 -515.71443 0 759200 -515.71574 -515.71574 0.054181855 1.9382538 -1.3346499 -0.44105837 -515.71574 0 759300 -515.71574 -515.71574 1.1361495 0.67729794 0.429265 2.3018854 -515.71574 0 759400 -515.71574 -515.71574 0.81503848 0.60644153 0.4048156 1.4338583 -515.71574 0 759500 -515.71574 -515.71574 -0.015426456 0.064255857 -0.047614961 -0.062920263 -515.71574 0 759561 -515.71574 -515.71574 -0.042870723 -0.031486119 -0.042336829 -0.05478922 -515.71574 0 Loop time of 0.496001 on 1 procs for 459 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 = -515.714427098 -515.715743225 -515.715743225 Force two-norm initial, final = 0.721774 6.05423e-05 Force max component initial, final = 0.480793 4.32018e-05 Final line search alpha, max atom move = 1 4.32018e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42425 | 0.42425 | 0.42425 | 0.0 | 85.53 Neigh | 0.014252 | 0.014252 | 0.014252 | 0.0 | 2.87 Comm | 0.014057 | 0.014057 | 0.014057 | 0.0 | 2.83 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.09 Other | | 0.04291 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20342 ave 20342 max 20342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20342 Ave neighs/atom = 175.362 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 : 759561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759561 -515.62735 -515.62735 311.16245 -142.24032 445.65687 630.07081 -515.62735 0 759600 -515.62899 -515.62899 -4.8665033 -7.6666595 -4.6689589 -2.2638915 -515.62899 0 759700 -515.62903 -515.62903 5.509246 9.0738041 2.7242136 4.7297202 -515.62903 0 759800 -515.62903 -515.62903 -0.50308989 -1.5345721 0.87418215 -0.84887968 -515.62903 0 759900 -515.62903 -515.62903 -0.0090964926 -0.0048280849 -0.0050584066 -0.017402986 -515.62903 0 760000 -515.62903 -515.62903 -1.2447332e-06 -1.2136411e-06 -1.2803946e-06 -1.2401639e-06 -515.62903 0 760060 -515.62903 -515.62903 -2.954581e-08 -7.7343598e-08 1.7134191e-08 -2.8428023e-08 -515.62903 0 Loop time of 0.577355 on 1 procs for 499 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 = -515.627347156 -515.629029216 -515.629029216 Force two-norm initial, final = 0.663244 7.88984e-11 Force max component initial, final = 0.496856 6.10029e-11 Final line search alpha, max atom move = 1 6.10029e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49055 | 0.49055 | 0.49055 | 0.0 | 84.97 Neigh | 0.01831 | 0.01831 | 0.01831 | 0.0 | 3.17 Comm | 0.016767 | 0.016767 | 0.016767 | 0.0 | 2.90 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.09 Other | | 0.05111 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20322 ave 20322 max 20322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20322 Ave neighs/atom = 175.19 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 : 760060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760060 -515.54521 -515.54521 441.73455 184.19444 366.44139 774.56782 -515.54521 0 760100 -515.54682 -515.54682 -51.357103 -42.191836 -94.383432 -17.49604 -515.54682 0 760200 -515.54688 -515.54688 -4.4735885 -2.4634893 -6.4938942 -4.463382 -515.54688 0 760300 -515.54688 -515.54688 3.1187159 0.81297193 6.5051474 2.0380282 -515.54688 0 760400 -515.54688 -515.54688 0.075247972 0.13924805 0.055613529 0.030882334 -515.54688 0 760500 -515.54688 -515.54688 -0.00089219705 0.00027107457 0.0012052601 -0.0041529258 -515.54688 0 760600 -515.54688 -515.54688 -1.8532512e-06 -2.6281222e-06 -5.2084591e-06 2.2768277e-06 -515.54688 0 760700 -515.54688 -515.54688 1.9442683e-08 8.0982362e-08 3.0809305e-08 -5.3463618e-08 -515.54688 0 760726 -515.54688 -515.54688 1.8673485e-07 3.2828138e-07 6.0931949e-08 1.7099123e-07 -515.54688 0 Loop time of 0.781658 on 1 procs for 666 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 = -515.545210162 -515.546882803 -515.546882803 Force two-norm initial, final = 0.726225 2.97331e-10 Force max component initial, final = 0.610877 2.58941e-10 Final line search alpha, max atom move = 1 2.58941e-10 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65909 | 0.65909 | 0.65909 | 0.0 | 84.32 Neigh | 0.028939 | 0.028939 | 0.028939 | 0.0 | 3.70 Comm | 0.022834 | 0.022834 | 0.022834 | 0.0 | 2.92 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.09 Other | | 0.06995 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20318 ave 20318 max 20318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20318 Ave neighs/atom = 175.155 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 : 760726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760726 -515.48 -515.48 400.76611 241.98475 240.2327 720.08088 -515.48 0 760800 -515.48108 -515.48108 9.2544063 5.0935606 8.6089992 14.060659 -515.48108 0 760900 -515.48109 -515.48109 5.258309 10.001896 7.0378716 -1.2648406 -515.48109 0 761000 -515.48109 -515.48109 -2.2366926 -3.2478694 -2.6317868 -0.83042156 -515.48109 0 761100 -515.48109 -515.48109 0.098836205 0.27633506 0.2087194 -0.18854585 -515.48109 0 761200 -515.48109 -515.48109 -0.0059955872 -0.0077687109 -0.012929806 0.002711755 -515.48109 0 761300 -515.48109 -515.48109 -0.00064770972 -0.00060557323 0.0012553195 -0.0025928754 -515.48109 0 761400 -515.48109 -515.48109 0.00010438688 0.00015745439 8.3484136e-05 7.2222112e-05 -515.48109 0 761451 -515.48109 -515.48109 -1.0707104e-05 -9.2664727e-06 -9.6462178e-06 -1.320862e-05 -515.48109 0 Loop time of 0.81948 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 = -515.480000115 -515.481090035 -515.481090035 Force two-norm initial, final = 0.649361 1.49152e-08 Force max component initial, final = 0.568021 1.04199e-08 Final line search alpha, max atom move = 1 1.04199e-08 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69235 | 0.69235 | 0.69235 | 0.0 | 84.49 Neigh | 0.029515 | 0.029515 | 0.029515 | 0.0 | 3.60 Comm | 0.024086 | 0.024086 | 0.024086 | 0.0 | 2.94 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.09 Other | | 0.07263 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20306 ave 20306 max 20306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20306 Ave neighs/atom = 175.052 Neighbor list builds = 60 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 : 761451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761451 -515.44135 -515.44135 258.99461 159.9114 89.23195 527.84048 -515.44135 0 761500 -515.44177 -515.44177 -14.889605 -20.718009 -27.77389 3.8230817 -515.44177 0 761600 -515.44178 -515.44178 0.28639266 1.1703733 -0.15465991 -0.15653538 -515.44178 0 761700 -515.44178 -515.44178 0.0018402797 -0.00029944367 -0.0016885273 0.0075088099 -515.44178 0 761800 -515.44178 -515.44178 -0.00029540359 0.00086001682 -0.0031992984 0.0014530708 -515.44178 0 761849 -515.44178 -515.44178 -0.00022581188 -0.00021833843 -0.00022242895 -0.00023666827 -515.44178 0 Loop time of 0.480746 on 1 procs for 398 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 = -515.441349832 -515.441783849 -515.441783849 Force two-norm initial, final = 0.449081 3.09888e-07 Force max component initial, final = 0.41646 1.8673e-07 Final line search alpha, max atom move = 1 1.8673e-07 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40053 | 0.40053 | 0.40053 | 0.0 | 83.31 Neigh | 0.021982 | 0.021982 | 0.021982 | 0.0 | 4.57 Comm | 0.014294 | 0.014294 | 0.014294 | 0.0 | 2.97 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.09 Other | | 0.04341 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 761849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761849 -515.43379 -515.43379 138.86796 137.00867 -62.29829 341.89351 -515.43379 0 761900 -515.43395 -515.43395 44.584499 59.286195 30.684615 43.782686 -515.43395 0 762000 -515.43395 -515.43395 0.44026256 0.73532162 0.30698878 0.27847729 -515.43395 0 762100 -515.43396 -515.43396 0.30344115 -0.51126926 0.88988439 0.53170832 -515.43396 0 762200 -515.43396 -515.43396 0.20961271 0.1884509 0.18163506 0.25875218 -515.43396 0 762300 -515.43396 -515.43396 0.0001003092 -0.0011978491 0.00059257077 0.00090620597 -515.43396 0 762400 -515.43396 -515.43396 0.00019781715 0.00017772204 0.00026341405 0.00015231537 -515.43396 0 762500 -515.43396 -515.43396 1.7013846e-06 3.6319267e-06 8.2047898e-06 -6.7325627e-06 -515.43396 0 762600 -515.43396 -515.43396 -1.1339823e-07 7.4518715e-08 -1.1193987e-07 -3.0277352e-07 -515.43396 0 762611 -515.43396 -515.43396 5.058941e-09 -6.7167086e-09 8.2840808e-09 1.3609451e-08 -515.43396 0 Loop time of 0.876894 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 = -515.433785226 -515.433955277 -515.433955277 Force two-norm initial, final = 0.297743 3.75324e-11 Force max component initial, final = 0.269787 1.07389e-11 Final line search alpha, max atom move = 1 1.07389e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75461 | 0.75461 | 0.75461 | 0.0 | 86.05 Neigh | 0.015247 | 0.015247 | 0.015247 | 0.0 | 1.74 Comm | 0.025102 | 0.025102 | 0.025102 | 0.0 | 2.86 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.09 Other | | 0.08097 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4408 ave 4408 max 4408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 762611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762611 -515.45558 -515.45558 -52.187258 2.9970734 -208.0897 48.530856 -515.45558 0 762700 -515.45588 -515.45588 0.052358202 -6.3213255 10.030059 -3.5516589 -515.45588 0 762800 -515.45589 -515.45589 -0.055249907 0.39386438 -0.086851057 -0.47276304 -515.45589 0 762884 -515.45589 -515.45589 0.0064064328 0.023901302 -0.055246921 0.050564918 -515.45589 0 Loop time of 0.321518 on 1 procs for 273 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 = -515.455584406 -515.455891354 -515.455891354 Force two-norm initial, final = 0.18907 7.18793e-05 Force max component initial, final = 0.164215 4.36e-05 Final line search alpha, max atom move = 1 4.36e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25698 | 0.25698 | 0.25698 | 0.0 | 79.93 Neigh | 0.027225 | 0.027225 | 0.027225 | 0.0 | 8.47 Comm | 0.010012 | 0.010012 | 0.010012 | 0.0 | 3.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.08 Other | | 0.027 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 762884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762884 -515.49919 -515.49919 -333.49884 -273.41763 -347.89512 -379.18379 -515.49919 0 762900 -515.50003 -515.50003 9.8144282 -21.338979 -21.00401 71.786274 -515.50003 0 763000 -515.50015 -515.50015 -5.4530781 -2.7180566 3.9087223 -17.5499 -515.50015 0 763100 -515.50016 -515.50016 -3.1905957 2.0878512 0.738531 -12.398169 -515.50016 0 763200 -515.50017 -515.50017 4.6146375 3.6696179 3.9454386 6.228856 -515.50017 0 763300 -515.50017 -515.50017 0.29367484 0.62206645 0.17005153 0.088906543 -515.50017 0 763400 -515.50017 -515.50017 -5.1438025e-05 0.044647362 -0.022265198 -0.022536478 -515.50017 0 763469 -515.50017 -515.50017 -0.00095891876 0.00088300241 0.0012678817 -0.0050276404 -515.50017 0 Loop time of 0.760826 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 = -515.499190513 -515.500173104 -515.500173104 Force two-norm initial, final = 0.48679 4.32837e-06 Force max component initial, final = 0.299224 3.96698e-06 Final line search alpha, max atom move = 1 3.96698e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56384 | 0.56384 | 0.56384 | 0.0 | 74.11 Neigh | 0.11054 | 0.11054 | 0.11054 | 0.0 | 14.53 Comm | 0.025939 | 0.025939 | 0.025939 | 0.0 | 3.41 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.08 Other | | 0.05976 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 Neighbor list builds = 216 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763469 -515.55559 -515.55559 -483.14152 -324.65049 -464.25474 -660.51933 -515.55559 0 763500 -515.55717 -515.55717 9.3251071 13.96333 -38.850759 52.86275 -515.55717 0 763600 -515.55736 -515.55736 0.45897999 -4.6134701 -5.0632511 11.053661 -515.55736 0 763700 -515.55736 -515.55736 3.7662207 4.6438786 5.3255985 1.329185 -515.55736 0 763800 -515.55736 -515.55736 -1.5857254 -1.623652 -1.6272753 -1.506249 -515.55736 0 763900 -515.55736 -515.55736 -0.11831024 0.11233635 0.45542429 -0.92269135 -515.55736 0 764000 -515.55736 -515.55736 -0.0070688193 -0.019314419 -0.029219956 0.027327917 -515.55736 0 764100 -515.55736 -515.55736 -0.0028925715 -0.0051324155 0.00017059602 -0.003715895 -515.55736 0 764200 -515.55736 -515.55736 -1.8518528e-05 0.00027424178 -0.00023943913 -9.0358241e-05 -515.55736 0 764300 -515.55736 -515.55736 1.9066216e-08 2.7641967e-08 2.4967964e-08 4.5887164e-09 -515.55736 0 764329 -515.55736 -515.55736 8.7928787e-09 1.629973e-08 9.4853849e-09 5.9352068e-10 -515.55736 0 Loop time of 1.03732 on 1 procs for 860 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 = -515.555588398 -515.557363725 -515.557363725 Force two-norm initial, final = 0.717947 1.92237e-11 Force max component initial, final = 0.521134 1.28576e-11 Final line search alpha, max atom move = 1 1.28576e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85224 | 0.85224 | 0.85224 | 0.0 | 82.16 Neigh | 0.061534 | 0.061534 | 0.061534 | 0.0 | 5.93 Comm | 0.031497 | 0.031497 | 0.031497 | 0.0 | 3.04 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.09 Other | | 0.09094 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20266 ave 20266 max 20266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20266 Ave neighs/atom = 174.707 Neighbor list builds = 120 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 : 764329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764329 -515.61654 -515.61654 -450.53876 -60.786609 -543.37706 -747.4526 -515.61654 0 764400 -515.61858 -515.61858 -51.555781 -34.966041 -38.208677 -81.492626 -515.61858 0 764500 -515.61862 -515.61862 3.4976337 1.4146735 4.6950551 4.3831725 -515.61862 0 764600 -515.61862 -515.61862 0.042986166 -0.21080043 0.081061119 0.25869781 -515.61862 0 764700 -515.61862 -515.61862 0.37738531 0.36392762 0.25512133 0.51310698 -515.61862 0 764800 -515.61862 -515.61862 0.00052283067 -0.002103618 -0.00040408448 0.0040761945 -515.61862 0 764900 -515.61862 -515.61862 2.345321e-07 -8.0196539e-08 -8.5693275e-07 1.6407256e-06 -515.61862 0 765000 -515.61862 -515.61862 -3.3673791e-07 -3.3459533e-07 -4.8029478e-07 -1.9532363e-07 -515.61862 0 765022 -515.61862 -515.61862 5.333928e-09 -3.6973338e-09 1.0297919e-08 9.4011992e-09 -515.61862 0 Loop time of 0.794434 on 1 procs for 693 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 = -515.616541098 -515.618624383 -515.618624383 Force two-norm initial, final = 0.763164 2.4875e-11 Force max component initial, final = 0.589559 8.12114e-12 Final line search alpha, max atom move = 1 8.12114e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66324 | 0.66324 | 0.66324 | 0.0 | 83.49 Neigh | 0.035899 | 0.035899 | 0.035899 | 0.0 | 4.52 Comm | 0.023784 | 0.023784 | 0.023784 | 0.0 | 2.99 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.10 Other | | 0.07057 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20266 ave 20266 max 20266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20266 Ave neighs/atom = 174.707 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 : 765022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765022 -515.67425 -515.67425 -311.61437 360.53742 -585.84721 -709.53333 -515.67425 0 765100 -515.67619 -515.67619 19.200036 8.4447494 29.233247 19.922111 -515.67619 0 765200 -515.67622 -515.67622 -0.49743202 -2.843289 3.9637803 -2.6127874 -515.67622 0 765300 -515.67622 -515.67622 -0.14800703 -0.4877159 -0.17588598 0.21958079 -515.67622 0 765400 -515.67622 -515.67622 -0.02945342 0.006661483 -0.086779362 -0.0082423798 -515.67622 0 765500 -515.67622 -515.67622 -0.082208401 -0.040900224 -0.097110099 -0.10861488 -515.67622 0 765600 -515.67622 -515.67622 -0.0014495728 -0.0013164896 -0.0037625682 0.00073033937 -515.67622 0 765700 -515.67622 -515.67622 -0.0011089258 -0.0016063025 -0.00048301352 -0.0012374614 -515.67622 0 765800 -515.67622 -515.67622 -2.5019816e-07 -4.4786598e-06 4.175091e-06 -4.4702567e-07 -515.67622 0 765868 -515.67622 -515.67622 4.2574594e-08 3.0949636e-08 5.3463297e-08 4.3310849e-08 -515.67622 0 Loop time of 0.971529 on 1 procs for 846 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 = -515.674253887 -515.676216994 -515.676216994 Force two-norm initial, final = 0.805826 5.97262e-11 Force max component initial, final = 0.559499 4.21567e-11 Final line search alpha, max atom move = 1 4.21567e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81312 | 0.81312 | 0.81312 | 0.0 | 83.70 Neigh | 0.04047 | 0.04047 | 0.04047 | 0.0 | 4.17 Comm | 0.028873 | 0.028873 | 0.028873 | 0.0 | 2.97 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.09 Other | | 0.08801 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 74 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 : 765868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765868 -515.72193 -515.72193 -176.50005 705.06812 -614.26639 -620.30189 -515.72193 0 765900 -515.72339 -515.72339 5.7831218 -14.463724 63.493437 -31.680348 -515.72339 0 766000 -515.72357 -515.72357 24.93215 39.202669 33.70317 1.8906123 -515.72357 0 766100 -515.7236 -515.7236 16.373142 24.982737 23.746869 0.38981947 -515.7236 0 766200 -515.72361 -515.72361 10.539518 13.754321 13.672334 4.1918979 -515.72361 0 766300 -515.72361 -515.72361 0.45810194 0.65355488 0.34947068 0.37128025 -515.72361 0 766400 -515.72361 -515.72361 1.6419048 0.94777171 2.7239766 1.253966 -515.72361 0 766500 -515.72361 -515.72361 0.22861036 0.35019714 0.0099463423 0.3256876 -515.72361 0 766600 -515.72361 -515.72361 -0.010744573 -0.010124918 -0.01103521 -0.011073592 -515.72361 0 766700 -515.72361 -515.72361 -7.2478377e-07 2.971919e-07 -1.5087513e-06 -9.6279191e-07 -515.72361 0 766800 -515.72361 -515.72361 -1.2098726e-08 -7.7795818e-08 5.7771654e-08 -1.6272014e-08 -515.72361 0 766825 -515.72361 -515.72361 2.7088576e-10 1.8554637e-08 -1.6397075e-08 -1.344905e-09 -515.72361 0 Loop time of 1.19796 on 1 procs for 957 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 = -515.721933536 -515.723612887 -515.723612887 Force two-norm initial, final = 0.902008 2.56923e-11 Force max component initial, final = 0.555863 1.46208e-11 Final line search alpha, max atom move = 1 1.46208e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8707 | 0.8707 | 0.8707 | 0.0 | 72.68 Neigh | 0.19156 | 0.19156 | 0.19156 | 0.0 | 15.99 Comm | 0.041832 | 0.041832 | 0.041832 | 0.0 | 3.49 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.08 Other | | 0.09266 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 388 Dangerous builds = 325 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766825 -515.75244 -515.75244 -126.00737 764.76691 -654.61889 -488.17012 -515.75244 0 766900 -515.75358 -515.75358 -54.066941 -66.827992 -50.960318 -44.412514 -515.75358 0 767000 -515.75364 -515.75364 -9.0767916 -2.7151311 -1.5791839 -22.93606 -515.75364 0 767100 -515.75365 -515.75365 -3.4678038 4.4682446 3.8806966 -18.752353 -515.75365 0 767200 -515.75365 -515.75365 0.35797999 0.56500676 0.097028975 0.41190422 -515.75365 0 767300 -515.75366 -515.75366 -1.1500109 -0.77505733 -0.92924189 -1.7457335 -515.75366 0 767400 -515.75366 -515.75366 0.1091198 0.099939914 0.099196408 0.12822307 -515.75366 0 767500 -515.75366 -515.75366 -0.010573668 -0.014287129 -0.0091442739 -0.0082896013 -515.75366 0 767600 -515.75366 -515.75366 -9.4968602e-05 0.0016633757 -0.0015317342 -0.00041654731 -515.75366 0 767700 -515.75366 -515.75366 7.4036132e-07 8.9188406e-07 8.2575051e-07 5.0344938e-07 -515.75366 0 767720 -515.75366 -515.75366 1.3098518e-07 1.9461912e-07 7.9898604e-08 1.1843783e-07 -515.75366 0 Loop time of 1.14777 on 1 procs for 895 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 = -515.752443972 -515.753655039 -515.753655039 Force two-norm initial, final = 0.892835 1.91153e-10 Force max component initial, final = 0.60284 1.53332e-10 Final line search alpha, max atom move = 1 1.53332e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86655 | 0.86655 | 0.86655 | 0.0 | 75.50 Neigh | 0.1476 | 0.1476 | 0.1476 | 0.0 | 12.86 Comm | 0.038497 | 0.038497 | 0.038497 | 0.0 | 3.35 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.09 Other | | 0.09396 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 278 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767720 -515.75395 -515.75395 -3.3421404 701.65512 -703.60992 -8.0716232 -515.75395 0 767800 -515.75482 -515.75482 20.302551 11.738726 18.139226 31.0297 -515.75482 0 767900 -515.75487 -515.75487 -0.087479746 1.1403968 -7.2175914 5.8147553 -515.75487 0 768000 -515.75487 -515.75487 1.3634773 1.6773611 -5.5942789 8.0073498 -515.75487 0 768100 -515.75487 -515.75487 -0.82506636 -1.7762747 0.69670229 -1.3956267 -515.75487 0 768200 -515.75487 -515.75487 0.070278952 0.049640711 0.14091106 0.020285082 -515.75487 0 768300 -515.75487 -515.75487 5.1604283e-05 7.6082897e-05 0.00061266951 -0.00053393956 -515.75487 0 768400 -515.75487 -515.75487 -2.5365844e-07 -2.3892386e-06 5.5034998e-06 -3.8752365e-06 -515.75487 0 768500 -515.75487 -515.75487 -2.4295719e-07 -1.8661462e-07 -1.5499132e-07 -3.8726563e-07 -515.75487 0 768542 -515.75487 -515.75487 -6.4306042e-09 -1.3228697e-08 2.2794998e-09 -8.3426149e-09 -515.75487 0 Loop time of 0.924515 on 1 procs for 822 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 = -515.753952563 -515.754869291 -515.754869291 Force two-norm initial, final = 0.79198 4.68115e-11 Force max component initial, final = 0.554565 1.07403e-11 Final line search alpha, max atom move = 1 1.07403e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76932 | 0.76932 | 0.76932 | 0.0 | 83.21 Neigh | 0.045197 | 0.045197 | 0.045197 | 0.0 | 4.89 Comm | 0.027734 | 0.027734 | 0.027734 | 0.0 | 3.00 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.10 Other | | 0.0812 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 Neighbor list builds = 92 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 : 768542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768542 -515.71207 -515.71207 298.71869 732.71006 -696.63446 860.08048 -515.71207 0 768600 -515.71543 -515.71543 -55.437172 -109.96041 -1.4822389 -54.868868 -515.71543 0 768700 -515.71556 -515.71556 4.3020474 7.4510761 6.3339795 -0.87891344 -515.71556 0 768800 -515.71557 -515.71557 0.10521193 3.0471859 -5.3223443 2.5907942 -515.71557 0 768900 -515.71557 -515.71557 -0.086765499 0.39029189 0.23284321 -0.8834316 -515.71557 0 769000 -515.71557 -515.71557 -0.006056902 -0.00401467 -0.0066331661 -0.0075228699 -515.71557 0 769003 -515.71557 -515.71557 0.011883365 0.0083581602 0.013928955 0.01336298 -515.71557 0 Loop time of 0.54214 on 1 procs for 461 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 = -515.712072849 -515.715574132 -515.715574132 Force two-norm initial, final = 1.08385 1.67916e-05 Force max component initial, final = 0.677877 1.09842e-05 Final line search alpha, max atom move = 1 1.09842e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43495 | 0.43495 | 0.43495 | 0.0 | 80.23 Neigh | 0.043832 | 0.043832 | 0.043832 | 0.0 | 8.08 Comm | 0.016862 | 0.016862 | 0.016862 | 0.0 | 3.11 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.08 Other | | 0.04595 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 769003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769003 -515.62449 -515.62449 588.45135 767.78534 -639.962 1637.5307 -515.62449 0 769100 -515.63264 -515.63264 10.351037 8.1854192 11.553591 11.314102 -515.63264 0 769200 -515.63266 -515.63266 -0.22468633 -0.9462615 -0.44938007 0.72158259 -515.63266 0 769300 -515.63266 -515.63266 -0.25684055 -0.09575883 -0.046733017 -0.62802982 -515.63266 0 769400 -515.63266 -515.63266 -0.0017376571 0.0016770966 -0.003526884 -0.0033631839 -515.63266 0 769500 -515.63266 -515.63266 0.00332003 0.0032538995 0.0025358008 0.0041703896 -515.63266 0 769600 -515.63266 -515.63266 -8.8189193e-06 1.6177323e-05 -4.0639802e-05 -1.994279e-06 -515.63266 0 769700 -515.63266 -515.63266 1.1257579e-06 3.0113764e-06 -2.6347796e-07 6.2937531e-07 -515.63266 0 769780 -515.63266 -515.63266 -1.1231552e-07 -1.9177539e-07 -9.3416851e-08 -5.1754312e-08 -515.63266 0 Loop time of 0.871905 on 1 procs for 777 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 = -515.624493701 -515.632658051 -515.632658051 Force two-norm initial, final = 1.58016 1.76185e-10 Force max component initial, final = 1.29087 1.51207e-10 Final line search alpha, max atom move = 1 1.51207e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73621 | 0.73621 | 0.73621 | 0.0 | 84.44 Neigh | 0.031532 | 0.031532 | 0.031532 | 0.0 | 3.62 Comm | 0.025753 | 0.025753 | 0.025753 | 0.0 | 2.95 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.09 Other | | 0.0775 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 769780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769780 -515.50174 -515.50174 714.78698 683.83177 -571.62469 2032.1539 -515.50174 0 769800 -515.51198 -515.51198 -71.669554 -191.98642 -269.04968 246.02744 -515.51198 0 769900 -515.51307 -515.51307 0.41989632 1.9027406 -6.461032 5.8179803 -515.51307 0 770000 -515.51309 -515.51309 -0.43723181 -0.76821912 1.5518073 -2.0952837 -515.51309 0 770100 -515.51309 -515.51309 1.1641734 1.777398 0.89058318 0.82453887 -515.51309 0 770200 -515.51309 -515.51309 -0.092153768 -1.4169531 -0.036546355 1.1770381 -515.51309 0 770300 -515.51309 -515.51309 0.030749485 0.016131788 0.045488376 0.030628291 -515.51309 0 770400 -515.51309 -515.51309 4.2308239e-06 -0.00065821932 0.0027464687 -0.0020755569 -515.51309 0 770500 -515.51309 -515.51309 3.9555231e-06 2.1966944e-05 -3.9500945e-05 2.940057e-05 -515.51309 0 770576 -515.51309 -515.51309 2.1839082e-08 2.3794144e-08 1.9090521e-08 2.2632582e-08 -515.51309 0 Loop time of 0.922416 on 1 procs for 796 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 = -515.501743689 -515.513087387 -515.513087387 Force two-norm initial, final = 1.84132 4.21788e-11 Force max component initial, final = 1.60251 1.87689e-11 Final line search alpha, max atom move = 1 1.87689e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75918 | 0.75918 | 0.75918 | 0.0 | 82.30 Neigh | 0.053822 | 0.053822 | 0.053822 | 0.0 | 5.83 Comm | 0.027881 | 0.027881 | 0.027881 | 0.0 | 3.02 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0011122 | 0.0011122 | 0.0011122 | 0.0 | 0.12 Other | | 0.08021 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 770576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770576 -515.35258 -515.35258 761.83249 515.32594 -476.02868 2246.2002 -515.35258 0 770600 -515.36479 -515.36479 87.79088 131.6547 46.291508 85.42643 -515.36479 0 770700 -515.36562 -515.36562 -5.1868869 -2.450667 4.4590639 -17.569058 -515.36562 0 770800 -515.36562 -515.36562 0.43398562 0.68174325 -1.0992036 1.7194172 -515.36562 0 770900 -515.36562 -515.36562 -0.013800852 -0.10091709 0.031204815 0.02830972 -515.36562 0 771000 -515.36562 -515.36562 -1.1491786e-05 -0.00017271387 0.00015860668 -2.0368172e-05 -515.36562 0 771081 -515.36562 -515.36562 1.505152e-05 2.4277826e-05 5.999229e-06 1.4877506e-05 -515.36562 0 Loop time of 0.588844 on 1 procs for 505 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 = -515.352578108 -515.36562128 -515.36562128 Force two-norm initial, final = 1.96536 2.29974e-08 Force max component initial, final = 1.77197 1.91587e-08 Final line search alpha, max atom move = 1 1.91587e-08 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48845 | 0.48845 | 0.48845 | 0.0 | 82.95 Neigh | 0.029905 | 0.029905 | 0.029905 | 0.0 | 5.08 Comm | 0.018087 | 0.018087 | 0.018087 | 0.0 | 3.07 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.09 Other | | 0.05174 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 771081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771081 -515.18413 -515.18413 750.85277 272.63047 -356.39424 2336.3221 -515.18413 0 771100 -515.19721 -515.19721 -61.011851 -134.70177 96.73097 -145.06475 -515.19721 0 771200 -515.1979 -515.1979 -7.9446449 -4.3304048 -24.405439 4.9019095 -515.1979 0 771300 -515.19791 -515.19791 -0.1745221 -0.6893682 -2.0372365 2.2030384 -515.19791 0 771400 -515.19791 -515.19791 2.5474638 3.2496875 1.5163314 2.8763726 -515.19791 0 771500 -515.19791 -515.19791 0.0018497358 0.00099015775 0.00019654745 0.0043625022 -515.19791 0 771510 -515.19791 -515.19791 0.0015929994 0.0050259503 -0.0012503152 0.001003363 -515.19791 0 Loop time of 0.52002 on 1 procs for 429 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 = -515.184127866 -515.197913956 -515.197913956 Force two-norm initial, final = 1.99909 8.65547e-06 Force max component initial, final = 1.84373 3.96786e-06 Final line search alpha, max atom move = 1 3.96786e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41287 | 0.41287 | 0.41287 | 0.0 | 79.40 Neigh | 0.04618 | 0.04618 | 0.04618 | 0.0 | 8.88 Comm | 0.016397 | 0.016397 | 0.016397 | 0.0 | 3.15 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.09 Other | | 0.04401 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 771510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771510 -515.00368 -515.00368 675.26188 -51.218506 -244.55268 2321.5568 -515.00368 0 771600 -515.01731 -515.01731 7.6616611 13.518201 -0.54567761 10.01246 -515.01731 0 771700 -515.01732 -515.01732 -0.15374852 -0.0059706844 -0.11201093 -0.34326393 -515.01732 0 771800 -515.01732 -515.01732 -0.091861973 -0.20495752 0.16281188 -0.23344028 -515.01732 0 771900 -515.01732 -515.01732 -0.0005546457 -0.0039117802 -0.0043534109 0.006601254 -515.01732 0 772000 -515.01732 -515.01732 -2.4472478e-07 5.5165676e-06 -1.2571446e-05 6.3207042e-06 -515.01732 0 772046 -515.01732 -515.01732 -2.583247e-07 -3.0132539e-07 -1.7358542e-07 -3.0006328e-07 -515.01732 0 Loop time of 0.626823 on 1 procs for 536 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 = -515.003679889 -515.017324968 -515.017324968 Force two-norm initial, final = 1.9706 3.7258e-10 Force max component initial, final = 1.83269 2.37982e-10 Final line search alpha, max atom move = 1 2.37982e-10 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52128 | 0.52128 | 0.52128 | 0.0 | 83.16 Neigh | 0.029741 | 0.029741 | 0.029741 | 0.0 | 4.74 Comm | 0.018834 | 0.018834 | 0.018834 | 0.0 | 3.00 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.06 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.09 Other | | 0.056 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 772046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772046 -514.81912 -514.81912 545.73562 -437.85284 -166.8927 2241.9524 -514.81912 0 772100 -514.83166 -514.83166 -78.472568 -260.47394 26.714242 -1.6580077 -514.83166 0 772200 -514.83191 -514.83191 -0.65546437 1.3226344 3.7810114 -7.0700389 -514.83191 0 772300 -514.83191 -514.83191 1.1760721 0.72448777 3.3091168 -0.50538825 -514.83191 0 772400 -514.83191 -514.83191 2.6949015e-05 -0.00020338126 0.00045624703 -0.00017201873 -514.83191 0 772500 -514.83191 -514.83191 -1.2879776e-06 -1.2908648e-06 -1.1504689e-06 -1.4225991e-06 -514.83191 0 772600 -514.83191 -514.83191 -9.8753459e-09 -2.48512e-09 -1.4876724e-08 -1.2264194e-08 -514.83191 0 772620 -514.83191 -514.83191 -1.2721913e-08 -2.6007075e-08 -2.4021749e-09 -9.7564893e-09 -514.83191 0 Loop time of 0.673042 on 1 procs for 574 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 = -514.819122953 -514.831907268 -514.831907268 Force two-norm initial, final = 1.93141 2.21882e-11 Force max component initial, final = 1.77037 2.05472e-11 Final line search alpha, max atom move = 1 2.05472e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56477 | 0.56477 | 0.56477 | 0.0 | 83.91 Neigh | 0.026405 | 0.026405 | 0.026405 | 0.0 | 3.92 Comm | 0.019962 | 0.019962 | 0.019962 | 0.0 | 2.97 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.09 Other | | 0.06118 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4392 ave 4392 max 4392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 772620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772620 -514.63942 -514.63942 448.82746 -729.40623 -107.08378 2182.9724 -514.63942 0 772700 -514.65142 -514.65142 7.8639511 18.269904 6.677683 -1.3557333 -514.65142 0 772800 -514.65146 -514.65146 1.2279033 1.990403 -3.8554169 5.5487237 -514.65146 0 772900 -514.65146 -514.65146 0.57656056 0.6085735 0.20670265 0.91440553 -514.65146 0 773000 -514.65146 -514.65146 -0.0026554784 -0.0028772226 -0.0026500861 -0.0024391266 -514.65146 0 773100 -514.65146 -514.65146 -9.1205326e-07 -2.6570325e-06 1.1499116e-06 -1.2290389e-06 -514.65146 0 773116 -514.65146 -514.65146 -1.7163648e-08 -9.606879e-07 4.84008e-07 4.2518897e-07 -514.65146 0 Loop time of 0.619127 on 1 procs for 496 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 = -514.63941974 -514.65145863 -514.65145863 Force two-norm initial, final = 1.93168 9.51297e-10 Force max component initial, final = 1.72423 7.59234e-10 Final line search alpha, max atom move = 1 7.59234e-10 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49656 | 0.49656 | 0.49656 | 0.0 | 80.20 Neigh | 0.048047 | 0.048047 | 0.048047 | 0.0 | 7.76 Comm | 0.019595 | 0.019595 | 0.019595 | 0.0 | 3.16 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.09 Other | | 0.05428 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 773116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773116 -514.4772 -514.4772 469.98728 -744.98503 -42.10381 2197.0507 -514.4772 0 773200 -514.48904 -514.48904 33.314878 59.34225 -22.814729 63.417114 -514.48904 0 773300 -514.4891 -514.4891 7.9737572 16.128351 4.6982053 3.0947151 -514.4891 0 773400 -514.4891 -514.4891 -0.045092269 0.025768142 -0.37694869 0.21590375 -514.4891 0 773500 -514.4891 -514.4891 -0.090021315 -0.25239909 0.37145434 -0.3891192 -514.4891 0 773600 -514.4891 -514.4891 -0.030854638 -0.026418385 -0.029688438 -0.036457092 -514.4891 0 773619 -514.4891 -514.4891 0.00074667818 -0.00084160341 -0.0020320206 0.0051136585 -514.4891 0 Loop time of 0.601779 on 1 procs for 503 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 = -514.477204735 -514.489101739 -514.489101739 Force two-norm initial, final = 1.93618 8.56836e-06 Force max component initial, final = 1.73577 4.03935e-06 Final line search alpha, max atom move = 1 4.03935e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48711 | 0.48711 | 0.48711 | 0.0 | 80.95 Neigh | 0.043432 | 0.043432 | 0.043432 | 0.0 | 7.22 Comm | 0.018713 | 0.018713 | 0.018713 | 0.0 | 3.11 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.10 Other | | 0.05183 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 773619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773619 -514.34512 -514.34512 502.32337 -566.33119 -6.9334765 2080.2348 -514.34512 0 773700 -514.35555 -514.35555 5.7819548 6.2794216 5.3730159 5.6934267 -514.35555 0 773800 -514.35557 -514.35557 -0.26830889 0.13546967 -0.56767043 -0.37272592 -514.35557 0 773900 -514.35557 -514.35557 -0.058832114 -0.70757218 0.82878621 -0.29771037 -514.35557 0 774000 -514.35558 -514.35558 -0.13141418 -0.45241681 -0.18118137 0.23935563 -514.35558 0 774100 -514.35558 -514.35558 -0.0014234563 -0.053085873 0.054559021 -0.0057435164 -514.35558 0 774200 -514.35558 -514.35558 0.014823094 -0.015606034 0.05951221 0.00056310642 -514.35558 0 774300 -514.35558 -514.35558 0.00018627195 0.00059359528 0.00045092457 -0.00048570401 -514.35558 0 774400 -514.35558 -514.35558 4.4028003e-07 1.1989059e-07 2.9606804e-07 9.0488145e-07 -514.35558 0 774500 -514.35558 -514.35558 -1.2739976e-08 -4.9851536e-08 1.1169098e-08 4.6250934e-10 -514.35558 0 774506 -514.35558 -514.35558 -3.6133186e-09 -3.1749465e-09 -6.9227959e-10 -6.9727297e-09 -514.35558 0 Loop time of 1.02688 on 1 procs for 887 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 = -514.345123941 -514.355575394 -514.355575394 Force two-norm initial, final = 1.79804 1.02784e-11 Force max component initial, final = 1.644 5.50995e-12 Final line search alpha, max atom move = 1 5.50995e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87193 | 0.87193 | 0.87193 | 0.0 | 84.91 Neigh | 0.030711 | 0.030711 | 0.030711 | 0.0 | 2.99 Comm | 0.0298 | 0.0298 | 0.0298 | 0.0 | 2.90 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.09 Other | | 0.09335 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 774506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774506 -514.34703 -514.34703 64.27972 10.553923 50.488807 131.79643 -514.34703 0 774600 -514.34707 -514.34707 -2.646608 0.1948704 -0.5270417 -7.6076526 -514.34707 0 774700 -514.34707 -514.34707 -0.0085043386 0.20490397 -0.40948075 0.17906376 -514.34707 0 774765 -514.34707 -514.34707 -0.021130477 -0.042957343 0.011328136 -0.031762224 -514.34707 0 Loop time of 0.290966 on 1 procs for 259 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 = -514.347026021 -514.347067165 -514.347067165 Force two-norm initial, final = 0.116639 8.68492e-05 Force max component initial, final = 0.104195 3.39624e-05 Final line search alpha, max atom move = 1 3.39624e-05 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24859 | 0.24859 | 0.24859 | 0.0 | 85.43 Neigh | 0.0074461 | 0.0074461 | 0.0074461 | 0.0 | 2.56 Comm | 0.0083923 | 0.0083923 | 0.0083923 | 0.0 | 2.88 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.09 Other | | 0.02623 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 774765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774765 -514.23601 -514.23601 396.67277 -424.92127 -29.689286 1644.6289 -514.23601 0 774800 -514.24283 -514.24283 -117.67177 -54.477224 -212.23157 -86.306506 -514.24283 0 774900 -514.24326 -514.24326 3.3709371 -2.6400704 13.743278 -0.99039619 -514.24326 0 775000 -514.24327 -514.24327 3.297774 -0.72058299 5.4919561 5.1219488 -514.24327 0 775100 -514.24327 -514.24327 0.26935662 -0.25318155 0.091740743 0.96951066 -514.24327 0 775200 -514.24327 -514.24327 0.077528853 0.072252741 0.23635902 -0.076025199 -514.24327 0 775283 -514.24327 -514.24327 -0.0019756303 -5.3614479e-05 -0.0036721675 -0.002201109 -514.24327 0 Loop time of 0.601684 on 1 procs for 518 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 = -514.23600725 -514.243274519 -514.243274519 Force two-norm initial, final = 1.42537 5.44942e-06 Force max component initial, final = 1.30025 2.90384e-06 Final line search alpha, max atom move = 1 2.90384e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4792 | 0.4792 | 0.4792 | 0.0 | 79.64 Neigh | 0.051994 | 0.051994 | 0.051994 | 0.0 | 8.64 Comm | 0.018879 | 0.018879 | 0.018879 | 0.0 | 3.14 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.08 Other | | 0.05102 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 775283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775283 -514.15748 -514.15748 230.86156 -329.40661 -56.613244 1078.6045 -514.15748 0 775300 -514.16067 -514.16067 -17.575263 -75.761829 -2.0491053 25.085146 -514.16067 0 775400 -514.16098 -514.16098 -0.83728672 4.0908667 9.6462182 -16.248945 -514.16098 0 775500 -514.16099 -514.16099 1.1746925 -0.19471385 -1.9745572 5.6933486 -514.16099 0 775600 -514.16099 -514.16099 0.10330423 0.11799765 0.020534912 0.17138014 -514.16099 0 775700 -514.16099 -514.16099 -0.00093396734 -0.0020329686 -0.0035325871 0.0027636537 -514.16099 0 775800 -514.16099 -514.16099 -0.00016176211 -2.8698124e-05 0.00016133555 -0.00061792377 -514.16099 0 775851 -514.16099 -514.16099 4.6562633e-05 0.00012678181 -5.6689321e-05 6.9595414e-05 -514.16099 0 Loop time of 0.694365 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 = -514.157478896 -514.160989702 -514.160989702 Force two-norm initial, final = 0.957737 1.27925e-07 Force max component initial, final = 0.852996 1.0029e-07 Final line search alpha, max atom move = 1 1.0029e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56006 | 0.56006 | 0.56006 | 0.0 | 80.66 Neigh | 0.052025 | 0.052025 | 0.052025 | 0.0 | 7.49 Comm | 0.021571 | 0.021571 | 0.021571 | 0.0 | 3.11 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.08 Other | | 0.06002 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20222 ave 20222 max 20222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20222 Ave neighs/atom = 174.328 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 : 775851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775851 -514.09258 -514.09258 161.86459 -153.55855 -27.076997 666.22932 -514.09258 0 775900 -514.09431 -514.09431 12.372528 -6.3667163 36.753741 6.7305597 -514.09431 0 776000 -514.09433 -514.09433 -4.064863 -4.0960372 -4.6104703 -3.4880814 -514.09433 0 776100 -514.09433 -514.09433 4.2213408 -1.5350941 7.2429394 6.956177 -514.09433 0 776200 -514.09433 -514.09433 -0.39840018 -1.8885168 0.56505848 0.12825779 -514.09433 0 776300 -514.09433 -514.09433 0.0018885036 0.013009283 0.0099472139 -0.017290986 -514.09433 0 776400 -514.09433 -514.09433 3.3964313e-05 0.00018756859 0.00011095967 -0.00019663532 -514.09433 0 776423 -514.09433 -514.09433 3.8016542e-06 1.939364e-05 2.5621115e-05 -3.3609793e-05 -514.09433 0 Loop time of 0.63261 on 1 procs for 572 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 = -514.092582848 -514.094333772 -514.094333772 Force two-norm initial, final = 0.599722 7.35119e-08 Force max component initial, final = 0.526961 2.65841e-08 Final line search alpha, max atom move = 1 2.65841e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5335 | 0.5335 | 0.5335 | 0.0 | 84.33 Neigh | 0.023843 | 0.023843 | 0.023843 | 0.0 | 3.77 Comm | 0.018623 | 0.018623 | 0.018623 | 0.0 | 2.94 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.10 Other | | 0.05585 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20278 ave 20278 max 20278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20278 Ave neighs/atom = 174.81 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 : 776423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776423 -514.04337 -514.04337 185.71946 88.065895 23.857461 445.23503 -514.04337 0 776500 -514.04433 -514.04433 2.8306731 -0.64869914 0.87829084 8.2624277 -514.04433 0 776600 -514.04433 -514.04433 0.33898285 0.56071468 0.71593784 -0.25970398 -514.04433 0 776700 -514.04433 -514.04433 0.2170675 -0.32494246 0.035017546 0.94112742 -514.04433 0 776800 -514.04433 -514.04433 -0.095907208 0.2644162 -0.40033486 -0.15180296 -514.04433 0 776900 -514.04433 -514.04433 0.0056061156 0.0040792692 0.0064851396 0.006253938 -514.04433 0 777000 -514.04433 -514.04433 -0.0011569118 0.00024974416 -0.0033842278 -0.00033625179 -514.04433 0 777100 -514.04433 -514.04433 -1.5424454e-06 8.6952286e-05 0.00016214001 -0.00025371963 -514.04433 0 777200 -514.04433 -514.04433 -1.0298908e-06 -1.4055513e-06 -8.4043263e-07 -8.4368856e-07 -514.04433 0 777265 -514.04433 -514.04433 3.3209152e-08 2.4669531e-08 6.6403043e-08 8.5548824e-09 -514.04433 0 Loop time of 0.968547 on 1 procs for 842 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 = -514.043373837 -514.044329744 -514.044329744 Force two-norm initial, final = 0.408934 5.82122e-11 Force max component initial, final = 0.352203 5.25334e-11 Final line search alpha, max atom move = 1 5.25334e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83123 | 0.83123 | 0.83123 | 0.0 | 85.82 Neigh | 0.019524 | 0.019524 | 0.019524 | 0.0 | 2.02 Comm | 0.028107 | 0.028107 | 0.028107 | 0.0 | 2.90 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.09 Other | | 0.08862 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20142 ave 20142 max 20142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20142 Ave neighs/atom = 173.638 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 : 777265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777265 -514.01422 -514.01422 174.55823 207.93462 44.711528 271.02854 -514.01422 0 777300 -514.01461 -514.01461 -10.993923 -5.9389625 -10.201432 -16.841376 -514.01461 0 777400 -514.01462 -514.01462 -0.42344089 -0.95746628 0.24163333 -0.55448971 -514.01462 0 777500 -514.01462 -514.01462 -0.34588078 -0.83507057 -0.28269462 0.080122857 -514.01462 0 777600 -514.01462 -514.01462 -0.13251106 -0.22952919 0.007545308 -0.17554931 -514.01462 0 777700 -514.01462 -514.01462 0.00022242682 0.0004780936 0.00012317748 6.6009379e-05 -514.01462 0 777800 -514.01462 -514.01462 1.0038714e-05 1.6982916e-05 3.0640449e-06 1.0069182e-05 -514.01462 0 777900 -514.01462 -514.01462 -1.5727079e-07 -1.6224769e-07 -1.2454403e-07 -1.8502065e-07 -514.01462 0 777954 -514.01462 -514.01462 4.6545512e-09 -3.3393906e-08 2.3106167e-08 2.4251393e-08 -514.01462 0 Loop time of 0.810183 on 1 procs for 689 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 = -514.014217391 -514.014618431 -514.014618431 Force two-norm initial, final = 0.29999 4.01625e-11 Force max component initial, final = 0.214423 2.64201e-11 Final line search alpha, max atom move = 1 2.64201e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69427 | 0.69427 | 0.69427 | 0.0 | 85.69 Neigh | 0.01656 | 0.01656 | 0.01656 | 0.0 | 2.04 Comm | 0.023328 | 0.023328 | 0.023328 | 0.0 | 2.88 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.09 Other | | 0.07513 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 777954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777954 -514.00776 -514.00776 41.444431 74.329546 -2.224522 52.228269 -514.00776 0 778000 -514.00783 -514.00783 -2.3824627 -0.061751789 -4.5839037 -2.5017327 -514.00783 0 778100 -514.00783 -514.00783 -1.4386364 -0.27651155 -3.130152 -0.90924573 -514.00783 0 778200 -514.00783 -514.00783 -0.028134522 -0.025541268 -0.025758044 -0.033104255 -514.00783 0 778300 -514.00783 -514.00783 -0.050014478 -0.099598352 0.025343278 -0.07578836 -514.00783 0 778400 -514.00783 -514.00783 -2.8104446e-06 -1.0362469e-06 6.1446058e-06 -1.3539693e-05 -514.00783 0 778500 -514.00783 -514.00783 -1.1227501e-07 5.6001721e-08 -9.9338763e-08 -2.9348799e-07 -514.00783 0 778554 -514.00783 -514.00783 5.5242881e-09 4.8423154e-09 1.8658478e-08 -6.9279296e-09 -514.00783 0 Loop time of 0.630013 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 = -514.007763754 -514.007834865 -514.007834865 Force two-norm initial, final = 0.0911666 1.82428e-11 Force max component initial, final = 0.0588121 1.47638e-11 Final line search alpha, max atom move = 1 1.47638e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55029 | 0.55029 | 0.55029 | 0.0 | 87.35 Neigh | 0.004173 | 0.004173 | 0.004173 | 0.0 | 0.66 Comm | 0.017595 | 0.017595 | 0.017595 | 0.0 | 2.79 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.09 Other | | 0.05729 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 778554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778554 -514.02431 -514.02431 -140.5114 -148.0857 -72.01965 -201.42887 -514.02431 0 778600 -514.0245 -514.0245 -7.8267033 -11.136453 -1.8590696 -10.484588 -514.0245 0 778700 -514.0245 -514.0245 -0.40696263 0.11153594 -0.1263026 -1.2061212 -514.0245 0 778800 -514.0245 -514.0245 -0.2388012 -0.60388356 0.27254578 -0.38506581 -514.0245 0 778900 -514.0245 -514.0245 -0.013881288 -0.010090597 -0.03047632 -0.0010769489 -514.0245 0 779000 -514.0245 -514.0245 -0.0038261444 -0.0023226419 -0.0050933948 -0.0040623967 -514.0245 0 779100 -514.0245 -514.0245 -5.0120025e-07 -1.9493932e-05 6.4402753e-06 1.1550056e-05 -514.0245 0 779200 -514.0245 -514.0245 -4.8136037e-08 -9.7627668e-07 1.1457179e-06 -3.1384937e-07 -514.0245 0 779225 -514.0245 -514.0245 3.3920927e-09 -9.741231e-08 9.2667669e-08 1.4920919e-08 -514.0245 0 Loop time of 0.776993 on 1 procs for 671 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 = -514.024310849 -514.02450228 -514.02450228 Force two-norm initial, final = 0.222515 1.82713e-10 Force max component initial, final = 0.159382 7.70752e-11 Final line search alpha, max atom move = 1 7.70752e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66349 | 0.66349 | 0.66349 | 0.0 | 85.39 Neigh | 0.020031 | 0.020031 | 0.020031 | 0.0 | 2.58 Comm | 0.022418 | 0.022418 | 0.022418 | 0.0 | 2.89 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.09 Other | | 0.07017 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 779225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779225 -514.06279 -514.06279 -228.23707 -199.82937 -76.674147 -408.20769 -514.06279 0 779300 -514.06348 -514.06348 -3.4359218 -1.6565413 -4.4023042 -4.2489197 -514.06348 0 779400 -514.06348 -514.06348 -0.62467078 -4.4695572 1.1580272 1.4375177 -514.06348 0 779500 -514.06348 -514.06348 -0.041435975 -0.33929926 0.040254533 0.17473681 -514.06348 0 779600 -514.06348 -514.06348 -0.024014933 -0.021612962 -0.024571257 -0.025860582 -514.06348 0 779700 -514.06348 -514.06348 5.3347943e-08 3.1424387e-07 -1.3559722e-07 -1.860282e-08 -514.06348 0 779760 -514.06348 -514.06348 5.2231605e-08 -4.1416633e-08 9.5666253e-08 1.024452e-07 -514.06348 0 Loop time of 0.643829 on 1 procs for 535 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 = -514.062791103 -514.063478729 -514.063478729 Force two-norm initial, final = 0.397173 1.34171e-10 Force max component initial, final = 0.322969 8.10455e-11 Final line search alpha, max atom move = 1 8.10455e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54945 | 0.54945 | 0.54945 | 0.0 | 85.34 Neigh | 0.016534 | 0.016534 | 0.016534 | 0.0 | 2.57 Comm | 0.018585 | 0.018585 | 0.018585 | 0.0 | 2.89 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.09 Other | | 0.05858 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 779760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779760 -514.11987 -514.11987 -228.67228 -49.719679 -22.407669 -613.8895 -514.11987 0 779800 -514.12124 -514.12124 29.255027 21.424301 64.297167 2.0436128 -514.12124 0 779900 -514.12126 -514.12126 -0.97238451 -0.5516427 -0.96254745 -1.4029634 -514.12126 0 780000 -514.12126 -514.12126 -0.34868126 -0.19075777 -0.58714155 -0.26814447 -514.12126 0 780100 -514.12126 -514.12126 -0.041526024 0.0066715125 -0.32207142 0.19082183 -514.12126 0 780200 -514.12126 -514.12126 -0.011749046 -0.0060638807 -0.0040831461 -0.025100112 -514.12126 0 780282 -514.12126 -514.12126 -3.903748e-05 7.0517105e-05 0.00018966536 -0.0003772949 -514.12126 0 Loop time of 0.606332 on 1 procs for 522 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 = -514.119871314 -514.121264751 -514.121264751 Force two-norm initial, final = 0.534974 6.75043e-07 Force max component initial, final = 0.485632 2.98453e-07 Final line search alpha, max atom move = 1 2.98453e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51484 | 0.51484 | 0.51484 | 0.0 | 84.91 Neigh | 0.019308 | 0.019308 | 0.019308 | 0.0 | 3.18 Comm | 0.017534 | 0.017534 | 0.017534 | 0.0 | 2.89 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.09 Other | | 0.054 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20278 ave 20278 max 20278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20278 Ave neighs/atom = 174.81 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 : 780282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780282 -514.19206 -514.19206 -187.80475 210.01595 46.230208 -819.66041 -514.19206 0 780300 -514.19417 -514.19417 -96.39946 5.1854981 -251.46432 -42.919558 -514.19417 0 780400 -514.19438 -514.19438 -5.7284785 -30.444879 -15.520876 28.78032 -514.19438 0 780500 -514.19439 -514.19439 -2.6624121 -1.2423369 -3.0347036 -3.7101958 -514.19439 0 780600 -514.19439 -514.19439 0.025792166 -1.1910794 0.12001736 1.1484386 -514.19439 0 780700 -514.19439 -514.19439 -0.27212584 -0.42172554 -0.56844383 0.17379186 -514.19439 0 780800 -514.19439 -514.19439 -0.013183583 -0.0096869486 0.03566354 -0.06552734 -514.19439 0 780848 -514.19439 -514.19439 0.0031094087 0.0028523065 0.0025580284 0.0039178911 -514.19439 0 Loop time of 0.6567 on 1 procs for 566 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 = -514.192059992 -514.194393328 -514.194393328 Force two-norm initial, final = 0.724553 4.62447e-06 Force max component initial, final = 0.648314 3.09897e-06 Final line search alpha, max atom move = 1 3.09897e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53986 | 0.53986 | 0.53986 | 0.0 | 82.21 Neigh | 0.040848 | 0.040848 | 0.040848 | 0.0 | 6.22 Comm | 0.019759 | 0.019759 | 0.019759 | 0.0 | 3.01 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.08 Other | | 0.05555 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 82 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 : 780848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780848 -514.27933 -514.27933 -227.03778 399.0772 66.804239 -1146.9948 -514.27933 0 780900 -514.28354 -514.28354 32.40862 104.09584 -86.646155 79.776178 -514.28354 0 781000 -514.28372 -514.28372 14.886931 25.031455 -5.5346784 25.164016 -514.28372 0 781100 -514.28373 -514.28373 -2.5557107 -2.8588803 6.5071257 -11.315378 -514.28373 0 781200 -514.28374 -514.28374 -0.998416 -0.15397348 -0.93696914 -1.9043054 -514.28374 0 781293 -514.28374 -514.28374 -0.095254743 0.01889123 -0.15663426 -0.1480212 -514.28374 0 Loop time of 0.534349 on 1 procs for 445 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 = -514.279326317 -514.283735621 -514.283735621 Force two-norm initial, final = 1.02465 0.000182692 Force max component initial, final = 0.907093 0.000123854 Final line search alpha, max atom move = 1 0.000123854 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41286 | 0.41286 | 0.41286 | 0.0 | 77.26 Neigh | 0.060982 | 0.060982 | 0.060982 | 0.0 | 11.41 Comm | 0.017355 | 0.017355 | 0.017355 | 0.0 | 3.25 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.08 Other | | 0.04265 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 128 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 : 781293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781293 -514.38928 -514.38928 -394.3872 482.37548 8.9742929 -1674.5114 -514.38928 0 781300 -514.39555 -514.39555 59.983278 -137.8956 141.07352 176.77192 -514.39555 0 781400 -514.39778 -514.39778 -9.2443716 23.107299 -2.0311492 -48.809265 -514.39778 0 781500 -514.39792 -514.39792 14.614717 17.225635 18.297545 8.3209713 -514.39792 0 781600 -514.39794 -514.39794 8.6765709 8.9917409 9.0153627 8.0226092 -514.39794 0 781700 -514.39795 -514.39795 2.7552192 3.4898139 3.5289753 1.2468685 -514.39795 0 781800 -514.39796 -514.39796 0.58982943 0.27943869 0.2824641 1.2075855 -514.39796 0 781900 -514.39796 -514.39796 -0.031009596 -0.01766935 -0.039327551 -0.036031887 -514.39796 0 782000 -514.39796 -514.39796 -8.0580015e-05 0.00080632594 -0.00051509349 -0.0005329725 -514.39796 0 782075 -514.39796 -514.39796 5.4159415e-06 5.9823451e-06 5.6104404e-06 4.6550389e-06 -514.39796 0 Loop time of 1.10188 on 1 procs for 782 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 = -514.389281712 -514.397956038 -514.397956038 Force two-norm initial, final = 1.45466 2.98575e-08 Force max component initial, final = 1.324 7.65114e-09 Final line search alpha, max atom move = 1 7.65114e-09 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76221 | 0.76221 | 0.76221 | 0.0 | 69.17 Neigh | 0.21741 | 0.21741 | 0.21741 | 0.0 | 19.73 Comm | 0.039551 | 0.039551 | 0.039551 | 0.0 | 3.59 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.07 Other | | 0.08175 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 398 Dangerous builds = 307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782075 -514.53349 -514.53349 -493.11399 600.22092 -10.432484 -2069.1304 -514.53349 0 782100 -514.54437 -514.54437 43.19487 132.18146 -131.68334 129.08649 -514.54437 0 782200 -514.54529 -514.54529 -52.856321 -47.425789 -30.574964 -80.568211 -514.54529 0 782300 -514.54542 -514.54542 -6.4049666 3.1776528 1.7603338 -24.152886 -514.54542 0 782400 -514.54544 -514.54544 -5.7047257 0.22237964 0.19474927 -17.531306 -514.54544 0 782500 -514.54545 -514.54545 -2.1835068 3.6839487 -7.3022319 -2.9322374 -514.54545 0 782600 -514.54545 -514.54545 -0.018524873 -0.020982341 0.14081937 -0.17541165 -514.54545 0 782678 -514.54545 -514.54545 0.0035180144 0.0037545938 -0.00040788108 0.0072073304 -514.54545 0 Loop time of 0.938323 on 1 procs for 603 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 = -514.53348847 -514.54545099 -514.54545099 Force two-norm initial, final = 1.7893 1.12339e-05 Force max component initial, final = 1.63544 5.69741e-06 Final line search alpha, max atom move = 1 5.69741e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57838 | 0.57838 | 0.57838 | 0.0 | 61.64 Neigh | 0.25965 | 0.25965 | 0.25965 | 0.0 | 27.67 Comm | 0.037961 | 0.037961 | 0.037961 | 0.0 | 4.05 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.07 Other | | 0.06159 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 516 Dangerous builds = 444 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782678 -514.71129 -514.71129 -504.43302 681.14506 40.660383 -2235.1045 -514.71129 0 782700 -514.72319 -514.72319 -60.909783 -95.983764 97.097189 -183.84278 -514.72319 0 782800 -514.72436 -514.72436 -13.817921 -18.964729 -27.796951 5.307917 -514.72436 0 782900 -514.72441 -514.72441 -2.2190762 -0.99643304 -3.4845335 -2.1762621 -514.72441 0 783000 -514.72442 -514.72442 2.1076587 2.81706 -0.90895274 4.4148688 -514.72442 0 783100 -514.72442 -514.72442 0.024639815 0.13138872 0.04315892 -0.1006282 -514.72442 0 783200 -514.72442 -514.72442 0.0014667517 -0.0040243692 0.0032305421 0.0051940822 -514.72442 0 783300 -514.72442 -514.72442 1.8899908e-05 3.3573229e-05 -5.4793131e-05 7.7919626e-05 -514.72442 0 783400 -514.72442 -514.72442 -4.2093201e-08 -3.6902907e-07 1.1867635e-07 1.2407312e-07 -514.72442 0 783455 -514.72442 -514.72442 -2.1935192e-07 -1.9576697e-07 -8.9676297e-08 -3.7261248e-07 -514.72442 0 Loop time of 0.904169 on 1 procs for 777 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 = -514.711287397 -514.72441645 -514.72441645 Force two-norm initial, final = 1.93859 3.45369e-10 Force max component initial, final = 1.76589 2.94453e-10 Final line search alpha, max atom move = 1 2.94453e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74957 | 0.74957 | 0.74957 | 0.0 | 82.90 Neigh | 0.04782 | 0.04782 | 0.04782 | 0.0 | 5.29 Comm | 0.027037 | 0.027037 | 0.027037 | 0.0 | 2.99 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.09 Other | | 0.07879 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 94 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 : 783455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783455 -514.91072 -514.91072 -515.88937 566.99628 132.30698 -2246.9714 -514.91072 0 783500 -514.92355 -514.92355 -88.534004 -63.550522 -193.96387 -8.0876239 -514.92355 0 783600 -514.92415 -514.92415 -2.7373376 -2.6326453 7.8505127 -13.42988 -514.92415 0 783700 -514.92417 -514.92417 4.2260672 4.4028453 12.767263 -4.4919066 -514.92417 0 783800 -514.92418 -514.92418 -2.1051726 -3.6119039 -0.57807837 -2.1255354 -514.92418 0 783900 -514.92418 -514.92418 -0.13640493 -0.082135583 -0.18827761 -0.13880158 -514.92418 0 784000 -514.92418 -514.92418 -0.019953863 0.094463619 -0.044377652 -0.10994756 -514.92418 0 784100 -514.92418 -514.92418 -0.033640155 0.00090167978 -0.079481728 -0.022340418 -514.92418 0 784200 -514.92418 -514.92418 -0.041105945 -0.067449044 -0.078178787 0.022309996 -514.92418 0 784300 -514.92418 -514.92418 -6.4225724e-06 -0.00012650266 1.2777427e-05 9.445752e-05 -514.92418 0 784321 -514.92418 -514.92418 1.4028247e-06 1.202906e-05 6.7268496e-06 -1.4547435e-05 -514.92418 0 Loop time of 1.03658 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 = -514.910723709 -514.924178413 -514.924178413 Force two-norm initial, final = 1.93486 2.04143e-08 Force max component initial, final = 1.77463 1.14921e-08 Final line search alpha, max atom move = 1 1.14921e-08 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84628 | 0.84628 | 0.84628 | 0.0 | 81.64 Neigh | 0.068986 | 0.068986 | 0.068986 | 0.0 | 6.66 Comm | 0.031532 | 0.031532 | 0.031532 | 0.0 | 3.04 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.09 Other | | 0.08865 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 128 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 : 784321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784321 -515.11965 -515.11965 -554.28197 299.64737 237.11878 -2199.6121 -515.11965 0 784400 -515.13307 -515.13307 69.614209 51.469215 84.388044 72.985368 -515.13307 0 784500 -515.1332 -515.1332 -13.289766 -15.950464 -19.942257 -3.9765779 -515.1332 0 784600 -515.13322 -515.13322 -9.4998963 -14.718616 -14.724588 0.9435158 -515.13322 0 784700 -515.13323 -515.13323 1.5051246 -8.1188143 0.9943603 11.639828 -515.13323 0 784800 -515.13323 -515.13323 -0.087702607 0.2271372 -0.053429983 -0.43681504 -515.13323 0 784900 -515.13323 -515.13323 1.4403743e-05 0.00031229443 0.00029210815 -0.00056119135 -515.13323 0 785000 -515.13323 -515.13323 -1.9432158e-05 -2.1735014e-05 -1.7926561e-05 -1.86349e-05 -515.13323 0 785100 -515.13323 -515.13323 -8.9958296e-07 -9.2996166e-07 -8.2366696e-07 -9.4512025e-07 -515.13323 0 785111 -515.13323 -515.13323 -9.3396556e-08 -7.8411901e-08 -7.2352494e-08 -1.2942527e-07 -515.13323 0 Loop time of 1.15621 on 1 procs for 790 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 = -515.119645919 -515.133233672 -515.133233672 Force two-norm initial, final = 1.87554 1.59879e-10 Force max component initial, final = 1.73669 1.0221e-10 Final line search alpha, max atom move = 1 1.0221e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77781 | 0.77781 | 0.77781 | 0.0 | 67.27 Neigh | 0.25136 | 0.25136 | 0.25136 | 0.0 | 21.74 Comm | 0.042804 | 0.042804 | 0.042804 | 0.0 | 3.70 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.07 Other | | 0.08322 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 Neighbor list builds = 470 Dangerous builds = 406 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785111 -515.32704 -515.32704 -549.93057 47.321219 371.31122 -2068.4241 -515.32704 0 785200 -515.33998 -515.33998 12.429923 13.307556 7.5934274 16.388786 -515.33998 0 785300 -515.34 -515.34 -0.63293419 -2.5951881 1.1081786 -0.41179311 -515.34 0 785400 -515.34 -515.34 -2.1162687 -1.6242257 -1.4087267 -3.3158537 -515.34 0 785500 -515.34 -515.34 0.12599966 0.25135344 0.13555934 -0.0089138036 -515.34 0 785600 -515.34 -515.34 -0.022352036 -0.034622931 0.014386247 -0.046819425 -515.34 0 785700 -515.34 -515.34 1.1939272e-05 6.3962631e-05 3.8107216e-05 -6.625203e-05 -515.34 0 785765 -515.34 -515.34 0.00027289383 -0.00012308731 0.00019417822 0.00074759057 -515.34 0 Loop time of 0.778287 on 1 procs for 654 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 = -515.327044508 -515.340003229 -515.340003229 Force two-norm initial, final = 1.77671 6.20325e-07 Force max component initial, final = 1.63265 5.90216e-07 Final line search alpha, max atom move = 1 5.90216e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64764 | 0.64764 | 0.64764 | 0.0 | 83.21 Neigh | 0.039414 | 0.039414 | 0.039414 | 0.0 | 5.06 Comm | 0.023211 | 0.023211 | 0.023211 | 0.0 | 2.98 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.08 Other | | 0.06725 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 785765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785765 -515.52121 -515.52121 -491.81476 -128.00155 520.09771 -1867.5404 -515.52121 0 785800 -515.53231 -515.53231 15.729839 -8.5908581 44.591528 11.188846 -515.53231 0 785900 -515.53259 -515.53259 -13.687028 5.9200936 2.6268068 -49.607984 -515.53259 0 786000 -515.53261 -515.53261 8.1949436 1.6746167 1.8496361 21.060578 -515.53261 0 786100 -515.53261 -515.53261 -0.84716911 1.5578581 1.6258805 -5.7252459 -515.53261 0 786200 -515.53261 -515.53261 0.61410014 0.60123445 0.13885923 1.1022067 -515.53261 0 786300 -515.53261 -515.53261 0.29392328 0.5139247 -0.11404337 0.48188851 -515.53261 0 786400 -515.53261 -515.53261 0.084636223 0.18743251 0.043593035 0.022883121 -515.53261 0 786500 -515.53261 -515.53261 0.026569095 0.051574404 -0.01068128 0.03881416 -515.53261 0 786600 -515.53261 -515.53261 0.00014137613 0.00024588285 0.00048497286 -0.00030672731 -515.53261 0 786692 -515.53261 -515.53261 -4.3265459e-08 -9.7612444e-06 -1.0368061e-05 1.9999509e-05 -515.53261 0 Loop time of 1.15426 on 1 procs for 927 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 = -515.521206971 -515.532609211 -515.532609211 Force two-norm initial, final = 1.64485 1.94526e-08 Force max component initial, final = 1.47372 1.57856e-08 Final line search alpha, max atom move = 1 1.57856e-08 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90881 | 0.90881 | 0.90881 | 0.0 | 78.74 Neigh | 0.11227 | 0.11227 | 0.11227 | 0.0 | 9.73 Comm | 0.036812 | 0.036812 | 0.036812 | 0.0 | 3.19 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.08 Other | | 0.09524 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 208 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786692 -515.68978 -515.68978 -386.55277 -240.6138 636.51343 -1555.5579 -515.68978 0 786700 -515.69778 -515.69778 535.88041 1024.3431 102.67757 480.62057 -515.69778 0 786800 -515.69878 -515.69878 -8.487635 -12.761266 6.4064388 -19.108078 -515.69878 0 786900 -515.69879 -515.69879 1.8241716 -1.8151967 0.63579469 6.6519169 -515.69879 0 787000 -515.69879 -515.69879 -0.1580643 -0.21708731 -0.19988462 -0.057220979 -515.69879 0 787100 -515.69879 -515.69879 -0.014521937 -0.017970909 -0.018978033 -0.0066168686 -515.69879 0 787200 -515.69879 -515.69879 1.0552715e-08 -7.5195694e-08 -9.7024076e-08 2.0387791e-07 -515.69879 0 787271 -515.69879 -515.69879 -1.0093417e-09 2.3525949e-10 -6.4895567e-10 -2.6143289e-09 -515.69879 0 Loop time of 0.70939 on 1 procs for 579 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 = -515.689782393 -515.698793532 -515.698793532 Force two-norm initial, final = 1.43882 1.53918e-11 Force max component initial, final = 1.22727 3.71214e-12 Final line search alpha, max atom move = 1 3.71214e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58182 | 0.58182 | 0.58182 | 0.0 | 82.02 Neigh | 0.043887 | 0.043887 | 0.043887 | 0.0 | 6.19 Comm | 0.021289 | 0.021289 | 0.021289 | 0.0 | 3.00 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.09 Other | | 0.06164 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 787271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787271 -515.81998 -515.81998 -280.41675 -330.20328 687.90678 -1198.9538 -515.81998 0 787300 -515.82589 -515.82589 -16.172652 -7.6826089 -90.116096 49.280748 -515.82589 0 787400 -515.82617 -515.82617 -24.26149 -20.606164 -21.378518 -30.799789 -515.82617 0 787500 -515.82618 -515.82618 -0.90310491 0.60049013 0.98505328 -4.2948581 -515.82618 0 787600 -515.82618 -515.82618 1.9717985 1.7649754 1.7474187 2.4030013 -515.82618 0 787700 -515.82618 -515.82618 -0.11061436 -0.5215202 -0.23157276 0.42124988 -515.82618 0 787800 -515.82618 -515.82618 -0.020917066 -0.020960343 -0.033838463 -0.007952393 -515.82618 0 787806 -515.82618 -515.82618 -0.056534013 -0.035447359 -0.051040537 -0.083114144 -515.82618 0 Loop time of 0.662835 on 1 procs for 535 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 = -515.819975009 -515.82618109 -515.82618109 Force two-norm initial, final = 1.19904 8.25384e-05 Force max component initial, final = 0.945789 6.55785e-05 Final line search alpha, max atom move = 1 6.55785e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51236 | 0.51236 | 0.51236 | 0.0 | 77.30 Neigh | 0.075312 | 0.075312 | 0.075312 | 0.0 | 11.36 Comm | 0.021374 | 0.021374 | 0.021374 | 0.0 | 3.22 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.08 Other | | 0.05313 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 Neighbor list builds = 137 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 : 787806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787806 -515.90161 -515.90161 -146.11083 -355.8011 669.47092 -752.00232 -515.90161 0 787900 -515.90474 -515.90474 -9.6588247 -4.0652854 -13.546542 -11.364646 -515.90474 0 788000 -515.90474 -515.90474 -1.9788607 -2.2588462 -1.5032334 -2.1745024 -515.90474 0 788100 -515.90474 -515.90474 0.21085181 -0.27923556 -0.44828756 1.3600785 -515.90474 0 788200 -515.90474 -515.90474 -0.043919392 -0.1075055 -0.045853813 0.021601141 -515.90474 0 788300 -515.90474 -515.90474 -0.0033747376 -0.0031061241 -0.0033687528 -0.003649336 -515.90474 0 788400 -515.90474 -515.90474 -0.00015318855 -0.0010596007 0.00091720164 -0.00031716654 -515.90474 0 788466 -515.90474 -515.90474 -9.2983567e-05 -0.0001547407 -3.3521423e-05 -9.0688583e-05 -515.90474 0 Loop time of 0.754669 on 1 procs for 660 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 = -515.901607932 -515.904743818 -515.904743818 Force two-norm initial, final = 0.891835 1.46523e-07 Force max component initial, final = 0.593154 1.22065e-07 Final line search alpha, max atom move = 1 1.22065e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64771 | 0.64771 | 0.64771 | 0.0 | 85.83 Neigh | 0.015886 | 0.015886 | 0.015886 | 0.0 | 2.11 Comm | 0.021397 | 0.021397 | 0.021397 | 0.0 | 2.84 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.09 Other | | 0.06883 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 788466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788466 -515.93255 -515.93255 -62.963678 -475.32882 597.73728 -311.2995 -515.93255 0 788500 -515.93343 -515.93343 31.631438 30.794362 43.187797 20.912154 -515.93343 0 788600 -515.93345 -515.93345 -9.1640706 -19.238971 -17.298094 9.0448534 -515.93345 0 788700 -515.93345 -515.93345 -6.8877625 -6.7867499 -6.9760418 -6.9004958 -515.93345 0 788800 -515.93345 -515.93345 0.2699016 0.01162587 0.011369927 0.78670901 -515.93345 0 788900 -515.93345 -515.93345 -0.0010962884 -0.06827352 -0.020679812 0.085664467 -515.93345 0 789000 -515.93345 -515.93345 -0.00039317748 -0.00029227552 -0.00037385836 -0.00051339855 -515.93345 0 789100 -515.93345 -515.93345 2.5360643e-06 2.8964378e-06 2.9773816e-06 1.7343736e-06 -515.93345 0 789113 -515.93345 -515.93345 2.1534802e-07 2.3091808e-07 1.825958e-07 2.3253019e-07 -515.93345 0 Loop time of 0.771982 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 = -515.932552987 -515.933451387 -515.933451387 Force two-norm initial, final = 0.667074 4.06183e-10 Force max component initial, final = 0.471451 1.83416e-10 Final line search alpha, max atom move = 1 1.83416e-10 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62019 | 0.62019 | 0.62019 | 0.0 | 80.34 Neigh | 0.061933 | 0.061933 | 0.061933 | 0.0 | 8.02 Comm | 0.023887 | 0.023887 | 0.023887 | 0.0 | 3.09 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.08 Other | | 0.0652 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 Neighbor list builds = 110 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 : 789113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789113 -515.9209 -515.9209 -106.48383 -804.39944 532.13336 -47.185417 -515.9209 0 789200 -515.92117 -515.92117 -7.4480322 0.27791013 -13.003138 -9.6188692 -515.92117 0 789300 -515.92118 -515.92118 0.38502199 4.2128496 1.0644398 -4.1222234 -515.92118 0 789400 -515.92118 -515.92118 3.3319385 2.9866126 3.503129 3.5060739 -515.92118 0 789500 -515.92118 -515.92118 1.1902009 1.5879323 0.85141816 1.1312521 -515.92118 0 789600 -515.92118 -515.92118 0.017084522 -0.0059922302 0.029125464 0.028120332 -515.92118 0 789627 -515.92118 -515.92118 -0.0026483555 0.0055253039 -0.010619615 -0.0028507556 -515.92118 0 Loop time of 0.635423 on 1 procs for 514 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 = -515.920896748 -515.921179568 -515.921179568 Force two-norm initial, final = 0.763932 9.74219e-06 Force max component initial, final = 0.634433 8.37266e-06 Final line search alpha, max atom move = 1 8.37266e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53735 | 0.53735 | 0.53735 | 0.0 | 84.57 Neigh | 0.021666 | 0.021666 | 0.021666 | 0.0 | 3.41 Comm | 0.018362 | 0.018362 | 0.018362 | 0.0 | 2.89 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.09 Other | | 0.05738 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 789627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789627 -515.87831 -515.87831 -149.49807 -1061.5281 509.26818 103.76574 -515.87831 0 789700 -515.87895 -515.87895 -0.6748205 -0.72113115 -3.4759308 2.1726005 -515.87895 0 789800 -515.87896 -515.87896 1.2921063 1.2098974 1.3378991 1.3285224 -515.87896 0 789900 -515.87896 -515.87896 0.029010439 0.026240964 0.033505494 0.02728486 -515.87896 0 790000 -515.87896 -515.87896 -4.3621251e-05 0.00036167005 0.00033464802 -0.00082718182 -515.87896 0 790031 -515.87896 -515.87896 1.9627804e-06 -3.4029778e-07 2.7404748e-05 -2.1176109e-05 -515.87896 0 Loop time of 0.48231 on 1 procs for 404 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 = -515.878306174 -515.878955886 -515.878955886 Force two-norm initial, final = 0.940549 1.27747e-07 Force max component initial, final = 0.837179 3.04481e-08 Final line search alpha, max atom move = 1 3.04481e-08 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41462 | 0.41462 | 0.41462 | 0.0 | 85.97 Neigh | 0.0091887 | 0.0091887 | 0.0091887 | 0.0 | 1.91 Comm | 0.01373 | 0.01373 | 0.01373 | 0.0 | 2.85 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.09 Other | | 0.04426 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 790031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790031 -515.813 -515.813 -73.881156 -970.23709 499.82813 248.76549 -515.813 0 790100 -515.81403 -515.81403 4.7350678 6.3084897 3.4792181 4.4174955 -515.81403 0 790200 -515.81403 -515.81403 0.045974922 0.049606186 0.11656554 -0.02824696 -515.81403 0 790300 -515.81403 -515.81403 0.074082359 0.081420649 -0.049714134 0.19054056 -515.81403 0 790400 -515.81403 -515.81403 0.010959394 0.01953915 0.015730896 -0.0023918649 -515.81403 0 790485 -515.81403 -515.81403 1.9411298e-07 1.7567894e-05 5.7203024e-06 -2.2705857e-05 -515.81403 0 Loop time of 0.501453 on 1 procs for 454 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 = -515.812997192 -515.814030651 -515.814030651 Force two-norm initial, final = 0.901986 2.53336e-08 Force max component initial, final = 0.765105 1.79027e-08 Final line search alpha, max atom move = 1 1.79027e-08 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43294 | 0.43294 | 0.43294 | 0.0 | 86.34 Neigh | 0.0092213 | 0.0092213 | 0.0092213 | 0.0 | 1.84 Comm | 0.01421 | 0.01421 | 0.01421 | 0.0 | 2.83 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.09 Other | | 0.04455 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20170 ave 20170 max 20170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20170 Ave neighs/atom = 173.879 Neighbor list builds = 20 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 : 790485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790485 -515.7323 -515.7323 124.30594 -561.20186 490.00691 444.11277 -515.7323 0 790500 -515.73367 -515.73367 83.08477 139.21709 30.54503 79.492193 -515.73367 0 790600 -515.73372 -515.73372 1.2450476 8.3860204 4.0730685 -8.7239462 -515.73372 0 790700 -515.73372 -515.73372 3.1188804 -2.7165056 3.5720582 8.5010887 -515.73372 0 790800 -515.73372 -515.73372 -1.0322789 -4.4036411 3.0281763 -1.7213719 -515.73372 0 790900 -515.73372 -515.73372 0.43602678 0.27309057 0.50182245 0.53316731 -515.73372 0 791000 -515.73372 -515.73372 0.011185608 0.02340209 0.004493255 0.0056614775 -515.73372 0 791100 -515.73372 -515.73372 9.8629876e-05 0.00057954703 0.00011409656 -0.00039775396 -515.73372 0 791200 -515.73372 -515.73372 2.8872572e-05 9.3378218e-05 -9.8875213e-05 9.2114711e-05 -515.73372 0 791232 -515.73372 -515.73372 2.2132544e-05 4.5948664e-05 4.4909436e-05 -2.4460469e-05 -515.73372 0 Loop time of 0.859516 on 1 procs for 747 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 = -515.732304287 -515.733722133 -515.733722133 Force two-norm initial, final = 0.720798 5.47042e-08 Force max component initial, final = 0.442515 3.62404e-08 Final line search alpha, max atom move = 1 3.62404e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73284 | 0.73284 | 0.73284 | 0.0 | 85.26 Neigh | 0.024442 | 0.024442 | 0.024442 | 0.0 | 2.84 Comm | 0.024703 | 0.024703 | 0.024703 | 0.0 | 2.87 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.09 Other | | 0.07661 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20350 ave 20350 max 20350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20350 Ave neighs/atom = 175.431 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 : 791232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791232 -515.64527 -515.64527 331.51484 -105.89517 440.76111 659.67859 -515.64527 0 791300 -515.64696 -515.64696 40.40438 58.532424 57.989983 4.6907341 -515.64696 0 791400 -515.64698 -515.64698 -1.6209445 -3.2281584 -1.3363818 -0.2982935 -515.64698 0 791500 -515.64698 -515.64698 0.70062668 -0.75332164 1.495965 1.3592367 -515.64698 0 791600 -515.64698 -515.64698 -0.01523841 -0.051639494 -0.049261823 0.055186088 -515.64698 0 791700 -515.64698 -515.64698 -0.00014499975 -0.00019042947 -0.00010680406 -0.00013776573 -515.64698 0 791800 -515.64698 -515.64698 -6.962345e-07 -5.6464965e-07 -5.9240084e-07 -9.31653e-07 -515.64698 0 791852 -515.64698 -515.64698 -2.3063275e-08 -2.6992575e-08 -1.3765478e-08 -2.8431771e-08 -515.64698 0 Loop time of 0.71016 on 1 procs for 620 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 = -515.645268645 -515.64698022 -515.64698022 Force two-norm initial, final = 0.676987 3.93064e-11 Force max component initial, final = 0.520174 2.24196e-11 Final line search alpha, max atom move = 1 2.24196e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60208 | 0.60208 | 0.60208 | 0.0 | 84.78 Neigh | 0.023568 | 0.023568 | 0.023568 | 0.0 | 3.32 Comm | 0.020576 | 0.020576 | 0.020576 | 0.0 | 2.90 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.09 Other | | 0.06321 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20322 ave 20322 max 20322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20322 Ave neighs/atom = 175.19 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 : 791852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791852 -515.56335 -515.56335 440.56845 188.08958 353.03118 780.58458 -515.56335 0 791900 -515.56491 -515.56491 -13.115295 -31.75282 -19.331892 11.738827 -515.56491 0 792000 -515.56494 -515.56494 -3.6019736 1.1038881 -0.81366356 -11.096145 -515.56494 0 792100 -515.56495 -515.56495 0.53187967 -0.95139678 -0.3883333 2.9353691 -515.56495 0 792200 -515.56495 -515.56495 -0.11878587 2.8278016 1.8439134 -5.0280726 -515.56495 0 792300 -515.56495 -515.56495 0.13457271 0.12854424 0.068037385 0.20713652 -515.56495 0 792400 -515.56495 -515.56495 -0.0018565442 -0.0039267006 -0.010981827 0.0093388952 -515.56495 0 792492 -515.56495 -515.56495 2.030822e-05 -8.9463692e-07 -2.660963e-05 8.8428928e-05 -515.56495 0 Loop time of 0.789547 on 1 procs for 640 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 = -515.563354059 -515.564950975 -515.564950975 Force two-norm initial, final = 0.72634 7.68881e-08 Force max component initial, final = 0.615588 6.97413e-08 Final line search alpha, max atom move = 1 6.97413e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60333 | 0.60333 | 0.60333 | 0.0 | 76.41 Neigh | 0.096566 | 0.096566 | 0.096566 | 0.0 | 12.23 Comm | 0.025688 | 0.025688 | 0.025688 | 0.0 | 3.25 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.08 Other | | 0.06317 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20322 ave 20322 max 20322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20322 Ave neighs/atom = 175.19 Neighbor list builds = 186 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792492 -515.49917 -515.49917 383.10678 220.52334 233.22708 695.56992 -515.49917 0 792500 -515.49995 -515.49995 51.705537 142.46665 -120.69334 133.3433 -515.49995 0 792600 -515.50014 -515.50014 13.449172 15.551721 15.233079 9.5627176 -515.50014 0 792700 -515.50014 -515.50014 0.18065441 0.54730479 0.28306646 -0.28840803 -515.50014 0 792800 -515.50014 -515.50014 -0.075616903 -0.099059844 -0.35813616 0.23034529 -515.50014 0 792900 -515.50014 -515.50014 0.0025161145 0.003906922 0.026503 -0.022861578 -515.50014 0 792924 -515.50014 -515.50014 -0.0011815344 -0.0015308774 -0.00054400694 -0.0014697188 -515.50014 0 Loop time of 0.511459 on 1 procs for 432 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 = -515.499172954 -515.500138303 -515.500138303 Force two-norm initial, final = 0.624162 2.52115e-06 Force max component initial, final = 0.54865 1.20764e-06 Final line search alpha, max atom move = 1 1.20764e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4288 | 0.4288 | 0.4288 | 0.0 | 83.84 Neigh | 0.021406 | 0.021406 | 0.021406 | 0.0 | 4.19 Comm | 0.015141 | 0.015141 | 0.015141 | 0.0 | 2.96 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.09 Other | | 0.04555 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 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 : 792924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792924 -515.46231 -515.46231 242.82018 150.13169 79.611701 498.71714 -515.46231 0 793000 -515.46267 -515.46267 -0.18748044 -2.728551 -4.5440399 6.7101496 -515.46267 0 793100 -515.46267 -515.46267 0.011050232 -0.0036884411 -0.067746925 0.10458606 -515.46267 0 793178 -515.46267 -515.46267 -0.028079389 -0.035652894 -0.013413905 -0.035171367 -515.46267 0 Loop time of 0.299273 on 1 procs for 254 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 = -515.462307285 -515.462673645 -515.462673645 Force two-norm initial, final = 0.423209 4.10542e-05 Force max component initial, final = 0.39345 2.81291e-05 Final line search alpha, max atom move = 1 2.81291e-05 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23935 | 0.23935 | 0.23935 | 0.0 | 79.98 Neigh | 0.024557 | 0.024557 | 0.024557 | 0.0 | 8.21 Comm | 0.0093091 | 0.0093091 | 0.0093091 | 0.0 | 3.11 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.01 Modify | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.09 Other | | 0.02576 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 793178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793178 -515.45685 -515.45685 118.04706 138.04851 -91.325959 307.41862 -515.45685 0 793200 -515.45698 -515.45698 -5.4101869 -3.6487931 -5.7532425 -6.8285252 -515.45698 0 793300 -515.457 -515.457 1.1962099 1.557313 2.5043377 -0.47302095 -515.457 0 793400 -515.45701 -515.45701 -2.4341893 -2.7581013 -1.532574 -3.0118926 -515.45701 0 793500 -515.45701 -515.45701 -0.81498609 -0.54214249 -0.95903066 -0.94378512 -515.45701 0 793600 -515.45701 -515.45701 5.9821431e-05 0.00021047391 0.0003203172 -0.00035132682 -515.45701 0 793609 -515.45701 -515.45701 0.00039697382 0.00073439931 0.00054564065 -8.9118492e-05 -515.45701 0 Loop time of 0.473598 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 = -515.456851513 -515.457005224 -515.457005224 Force two-norm initial, final = 0.278726 2.01821e-06 Force max component initial, final = 0.24256 5.79457e-07 Final line search alpha, max atom move = 1 5.79457e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40375 | 0.40375 | 0.40375 | 0.0 | 85.25 Neigh | 0.013114 | 0.013114 | 0.013114 | 0.0 | 2.77 Comm | 0.013729 | 0.013729 | 0.013729 | 0.0 | 2.90 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.09 Other | | 0.04248 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 793609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793609 -515.48077 -515.48077 -88.318024 -6.9153314 -248.88492 -9.1538234 -515.48077 0 793700 -515.4811 -515.4811 -3.2422751 0.21080081 -4.9425675 -4.9950586 -515.4811 0 793800 -515.48111 -515.48111 -0.74631589 2.2848023 1.0922532 -5.6160032 -515.48111 0 793900 -515.48111 -515.48111 -0.61977729 -0.97686323 -0.93450589 0.052037238 -515.48111 0 794000 -515.48111 -515.48111 0.0019469058 0.0050035387 0.015408928 -0.014571749 -515.48111 0 794100 -515.48111 -515.48111 1.4690192e-06 4.430244e-06 3.8652396e-06 -3.888426e-06 -515.48111 0 794200 -515.48111 -515.48111 6.6159276e-08 2.9923451e-07 -8.7239417e-08 -1.3517267e-08 -515.48111 0 794221 -515.48111 -515.48111 1.6627157e-08 7.3804532e-09 1.3298385e-08 2.9202631e-08 -515.48111 0 Loop time of 0.70727 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 = -515.480769295 -515.481106079 -515.481106079 Force two-norm initial, final = 0.217803 3.17789e-11 Force max component initial, final = 0.196387 2.30413e-11 Final line search alpha, max atom move = 1 2.30413e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60415 | 0.60415 | 0.60415 | 0.0 | 85.42 Neigh | 0.01767 | 0.01767 | 0.01767 | 0.0 | 2.50 Comm | 0.020331 | 0.020331 | 0.020331 | 0.0 | 2.87 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.09 Other | | 0.06436 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 32 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 : 794221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794221 -515.52628 -515.52628 -363.14182 -273.85545 -375.42432 -440.14571 -515.52628 0 794300 -515.52733 -515.52733 4.0199625 21.012561 2.1415251 -11.094199 -515.52733 0 794400 -515.52736 -515.52736 -0.50178865 -0.76898668 -0.2179908 -0.51838847 -515.52736 0 794500 -515.52736 -515.52736 -1.70694 -1.0526364 -3.4176558 -0.6505278 -515.52736 0 794600 -515.52736 -515.52736 0.85462992 -1.4831792 0.92124375 3.1258252 -515.52736 0 794700 -515.52736 -515.52736 -0.045787511 -0.10144397 -0.074720827 0.038802268 -515.52736 0 794800 -515.52736 -515.52736 -0.0025589015 0.007571157 -0.010776157 -0.0044717048 -515.52736 0 794900 -515.52736 -515.52736 0.0036246751 0.010252204 0.00019578435 0.00042603669 -515.52736 0 795000 -515.52736 -515.52736 4.235259e-06 1.4013808e-05 1.3284878e-05 -1.4592909e-05 -515.52736 0 795100 -515.52736 -515.52736 3.5895481e-09 2.3347499e-08 -1.169472e-08 -8.8413442e-10 -515.52736 0 795117 -515.52736 -515.52736 -2.036351e-08 -4.7039139e-08 2.2033182e-08 -3.6084574e-08 -515.52736 0 Loop time of 1.03931 on 1 procs for 896 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 = -515.526277815 -515.52736107 -515.52736107 Force two-norm initial, final = 0.533153 5.05006e-11 Force max component initial, final = 0.347288 3.71108e-11 Final line search alpha, max atom move = 1 3.71108e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86146 | 0.86146 | 0.86146 | 0.0 | 82.89 Neigh | 0.05378 | 0.05378 | 0.05378 | 0.0 | 5.17 Comm | 0.031488 | 0.031488 | 0.031488 | 0.0 | 3.03 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.09 Other | | 0.09144 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 795117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795117 -515.58376 -515.58376 -502.6712 -307.93622 -482.70499 -717.37238 -515.58376 0 795200 -515.58564 -515.58564 -16.743284 10.830646 -31.220118 -29.84038 -515.58564 0 795300 -515.58566 -515.58566 -8.6469636 -23.191279 4.4022004 -7.1518118 -515.58566 0 795400 -515.58566 -515.58566 -0.092947103 -0.09228513 -0.049619288 -0.13693689 -515.58566 0 795500 -515.58566 -515.58566 0.060865888 0.66116521 -0.025489066 -0.45307848 -515.58566 0 795530 -515.58566 -515.58566 0.0035214554 -0.030226014 0.064053241 -0.02326286 -515.58566 0 Loop time of 0.508505 on 1 procs for 413 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 = -515.583760565 -515.585663483 -515.585663483 Force two-norm initial, final = 0.757013 8.63138e-05 Force max component initial, final = 0.565914 5.05176e-05 Final line search alpha, max atom move = 1 5.05176e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41382 | 0.41382 | 0.41382 | 0.0 | 81.38 Neigh | 0.034181 | 0.034181 | 0.034181 | 0.0 | 6.72 Comm | 0.015763 | 0.015763 | 0.015763 | 0.0 | 3.10 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.09 Other | | 0.04421 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20258 ave 20258 max 20258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20258 Ave neighs/atom = 174.638 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 : 795530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795530 -515.64443 -515.64443 -466.13899 -31.380905 -564.97152 -802.06456 -515.64443 0 795600 -515.64659 -515.64659 -2.3078172 -49.540397 -17.089388 59.706334 -515.64659 0 795700 -515.64665 -515.64665 -0.21029729 2.8084214 4.9213839 -8.3606972 -515.64665 0 795800 -515.64665 -515.64665 0.19265514 -1.6668424 -1.0235834 3.2683913 -515.64665 0 795900 -515.64665 -515.64665 2.878332 0.91109241 3.2032192 4.5206844 -515.64665 0 796000 -515.64665 -515.64665 -0.061131034 -0.014877162 -0.058134934 -0.11038101 -515.64665 0 796086 -515.64665 -515.64665 -0.00040596444 -0.00033333108 -0.0005176179 -0.00036694434 -515.64665 0 Loop time of 0.689942 on 1 procs for 556 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 = -515.644426593 -515.646654544 -515.646654544 Force two-norm initial, final = 0.807893 7.66486e-07 Force max component initial, final = 0.63255 4.0815e-07 Final line search alpha, max atom move = 1 4.0815e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5375 | 0.5375 | 0.5375 | 0.0 | 77.91 Neigh | 0.071759 | 0.071759 | 0.071759 | 0.0 | 10.40 Comm | 0.02232 | 0.02232 | 0.02232 | 0.0 | 3.23 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.08 Other | | 0.05769 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 Neighbor list builds = 140 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 : 796086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796086 -515.70005 -515.70005 -328.43079 388.99364 -612.63597 -761.65005 -515.70005 0 796100 -515.70184 -515.70184 -298.13868 -168.6449 -341.25313 -384.51801 -515.70184 0 796200 -515.70217 -515.70217 -17.395365 -8.327089 -11.080119 -32.778887 -515.70217 0 796300 -515.70219 -515.70219 2.9698144 13.133091 12.228875 -16.452523 -515.70219 0 796400 -515.70219 -515.70219 1.6358398 3.6639845 3.3883263 -2.1447914 -515.70219 0 796500 -515.70219 -515.70219 -0.037309107 0.036623859 0.2975974 -0.44614858 -515.70219 0 796548 -515.70219 -515.70219 0.1038445 0.20413233 0.0043888938 0.10301227 -515.70219 0 Loop time of 0.639996 on 1 procs for 462 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 = -515.700049023 -515.702193738 -515.702193738 Force two-norm initial, final = 0.856733 0.000184959 Force max component initial, final = 0.600517 0.000160875 Final line search alpha, max atom move = 1 0.000160875 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44496 | 0.44496 | 0.44496 | 0.0 | 69.53 Neigh | 0.1233 | 0.1233 | 0.1233 | 0.0 | 19.27 Comm | 0.023255 | 0.023255 | 0.023255 | 0.0 | 3.63 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.07 Other | | 0.04789 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 242 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796548 -515.7436 -515.7436 -181.15633 732.63954 -636.72578 -639.38275 -515.7436 0 796600 -515.74522 -515.74522 84.784873 98.171324 70.46681 85.716484 -515.74522 0 796700 -515.74535 -515.74535 33.828274 73.143146 52.640076 -24.2984 -515.74535 0 796800 -515.74538 -515.74538 -5.3524028 -12.054003 -10.994822 6.9916162 -515.74538 0 796900 -515.74538 -515.74538 -0.039338422 -0.1521241 0.00033957644 0.033769253 -515.74538 0 797000 -515.74538 -515.74538 -0.00024573214 -0.0051657496 0.0075118625 -0.0030833093 -515.74538 0 797100 -515.74538 -515.74538 -0.00032093505 -0.00075912989 -0.00039331063 0.00018963537 -515.74538 0 797170 -515.74538 -515.74538 -1.9047732e-05 -5.3688468e-05 -0.00011082001 0.00010736529 -515.74538 0 Loop time of 0.801794 on 1 procs for 622 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 = -515.743597211 -515.745379889 -515.745379889 Force two-norm initial, final = 0.9333 1.29139e-07 Force max component initial, final = 0.577522 8.73647e-08 Final line search alpha, max atom move = 1 8.73647e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58704 | 0.58704 | 0.58704 | 0.0 | 73.22 Neigh | 0.12327 | 0.12327 | 0.12327 | 0.0 | 15.37 Comm | 0.027706 | 0.027706 | 0.027706 | 0.0 | 3.46 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.08 Other | | 0.06304 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 240 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797170 -515.768 -515.768 -86.621164 795.52626 -659.82837 -395.56138 -515.768 0 797200 -515.7689 -515.7689 70.102495 52.014029 114.02739 44.266066 -515.7689 0 797300 -515.76899 -515.76899 -4.932603 -5.1273023 -3.7521544 -5.9183522 -515.76899 0 797400 -515.769 -515.769 -0.79926832 -0.52086386 -0.47174097 -1.4052001 -515.769 0 797500 -515.769 -515.769 -0.083255918 0.1011774 -1.0027733 0.65182816 -515.769 0 797600 -515.769 -515.769 0.0050439045 0.0047985094 0.005739793 0.004593411 -515.769 0 797625 -515.769 -515.769 -2.2506014e-05 -0.00041795001 0.00029257231 5.7859665e-05 -515.769 0 Loop time of 0.560137 on 1 procs for 455 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 = -515.768004884 -515.768995966 -515.768995966 Force two-norm initial, final = 0.880268 8.91828e-07 Force max component initial, final = 0.626998 3.29244e-07 Final line search alpha, max atom move = 1 3.29244e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4602 | 0.4602 | 0.4602 | 0.0 | 82.16 Neigh | 0.031854 | 0.031854 | 0.031854 | 0.0 | 5.69 Comm | 0.017221 | 0.017221 | 0.017221 | 0.0 | 3.07 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.09 Other | | 0.0502 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 797625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797625 -515.76034 -515.76034 109.33827 753.16839 -673.90722 248.75364 -515.76034 0 797700 -515.76186 -515.76186 -4.2490285 -2.1725433 -2.241276 -8.3332661 -515.76186 0 797800 -515.76195 -515.76195 1.0505707 -0.056823844 3.8844404 -0.67590447 -515.76195 0 797900 -515.76196 -515.76196 -1.1049097 -0.10098991 -1.1894099 -2.0243293 -515.76196 0 798000 -515.76196 -515.76196 0.068936616 0.10308757 0.18142096 -0.07769868 -515.76196 0 798100 -515.76196 -515.76196 -0.00014983403 -0.0021631422 -0.0014990791 0.0032127193 -515.76196 0 798200 -515.76196 -515.76196 1.7635319e-07 4.3391197e-07 1.39334e-07 -4.4186416e-08 -515.76196 0 798300 -515.76196 -515.76196 7.914301e-09 1.3685219e-08 9.5049688e-10 9.1071871e-09 -515.76196 0 Loop time of 0.801852 on 1 procs for 675 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 = -515.760341832 -515.761956354 -515.761956354 Force two-norm initial, final = 0.836863 6.64406e-11 Force max component initial, final = 0.593556 1.90589e-11 Final line search alpha, max atom move = 1 1.90589e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6607 | 0.6607 | 0.6607 | 0.0 | 82.40 Neigh | 0.044656 | 0.044656 | 0.044656 | 0.0 | 5.57 Comm | 0.024531 | 0.024531 | 0.024531 | 0.0 | 3.06 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.09 Other | | 0.07113 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 798300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798300 -515.70973 -515.70973 400.24216 775.83294 -682.20371 1107.0972 -515.70973 0 798400 -515.71435 -515.71435 3.2069802 -5.2826632 -19.078403 33.982006 -515.71435 0 798500 -515.71437 -515.71437 -0.68136029 0.44177298 -1.2726017 -1.2132521 -515.71437 0 798600 -515.71438 -515.71438 -0.36713495 -0.48263908 -0.25791555 -0.36085023 -515.71438 0 798700 -515.71438 -515.71438 -0.087212323 1.280423 -1.1291783 -0.41288171 -515.71438 0 798800 -515.71438 -515.71438 -0.01717452 0.03279961 -0.078042949 -0.0062802214 -515.71438 0 798900 -515.71438 -515.71438 -0.00043852177 0.0013490658 -0.0012013699 -0.0014632612 -515.71438 0 799000 -515.71438 -515.71438 -0.00026833897 -0.00035563457 -0.00069965805 0.00025027572 -515.71438 0 799100 -515.71438 -515.71438 -3.6528227e-10 4.0176687e-08 -8.8750202e-09 -3.2397513e-08 -515.71438 0 799149 -515.71438 -515.71438 2.0837431e-07 3.9406285e-07 1.1085085e-07 1.2020922e-07 -515.71438 0 Loop time of 0.985783 on 1 procs for 849 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 = -515.709732379 -515.714376107 -515.714376107 Force two-norm initial, final = 1.23679 3.38715e-10 Force max component initial, final = 0.872534 3.10588e-10 Final line search alpha, max atom move = 1 3.10588e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8306 | 0.8306 | 0.8306 | 0.0 | 84.26 Neigh | 0.036553 | 0.036553 | 0.036553 | 0.0 | 3.71 Comm | 0.028969 | 0.028969 | 0.028969 | 0.0 | 2.94 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.09 Other | | 0.08858 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 799149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799149 -515.61592 -515.61592 600.91217 749.37197 -667.28672 1720.6513 -515.61592 0 799200 -515.62458 -515.62458 25.435487 154.85528 -13.428563 -65.120256 -515.62458 0 799300 -515.6248 -515.6248 -25.346498 -22.875283 -46.310892 -6.8533195 -515.6248 0 799400 -515.62481 -515.62481 -0.91068996 -1.9625603 -2.6938262 1.9243166 -515.62481 0 799500 -515.62481 -515.62481 -0.20065176 -0.22573071 -0.21628825 -0.15993632 -515.62481 0 799600 -515.62481 -515.62481 -0.072373502 -0.10487938 -0.1103359 -0.0019052294 -515.62481 0 799700 -515.62481 -515.62481 -0.018050507 -0.087270605 0.011000643 0.02211844 -515.62481 0 799800 -515.62481 -515.62481 -0.065752943 -0.065696376 -0.06061629 -0.070946162 -515.62481 0 799894 -515.62481 -515.62481 -0.0012085968 -0.0016256547 -0.0019451391 -5.4996702e-05 -515.62481 0 Loop time of 0.928196 on 1 procs for 745 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 = -515.61592193 -515.624808965 -515.624808965 Force two-norm initial, final = 1.642 2.98282e-06 Force max component initial, final = 1.35646 1.53447e-06 Final line search alpha, max atom move = 1 1.53447e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73873 | 0.73873 | 0.73873 | 0.0 | 79.59 Neigh | 0.079985 | 0.079985 | 0.079985 | 0.0 | 8.62 Comm | 0.029346 | 0.029346 | 0.029346 | 0.0 | 3.16 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.08 Other | | 0.0792 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 152 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799894 -515.48818 -515.48818 701.13515 648.54252 -606.8856 2061.7485 -515.48818 0 799900 -515.49679 -515.49679 29.295412 113.78876 -16.764545 -9.1379809 -515.49679 0 800000 -515.4998 -515.4998 15.014097 14.889847 24.342367 5.810076 -515.4998 0 800100 -515.49981 -515.49981 -0.10893666 -0.11333643 -0.12495669 -0.088516874 -515.49981 0 800200 -515.49981 -515.49981 -0.49968781 -0.531579 -0.15845573 -0.8090287 -515.49981 0 800300 -515.49981 -515.49981 -0.00093738373 -0.053299431 0.29149327 -0.24100599 -515.49981 0 800400 -515.49981 -515.49981 -0.0008303638 -0.001678654 0.004448148 -0.0052605854 -515.49981 0 800500 -515.49981 -515.49981 -8.5957463e-05 2.2743785e-05 -0.00026448609 -1.6130084e-05 -515.49981 0 800600 -515.49981 -515.49981 2.4271761e-05 2.3325891e-05 2.3903877e-05 2.5585514e-05 -515.49981 0 800700 -515.49981 -515.49981 -2.971888e-09 -3.2240024e-11 -5.3501223e-09 -3.5333017e-09 -515.49981 0 800716 -515.49981 -515.49981 -9.3595496e-10 -1.8169492e-09 -9.7080909e-10 -2.0106587e-11 -515.49981 0 Loop time of 0.941886 on 1 procs for 822 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 = -515.488183639 -515.499807115 -515.499807115 Force two-norm initial, final = 1.8642 7.07077e-12 Force max component initial, final = 1.62594 1.51401e-12 Final line search alpha, max atom move = 1 1.51401e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79172 | 0.79172 | 0.79172 | 0.0 | 84.06 Neigh | 0.036707 | 0.036707 | 0.036707 | 0.0 | 3.90 Comm | 0.02841 | 0.02841 | 0.02841 | 0.0 | 3.02 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.09 Other | | 0.08402 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 800716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800716 -515.33482 -515.33482 749.55875 481.30946 -495.31354 2262.6803 -515.33482 0 800800 -515.34801 -515.34801 3.2775633 2.3266898 8.023546 -0.51754586 -515.34801 0 800900 -515.34804 -515.34804 3.8517364 5.0699939 2.5543457 3.9308696 -515.34804 0 801000 -515.34804 -515.34804 -0.63412308 -0.54929856 -0.85135227 -0.5017184 -515.34804 0 801100 -515.34804 -515.34804 -0.3296254 -0.10359926 -0.35219607 -0.53308085 -515.34804 0 801200 -515.34804 -515.34804 -0.014085575 -0.010201484 0.021173631 -0.05322887 -515.34804 0 801300 -515.34804 -515.34804 0.00038368591 0.00068543608 0.00021947696 0.00024614468 -515.34804 0 801400 -515.34804 -515.34804 2.3799016e-07 -1.0765573e-06 7.8011467e-07 1.0104131e-06 -515.34804 0 801478 -515.34804 -515.34804 -8.4758739e-10 -1.3894174e-08 -7.2129763e-10 1.2072709e-08 -515.34804 0 Loop time of 0.861502 on 1 procs for 762 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 = -515.334817735 -515.348038501 -515.348038501 Force two-norm initial, final = 1.97744 3.08786e-11 Force max component initial, final = 1.78505 1.09651e-11 Final line search alpha, max atom move = 1 1.09651e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72988 | 0.72988 | 0.72988 | 0.0 | 84.72 Neigh | 0.027164 | 0.027164 | 0.027164 | 0.0 | 3.15 Comm | 0.026378 | 0.026378 | 0.026378 | 0.0 | 3.06 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.09 Other | | 0.07712 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 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 : 801478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801478 -515.163 -515.163 743.86519 245.92239 -359.75323 2345.4264 -515.163 0 801500 -515.1763 -515.1763 -136.5811 -56.371311 -173.39793 -179.97407 -515.1763 0 801600 -515.17693 -515.17693 0.36084688 0.16091987 0.46247303 0.45914773 -515.17693 0 801700 -515.17694 -515.17694 -0.1942806 2.0868363 -1.713341 -0.95633716 -515.17694 0 801800 -515.17694 -515.17694 -0.11924419 0.091244945 -0.11378212 -0.33519539 -515.17694 0 801900 -515.17694 -515.17694 -0.0015812173 0.0048176935 -0.0045666311 -0.0049947143 -515.17694 0 802000 -515.17694 -515.17694 -1.4333519e-05 -1.5802237e-05 -1.5858689e-05 -1.1339632e-05 -515.17694 0 802084 -515.17694 -515.17694 -5.1043407e-08 -2.0812995e-07 -1.5047387e-07 2.054736e-07 -515.17694 0 Loop time of 0.697129 on 1 procs for 606 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 = -515.162998424 -515.176936401 -515.176936401 Force two-norm initial, final = 2.00618 3.62613e-10 Force max component initial, final = 1.85099 1.64321e-10 Final line search alpha, max atom move = 1 1.64321e-10 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57722 | 0.57722 | 0.57722 | 0.0 | 82.80 Neigh | 0.036799 | 0.036799 | 0.036799 | 0.0 | 5.28 Comm | 0.021059 | 0.021059 | 0.021059 | 0.0 | 3.02 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.09 Other | | 0.0613 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 802084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802084 -514.98036 -514.98036 671.21229 -74.472803 -238.25504 2326.3647 -514.98036 0 802100 -514.99324 -514.99324 -47.962442 -100.63784 -38.968017 -4.2814659 -514.99324 0 802200 -514.99412 -514.99412 -3.1476106 -6.8455132 -0.12768353 -2.469635 -514.99412 0 802300 -514.99412 -514.99412 -9.3236165 -6.4008399 -8.5843025 -12.985707 -514.99412 0 802400 -514.99412 -514.99412 -0.085880959 -0.079644285 -0.0863315 -0.091667092 -514.99412 0 802500 -514.99412 -514.99412 0.00032703682 0.00022158776 0.00027054985 0.00048897284 -514.99412 0 802514 -514.99412 -514.99412 1.0236702e-05 2.6876528e-05 3.5057514e-05 -3.1223935e-05 -514.99412 0 Loop time of 0.496297 on 1 procs for 430 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 = -514.980355886 -514.994122547 -514.994122547 Force two-norm initial, final = 1.97583 1.66247e-07 Force max component initial, final = 1.83655 5.18014e-08 Final line search alpha, max atom move = 1 5.18014e-08 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40066 | 0.40066 | 0.40066 | 0.0 | 80.73 Neigh | 0.037149 | 0.037149 | 0.037149 | 0.0 | 7.49 Comm | 0.015422 | 0.015422 | 0.015422 | 0.0 | 3.11 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.08 Other | | 0.04256 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 802514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802514 -514.79481 -514.79481 537.40325 -464.24087 -161.26237 2237.713 -514.79481 0 802600 -514.80757 -514.80757 24.690444 32.568582 25.974424 15.528326 -514.80757 0 802700 -514.80762 -514.80762 1.2889272 0.19232496 0.18958939 3.4848672 -514.80762 0 802800 -514.80762 -514.80762 1.25493 2.1380431 1.7677972 -0.14105028 -514.80762 0 802900 -514.80762 -514.80762 0.029007269 0.061396458 -0.2055281 0.23115345 -514.80762 0 803000 -514.80762 -514.80762 -0.22763576 -0.052250118 -0.53341972 -0.097237443 -514.80762 0 803100 -514.80762 -514.80762 -0.08064171 -0.10996186 -0.027183765 -0.10477951 -514.80762 0 803200 -514.80762 -514.80762 -0.023744487 -0.01695797 -0.041272813 -0.013002679 -514.80762 0 803300 -514.80762 -514.80762 -0.00017725599 -0.00020345199 -0.00015171034 -0.00017660566 -514.80762 0 803400 -514.80762 -514.80762 -9.0897165e-07 -3.8978916e-07 -1.7149271e-06 -6.221987e-07 -514.80762 0 803500 -514.80762 -514.80762 -1.7685569e-09 -2.327061e-09 -6.8594204e-09 3.8808106e-09 -514.80762 0 803519 -514.80762 -514.80762 7.6910312e-09 2.5193643e-08 -2.3995085e-09 2.7895958e-10 -514.80762 0 Loop time of 1.14203 on 1 procs for 1005 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 = -514.794812319 -514.807622601 -514.807622601 Force two-norm initial, final = 1.93241 2.48703e-11 Force max component initial, final = 1.76709 1.99055e-11 Final line search alpha, max atom move = 1 1.99055e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93947 | 0.93947 | 0.93947 | 0.0 | 82.26 Neigh | 0.065872 | 0.065872 | 0.065872 | 0.0 | 5.77 Comm | 0.03508 | 0.03508 | 0.03508 | 0.0 | 3.07 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.08 Other | | 0.1004 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4392 ave 4392 max 4392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 Neighbor list builds = 138 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803519 -514.6152 -514.6152 440.11142 -746.60931 -107.93339 2174.877 -514.6152 0 803600 -514.62718 -514.62718 -18.855936 10.877508 -56.837337 -10.607979 -514.62718 0 803700 -514.62722 -514.62722 1.3995313 0.41495321 2.0552836 1.7283572 -514.62722 0 803800 -514.62723 -514.62723 -0.080742065 -0.015298567 -0.12770708 -0.099220547 -514.62723 0 803900 -514.62723 -514.62723 0.0008222192 0.079741644 0.066096958 -0.14337194 -514.62723 0 804000 -514.62723 -514.62723 2.8426683e-05 0.00014055362 -0.0006376443 0.00058237073 -514.62723 0 804100 -514.62723 -514.62723 -1.1503675e-06 -1.4686076e-07 -1.5105906e-06 -1.793651e-06 -514.62723 0 804159 -514.62723 -514.62723 1.912105e-09 1.4059426e-07 -7.4867606e-08 -5.9990336e-08 -514.62723 0 Loop time of 0.778688 on 1 procs for 640 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 = -514.61520298 -514.627226676 -514.627226676 Force two-norm initial, final = 1.92964 1.46786e-10 Force max component initial, final = 1.7179 1.11117e-10 Final line search alpha, max atom move = 1 1.11117e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63416 | 0.63416 | 0.63416 | 0.0 | 81.44 Neigh | 0.051227 | 0.051227 | 0.051227 | 0.0 | 6.58 Comm | 0.024052 | 0.024052 | 0.024052 | 0.0 | 3.09 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.09 Other | | 0.0684 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 804159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804159 -514.45439 -514.45439 476.55914 -727.87434 -42.299629 2199.8514 -514.45439 0 804200 -514.46606 -514.46606 24.290122 -30.144728 -56.92707 159.94216 -514.46606 0 804300 -514.46641 -514.46641 5.6385443 1.3567759 -4.1489027 19.70776 -514.46641 0 804400 -514.46644 -514.46644 -4.0941681 -0.53807504 -3.3097198 -8.4347093 -514.46644 0 804500 -514.46644 -514.46644 -0.48566996 -0.20530604 4.4200842 -5.6717881 -514.46644 0 804600 -514.46644 -514.46644 -0.00067983982 0.014635085 -0.0017597759 -0.014914829 -514.46644 0 804700 -514.46644 -514.46644 0.0078061004 0.0086663211 0.004624866 0.010127114 -514.46644 0 804800 -514.46644 -514.46644 -4.0733974e-05 -3.3449409e-05 -7.5565264e-05 -1.318725e-05 -514.46644 0 804834 -514.46644 -514.46644 -2.9805722e-05 1.814076e-05 -0.00019467768 8.711975e-05 -514.46644 0 Loop time of 0.842992 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 = -514.454388032 -514.466438951 -514.466438951 Force two-norm initial, final = 1.93413 1.70113e-07 Force max component initial, final = 1.73806 1.53843e-07 Final line search alpha, max atom move = 1 1.53843e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66183 | 0.66183 | 0.66183 | 0.0 | 78.51 Neigh | 0.081976 | 0.081976 | 0.081976 | 0.0 | 9.72 Comm | 0.026959 | 0.026959 | 0.026959 | 0.0 | 3.20 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.08 Other | | 0.07139 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 156 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804834 -514.32562 -514.32562 502.09032 -540.91912 -8.7899795 2055.9801 -514.32562 0 804900 -514.33592 -514.33592 -19.170313 -22.970727 -47.832705 13.292493 -514.33592 0 805000 -514.33599 -514.33599 0.88650387 0.88553951 -1.5481954 3.3221675 -514.33599 0 805100 -514.33599 -514.33599 -0.50213583 -2.6545628 -0.78276271 1.930918 -514.33599 0 805200 -514.33599 -514.33599 -1.28312 -0.67289276 -1.8976966 -1.2787708 -514.33599 0 805300 -514.33599 -514.33599 0.016815267 -9.4647863e-05 0.015144976 0.035395472 -514.33599 0 805400 -514.33599 -514.33599 4.3499562e-05 5.5500162e-05 3.2489469e-05 4.2509056e-05 -514.33599 0 805500 -514.33599 -514.33599 4.748393e-07 1.206863e-07 -1.4921008e-06 2.7959324e-06 -514.33599 0 805600 -514.33599 -514.33599 -9.8667027e-10 7.9565223e-10 3.7675298e-09 -7.5231929e-09 -514.33599 0 805603 -514.33599 -514.33599 9.0283185e-10 1.0022332e-08 -1.4363187e-08 7.0493505e-09 -514.33599 0 Loop time of 0.888803 on 1 procs for 769 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 = -514.325619194 -514.335992508 -514.335992508 Force two-norm initial, final = 1.77431 2.4583e-11 Force max component initial, final = 1.62493 1.13547e-11 Final line search alpha, max atom move = 1 1.13547e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75117 | 0.75117 | 0.75117 | 0.0 | 84.52 Neigh | 0.031055 | 0.031055 | 0.031055 | 0.0 | 3.49 Comm | 0.026038 | 0.026038 | 0.026038 | 0.0 | 2.93 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.09 Other | | 0.07957 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 805603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805603 -514.33602 -514.33602 -0.25050135 -0.040601913 -0.25699222 -0.45390992 -514.33602 0 805700 -514.33602 -514.33602 4.9367033e-06 0.00015010218 0.00017028101 -0.00030557308 -514.33602 0 805751 -514.33602 -514.33602 2.2660418e-06 1.1714092e-05 4.4743581e-06 -9.3903253e-06 -514.33602 0 Loop time of 0.162666 on 1 procs for 148 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 = -514.336018509 -514.33601851 -514.33601851 Force two-norm initial, final = 0.000427918 1.35731e-08 Force max component initial, final = 0.000358875 9.26152e-09 Final line search alpha, max atom move = 1 9.26152e-09 Iterations, force evaluations = 148 296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14283 | 0.14283 | 0.14283 | 0.0 | 87.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044992 | 0.0044992 | 0.0044992 | 0.0 | 2.77 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.09 Other | | 0.01517 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 805751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805751 -514.22781 -514.22781 380.59234 -415.62859 -34.037006 1591.4426 -514.22781 0 805800 -514.23435 -514.23435 -122.75185 -216.84032 12.72873 -164.14397 -514.23435 0 805900 -514.23466 -514.23466 -3.7842663 5.2911026 -8.2311099 -8.4127915 -514.23466 0 806000 -514.23467 -514.23467 -0.54962476 0.93311902 -1.58032 -1.0016733 -514.23467 0 806100 -514.23468 -514.23468 -0.014051684 0.33099023 -0.10040851 -0.27273676 -514.23468 0 806200 -514.23468 -514.23468 -0.00044923577 -0.0001397402 -0.000818454 -0.0003895131 -514.23468 0 806300 -514.23468 -514.23468 -5.080676e-07 6.7823226e-06 -7.3633066e-06 -9.4321878e-07 -514.23468 0 806368 -514.23468 -514.23468 -4.9660221e-08 -3.9720692e-08 -1.6671529e-07 5.7455321e-08 -514.23468 0 Loop time of 0.722858 on 1 procs for 617 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 = -514.227813593 -514.234675169 -514.234675169 Force two-norm initial, final = 1.38105 1.46213e-10 Force max component initial, final = 1.25824 1.31836e-10 Final line search alpha, max atom move = 1 1.31836e-10 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59078 | 0.59078 | 0.59078 | 0.0 | 81.73 Neigh | 0.046695 | 0.046695 | 0.046695 | 0.0 | 6.46 Comm | 0.02204 | 0.02204 | 0.02204 | 0.0 | 3.05 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.08 Other | | 0.0626 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 806368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806368 -514.15077 -514.15077 217.10784 -319.30446 -56.457118 1027.0851 -514.15077 0 806400 -514.15388 -514.15388 3.1518586 -6.4221574 16.751528 -0.87379482 -514.15388 0 806500 -514.15401 -514.15401 0.6073478 5.0099014 -0.99083687 -2.1970211 -514.15401 0 806600 -514.15402 -514.15402 1.2376445 0.97158442 0.65230049 2.0890487 -514.15402 0 806700 -514.15402 -514.15402 1.2081268 1.7412311 0.60397369 1.2791758 -514.15402 0 806800 -514.15402 -514.15402 0.76374466 0.8734261 0.5665325 0.85127539 -514.15402 0 806900 -514.15402 -514.15402 0.14378036 0.182297 -0.11838739 0.36743147 -514.15402 0 807000 -514.15402 -514.15402 0.071405965 0.16077793 0.39183481 -0.33839485 -514.15402 0 807100 -514.15402 -514.15402 -0.0096955309 -0.0038672212 -0.015077776 -0.010141595 -514.15402 0 807200 -514.15402 -514.15402 0.00032641592 0.00061100973 0.00015279313 0.00021544491 -514.15402 0 807255 -514.15402 -514.15402 -3.214234e-08 1.1730384e-06 -1.6843572e-06 4.1489185e-07 -514.15402 0 Loop time of 1.02475 on 1 procs for 887 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 = -514.150769869 -514.154019227 -514.154019227 Force two-norm initial, final = 0.915396 3.42811e-09 Force max component initial, final = 0.812269 1.3322e-09 Final line search alpha, max atom move = 1 1.3322e-09 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86662 | 0.86662 | 0.86662 | 0.0 | 84.57 Neigh | 0.034837 | 0.034837 | 0.034837 | 0.0 | 3.40 Comm | 0.029996 | 0.029996 | 0.029996 | 0.0 | 2.93 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.09 Other | | 0.09217 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20182 ave 20182 max 20182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20182 Ave neighs/atom = 173.983 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 : 807255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807255 -514.08716 -514.08716 164.20164 -128.63712 -21.618126 642.86016 -514.08716 0 807300 -514.0888 -514.0888 0.92271793 4.2323168 -3.0916634 1.6275004 -514.0888 0 807400 -514.08882 -514.08882 2.412642 2.57186 2.4108207 2.2552453 -514.08882 0 807500 -514.08883 -514.08883 -2.7600607 -3.948825 -2.1401141 -2.1912431 -514.08883 0 807600 -514.08883 -514.08883 1.9530365 2.1002284 1.9409162 1.8179648 -514.08883 0 807700 -514.08883 -514.08883 0.080914181 -0.030140124 0.09125303 0.18162964 -514.08883 0 807800 -514.08883 -514.08883 0.0026658297 0.0027142061 0.0049709029 0.00031238018 -514.08883 0 807900 -514.08883 -514.08883 0.0017285626 0.0046988888 -0.0038623131 0.0043491121 -514.08883 0 807957 -514.08883 -514.08883 -0.00052683979 0.00076989677 -0.0016407878 -0.00070962832 -514.08883 0 Loop time of 0.788987 on 1 procs for 702 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 = -514.087164263 -514.088825919 -514.088825919 Force two-norm initial, final = 0.577005 1.62746e-06 Force max component initial, final = 0.508482 1.29791e-06 Final line search alpha, max atom move = 1 1.29791e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66835 | 0.66835 | 0.66835 | 0.0 | 84.71 Neigh | 0.026477 | 0.026477 | 0.026477 | 0.0 | 3.36 Comm | 0.022979 | 0.022979 | 0.022979 | 0.0 | 2.91 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.09 Other | | 0.0703 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20278 ave 20278 max 20278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20278 Ave neighs/atom = 174.81 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 : 807957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807957 -514.0397 -514.0397 186.7386 105.99512 27.533732 426.68696 -514.0397 0 808000 -514.04058 -514.04058 -4.34045 -2.6206381 -5.6963929 -4.7043189 -514.04058 0 808100 -514.04059 -514.04059 1.204971 1.9499012 4.8939547 -3.228943 -514.04059 0 808200 -514.04059 -514.04059 0.23417589 0.30531752 -0.21456923 0.61177937 -514.04059 0 808300 -514.04059 -514.04059 0.045044085 0.11277092 0.025492619 -0.0031312871 -514.04059 0 808400 -514.04059 -514.04059 0.0019041905 0.0006576176 0.0019520105 0.0031029435 -514.04059 0 808500 -514.04059 -514.04059 2.9693909e-05 1.3536897e-05 2.0117227e-05 5.5427604e-05 -514.04059 0 808571 -514.04059 -514.04059 -4.0513766e-09 1.6980067e-08 -7.9081444e-09 -2.1226053e-08 -514.04059 0 Loop time of 0.684187 on 1 procs for 614 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 = -514.039696036 -514.040589828 -514.040589828 Force two-norm initial, final = 0.396203 2.41822e-11 Force max component initial, final = 0.337534 1.67923e-11 Final line search alpha, max atom move = 1 1.67923e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58095 | 0.58095 | 0.58095 | 0.0 | 84.91 Neigh | 0.021149 | 0.021149 | 0.021149 | 0.0 | 3.09 Comm | 0.019968 | 0.019968 | 0.019968 | 0.0 | 2.92 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.10 Other | | 0.06131 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20142 ave 20142 max 20142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20142 Ave neighs/atom = 173.638 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 : 808571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808571 -514.01263 -514.01263 168.85255 207.85966 43.703192 254.99481 -514.01263 0 808600 -514.01298 -514.01298 -8.1341561 -18.345443 -6.5668278 0.50980252 -514.01298 0 808700 -514.01299 -514.01299 -2.2211428 0.7644501 -3.0369411 -4.3909374 -514.01299 0 808800 -514.01299 -514.01299 -0.42484215 -1.0061635 -0.065610967 -0.20275203 -514.01299 0 808900 -514.01299 -514.01299 -0.15647807 -0.0061216878 -0.42593541 -0.037377115 -514.01299 0 809000 -514.01299 -514.01299 -0.020426942 -0.022490801 0.0038252563 -0.042615281 -514.01299 0 809100 -514.01299 -514.01299 -9.6387421e-05 -0.00013490984 -5.9604043e-05 -9.4648385e-05 -514.01299 0 809168 -514.01299 -514.01299 4.1907021e-06 3.3410723e-06 5.348829e-06 3.882205e-06 -514.01299 0 Loop time of 0.660052 on 1 procs for 597 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 = -514.012630921 -514.012988799 -514.012988799 Force two-norm initial, final = 0.287945 5.87589e-09 Force max component initial, final = 0.201741 4.2322e-09 Final line search alpha, max atom move = 1 4.2322e-09 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56893 | 0.56893 | 0.56893 | 0.0 | 86.19 Neigh | 0.011006 | 0.011006 | 0.011006 | 0.0 | 1.67 Comm | 0.019029 | 0.019029 | 0.019029 | 0.0 | 2.88 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.09 Other | | 0.06036 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 809168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809168 -514.00838 -514.00838 23.255762 52.166555 -9.3869289 26.987659 -514.00838 0 809200 -514.00844 -514.00844 -0.12677446 0.077297657 -0.31292438 -0.14469664 -514.00844 0 809300 -514.00844 -514.00844 0.89284746 1.1858599 1.1669901 0.3256924 -514.00844 0 809400 -514.00844 -514.00844 0.038525787 0.080918647 0.0030912973 0.031567417 -514.00844 0 809500 -514.00844 -514.00844 0.0087366357 0.0043619481 0.0071047862 0.014743173 -514.00844 0 809600 -514.00844 -514.00844 -4.6713534e-06 -2.151563e-06 -2.0367109e-06 -9.8257863e-06 -514.00844 0 809677 -514.00844 -514.00844 4.4264187e-08 -1.4650722e-07 1.1768291e-07 1.6161688e-07 -514.00844 0 Loop time of 0.542057 on 1 procs for 509 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 = -514.008379012 -514.008440199 -514.008440199 Force two-norm initial, final = 0.0706591 1.97436e-10 Force max component initial, final = 0.0412763 1.2788e-10 Final line search alpha, max atom move = 1 1.2788e-10 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4751 | 0.4751 | 0.4751 | 0.0 | 87.65 Neigh | 0.001647 | 0.001647 | 0.001647 | 0.0 | 0.30 Comm | 0.015139 | 0.015139 | 0.015139 | 0.0 | 2.79 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.09 Other | | 0.04957 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 809677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809677 -514.02709 -514.02709 -154.13711 -163.69684 -76.229377 -222.48512 -514.02709 0 809700 -514.0273 -514.0273 7.1274593 9.6821018 -4.2113557 15.911632 -514.0273 0 809800 -514.02731 -514.02731 -1.1586217 -3.4972631 3.1339758 -3.1125779 -514.02731 0 809900 -514.02731 -514.02731 0.13401243 -1.1238799 0.48981049 1.0361067 -514.02731 0 810000 -514.02731 -514.02731 0.22201547 0.42117721 0.11347594 0.13139326 -514.02731 0 810100 -514.02731 -514.02731 0.0057056039 -0.008185037 -0.0046190713 0.02992092 -514.02731 0 810200 -514.02731 -514.02731 5.2371456e-05 0.00012284157 0.00020123164 -0.00016695885 -514.02731 0 810300 -514.02731 -514.02731 3.2382995e-07 4.0375222e-07 5.3469123e-08 5.142685e-07 -514.02731 0 810395 -514.02731 -514.02731 2.4489817e-08 2.4743496e-08 2.4152246e-08 2.4573708e-08 -514.02731 0 Loop time of 0.815456 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 = -514.02708522 -514.027311796 -514.027311796 Force two-norm initial, final = 0.244477 4.40302e-11 Force max component initial, final = 0.176042 1.95776e-11 Final line search alpha, max atom move = 1 1.95776e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69901 | 0.69901 | 0.69901 | 0.0 | 85.72 Neigh | 0.018418 | 0.018418 | 0.018418 | 0.0 | 2.26 Comm | 0.023942 | 0.023942 | 0.023942 | 0.0 | 2.94 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.09 Other | | 0.07318 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 810395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810395 -514.06751 -514.06751 -231.31119 -192.73768 -73.24291 -427.95297 -514.06751 0 810400 -514.06814 -514.06814 -42.795714 -64.78591 30.350493 -93.951725 -514.06814 0 810500 -514.06825 -514.06825 -8.8296644 -8.0360751 -10.804799 -7.6481194 -514.06825 0 810600 -514.06826 -514.06826 -0.39547033 1.9555943 2.8776275 -6.0196328 -514.06826 0 810700 -514.06826 -514.06826 2.2506279 2.4242253 2.3532008 1.9744576 -514.06826 0 810800 -514.06826 -514.06826 -2.0044338 -4.150437 -0.030894206 -1.8319701 -514.06826 0 810900 -514.06826 -514.06826 -0.025891477 -0.062981926 0.014893953 -0.029586459 -514.06826 0 811000 -514.06826 -514.06826 -0.00095314306 0.0046363545 -0.0050087925 -0.0024869912 -514.06826 0 811100 -514.06826 -514.06826 -9.3346397e-06 -5.608729e-06 -1.2552784e-05 -9.842406e-06 -514.06826 0 811200 -514.06826 -514.06826 -6.8752927e-07 -8.2319785e-07 -4.3662178e-07 -8.0276818e-07 -514.06826 0 811210 -514.06826 -514.06826 -1.0802468e-07 7.8270804e-07 -1.1260644e-06 1.9282321e-08 -514.06826 0 Loop time of 0.944494 on 1 procs for 815 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 = -514.067511474 -514.068258165 -514.068258165 Force two-norm initial, final = 0.409978 1.08999e-09 Force max component initial, final = 0.338587 8.90807e-10 Final line search alpha, max atom move = 1 8.90807e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80875 | 0.80875 | 0.80875 | 0.0 | 85.63 Neigh | 0.022385 | 0.022385 | 0.022385 | 0.0 | 2.37 Comm | 0.027228 | 0.027228 | 0.027228 | 0.0 | 2.88 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.03 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.09 Other | | 0.08499 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 811210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811210 -514.12615 -514.12615 -225.28042 -27.307909 -15.773025 -632.76033 -514.12615 0 811300 -514.12761 -514.12761 -19.511063 -19.247328 -23.648911 -15.63695 -514.12761 0 811400 -514.12762 -514.12762 0.49416598 -2.6390937 0.88459552 3.2369962 -514.12762 0 811496 -514.12762 -514.12762 0.17437734 0.11308862 0.083075455 0.32696796 -514.12762 0 Loop time of 0.343575 on 1 procs for 286 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 = -514.126154152 -514.127623886 -514.127623886 Force two-norm initial, final = 0.549625 0.000282385 Force max component initial, final = 0.500553 0.000258641 Final line search alpha, max atom move = 1 0.000258641 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26461 | 0.26461 | 0.26461 | 0.0 | 77.02 Neigh | 0.040306 | 0.040306 | 0.040306 | 0.0 | 11.73 Comm | 0.011233 | 0.011233 | 0.011233 | 0.0 | 3.27 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Modify | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.08 Other | | 0.0271 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20246 ave 20246 max 20246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20246 Ave neighs/atom = 174.534 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 : 811496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811496 -514.19969 -514.19969 -185.97426 233.28242 51.303433 -842.50864 -514.19969 0 811500 -514.20156 -514.20156 52.398669 138.22659 314.01565 -295.04624 -514.20156 0 811600 -514.20213 -514.20213 13.182662 17.490043 13.545686 8.5122572 -514.20213 0 811700 -514.20215 -514.20215 -0.51364489 -4.9797322 3.5522342 -0.11343667 -514.20215 0 811800 -514.20215 -514.20215 0.0024382663 -0.017060146 0.023720015 0.00065492949 -514.20215 0 811900 -514.20215 -514.20215 -0.00099365202 -0.00083847399 -0.00083337791 -0.0013091041 -514.20215 0 812000 -514.20215 -514.20215 -1.81422e-06 -4.7215453e-06 4.1021154e-07 -1.1313261e-06 -514.20215 0 812081 -514.20215 -514.20215 1.3302948e-07 1.4565984e-07 1.696471e-07 8.3781517e-08 -514.20215 0 Loop time of 0.729864 on 1 procs for 585 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 = -514.199690228 -514.202148104 -514.202148104 Force two-norm initial, final = 0.747448 2.1494e-10 Force max component initial, final = 0.666377 1.34167e-10 Final line search alpha, max atom move = 1 1.34167e-10 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59996 | 0.59996 | 0.59996 | 0.0 | 82.20 Neigh | 0.042958 | 0.042958 | 0.042958 | 0.0 | 5.89 Comm | 0.022014 | 0.022014 | 0.022014 | 0.0 | 3.02 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.08 Other | | 0.06422 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 85 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 : 812081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812081 -514.28865 -514.28865 -237.46807 411.44602 64.707264 -1188.5575 -514.28865 0 812100 -514.29284 -514.29284 61.983214 124.25097 6.6615881 55.037081 -514.29284 0 812200 -514.29335 -514.29335 -3.8174917 -3.278576 -6.4259418 -1.7479572 -514.29335 0 812300 -514.29336 -514.29336 3.2614481 0.58966293 -1.6705313 10.865213 -514.29336 0 812400 -514.29336 -514.29336 0.46729584 -1.226502 0.95508489 1.6733046 -514.29336 0 812500 -514.29337 -514.29337 0.54191015 0.80036915 0.3375429 0.4878184 -514.29337 0 812600 -514.29337 -514.29337 0.0081636056 0.001404849 0.045492728 -0.02240676 -514.29337 0 812700 -514.29337 -514.29337 0.00031552832 0.00017516496 0.00039511123 0.00037630878 -514.29337 0 812800 -514.29337 -514.29337 1.9817394e-07 1.5733358e-05 -1.710947e-05 1.9706343e-06 -514.29337 0 812863 -514.29337 -514.29337 -1.1226779e-07 -1.4429152e-07 -9.3310888e-08 -9.9200967e-08 -514.29337 0 Loop time of 0.896261 on 1 procs for 782 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 = -514.288646947 -514.293367026 -514.293367026 Force two-norm initial, final = 1.05988 1.78261e-10 Force max component initial, final = 0.939948 1.1407e-10 Final line search alpha, max atom move = 1 1.1407e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75488 | 0.75488 | 0.75488 | 0.0 | 84.23 Neigh | 0.034643 | 0.034643 | 0.034643 | 0.0 | 3.87 Comm | 0.026388 | 0.026388 | 0.026388 | 0.0 | 2.94 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.08 Other | | 0.07943 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 812863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812863 -514.40146 -514.40146 -409.91764 490.15381 3.5091602 -1723.4159 -514.40146 0 812900 -514.40994 -514.40994 60.558637 -113.94848 -23.646821 319.27122 -514.40994 0 813000 -514.41046 -514.41046 22.679298 19.736334 17.558072 30.743487 -514.41046 0 813100 -514.41051 -514.41051 -1.1926157 -11.72754 -10.468237 18.617929 -514.41051 0 813200 -514.41053 -514.41053 -5.9697889 -8.1592275 -8.023333 -1.7268064 -514.41053 0 813300 -514.41053 -514.41053 0.65496198 1.7470319 2.7517638 -2.5339097 -514.41053 0 813400 -514.41053 -514.41053 -0.073449028 -0.054949188 -0.15038208 -0.015015819 -514.41053 0 813500 -514.41053 -514.41053 -0.090794356 -0.056512194 -0.070497287 -0.14537359 -514.41053 0 813600 -514.41053 -514.41053 -0.011438749 0.00978117 -0.042340536 -0.0017568809 -514.41053 0 813700 -514.41053 -514.41053 -0.00059080521 -0.00042897236 -0.0010619369 -0.00028150641 -514.41053 0 813734 -514.41053 -514.41053 -0.00024681978 -0.00029758883 -0.0002180517 -0.0002248188 -514.41053 0 Loop time of 1.14011 on 1 procs for 871 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 = -514.401459759 -514.410534508 -514.410534508 Force two-norm initial, final = 1.49472 3.45258e-07 Force max component initial, final = 1.36263 2.35163e-07 Final line search alpha, max atom move = 1 2.35163e-07 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83094 | 0.83094 | 0.83094 | 0.0 | 72.88 Neigh | 0.18064 | 0.18064 | 0.18064 | 0.0 | 15.84 Comm | 0.039273 | 0.039273 | 0.039273 | 0.0 | 3.44 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.08 Other | | 0.08815 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 338 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813734 -514.5491 -514.5491 -499.19854 610.32696 -9.4998528 -2098.4227 -514.5491 0 813800 -514.56116 -514.56116 -0.080756771 -20.85047 35.675058 -15.066859 -514.56116 0 813900 -514.5613 -514.5613 -0.39324038 -1.115375 -1.3557254 1.2913792 -514.5613 0 814000 -514.5613 -514.5613 -0.4256594 -1.0075788 -0.022818986 -0.24658039 -514.5613 0 814100 -514.5613 -514.5613 -0.0400035 -0.12688137 0.10724279 -0.10037192 -514.5613 0 814200 -514.5613 -514.5613 0.00047492151 0.011360185 -0.0051205645 -0.0048148555 -514.5613 0 814268 -514.5613 -514.5613 5.1545187e-05 0.0010096055 -0.00070496649 -0.00015000343 -514.5613 0 Loop time of 0.676664 on 1 procs for 534 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 = -514.549097404 -514.561298535 -514.561298535 Force two-norm initial, final = 1.81447 2.86694e-06 Force max component initial, final = 1.65853 7.97433e-07 Final line search alpha, max atom move = 1 7.97433e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53903 | 0.53903 | 0.53903 | 0.0 | 79.66 Neigh | 0.058356 | 0.058356 | 0.058356 | 0.0 | 8.62 Comm | 0.021115 | 0.021115 | 0.021115 | 0.0 | 3.12 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.08 Other | | 0.05749 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 102 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 : 814268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814268 -514.72959 -514.72959 -502.44386 681.9567 48.625306 -2237.9136 -514.72959 0 814300 -514.74219 -514.74219 -7.6843688 23.239786 -43.102348 -3.1905445 -514.74219 0 814400 -514.74273 -514.74273 6.9346753 1.3470444 8.0106888 11.446293 -514.74273 0 814500 -514.74274 -514.74274 -3.6201978 -6.9116394 -1.2828739 -2.6660801 -514.74274 0 814600 -514.74274 -514.74274 -0.35066076 -0.095951213 -0.61607446 -0.33995661 -514.74274 0 814700 -514.74274 -514.74274 0.0025853476 0.048052556 -0.041107802 0.00081128856 -514.74274 0 814759 -514.74274 -514.74274 -0.029110139 -0.079185174 0.027476963 -0.035622206 -514.74274 0 Loop time of 0.58783 on 1 procs for 491 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 = -514.729590359 -514.742743033 -514.742743033 Force two-norm initial, final = 1.94159 7.27484e-05 Force max component initial, final = 1.76805 6.25178e-05 Final line search alpha, max atom move = 1 6.25178e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46668 | 0.46668 | 0.46668 | 0.0 | 79.39 Neigh | 0.053897 | 0.053897 | 0.053897 | 0.0 | 9.17 Comm | 0.018373 | 0.018373 | 0.018373 | 0.0 | 3.13 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.08 Other | | 0.04829 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 99 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 : 814759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814759 -514.93039 -514.93039 -519.48799 545.9578 141.60943 -2246.0312 -514.93039 0 814800 -514.94343 -514.94343 40.740395 -24.011203 17.469128 128.76326 -514.94343 0 814900 -514.94387 -514.94387 -33.967441 -30.782902 -52.001263 -19.118159 -514.94387 0 815000 -514.94388 -514.94388 0.53870443 0.6507106 0.064509026 0.90089366 -514.94388 0 815100 -514.94388 -514.94388 5.0659226 4.6192578 7.3818007 3.1967092 -514.94388 0 815200 -514.94388 -514.94388 -0.56985786 -0.71389373 -0.65866519 -0.33701466 -514.94388 0 815300 -514.94388 -514.94388 -0.20492314 0.098506984 -0.12005462 -0.59322179 -514.94388 0 815400 -514.94388 -514.94388 -0.001783953 -0.030242412 0.0017181501 0.023172403 -514.94388 0 815500 -514.94388 -514.94388 -0.00098827928 -0.0019018925 -0.0028992911 0.0018363457 -514.94388 0 815600 -514.94388 -514.94388 -3.8104097e-05 4.4911751e-05 0.00013196855 -0.00029119259 -514.94388 0 815700 -514.94388 -514.94388 -4.3039036e-09 -2.6266172e-07 -9.7586184e-08 3.4733619e-07 -514.94388 0 815716 -514.94388 -514.94388 -4.0096304e-08 2.2241329e-07 -6.0718827e-07 2.6448607e-07 -514.94388 0 Loop time of 1.11934 on 1 procs for 957 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 = -514.930389612 -514.943878057 -514.943878057 Force two-norm initial, final = 1.93158 5.56049e-10 Force max component initial, final = 1.77383 4.79411e-10 Final line search alpha, max atom move = 1 4.79411e-10 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92848 | 0.92848 | 0.92848 | 0.0 | 82.95 Neigh | 0.059672 | 0.059672 | 0.059672 | 0.0 | 5.33 Comm | 0.033452 | 0.033452 | 0.033452 | 0.0 | 2.99 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.09 Other | | 0.09656 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 108 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 : 815716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815716 -515.13966 -515.13966 -555.71164 273.27038 249.1484 -2189.5537 -515.13966 0 815800 -515.15318 -515.15318 68.42387 59.744436 101.22201 44.30516 -515.15318 0 815900 -515.15321 -515.15321 2.3449349 2.7566447 -1.7701985 6.0483584 -515.15321 0 816000 -515.15321 -515.15321 2.2889151 0.41547883 4.7580733 1.6931932 -515.15321 0 816100 -515.15321 -515.15321 2.4527143 2.5513409 1.2417195 3.5650827 -515.15321 0 816200 -515.15321 -515.15321 -0.038418101 -0.053074722 -0.0049781069 -0.057201473 -515.15321 0 816300 -515.15321 -515.15321 -0.0033490937 -0.0070663681 -0.0035203952 0.0005394823 -515.15321 0 816400 -515.15321 -515.15321 -0.00015618672 -7.2147258e-05 -0.00028959554 -0.00010681737 -515.15321 0 816448 -515.15321 -515.15321 -6.2262738e-07 -1.3872805e-05 -2.2072579e-05 3.4077502e-05 -515.15321 0 Loop time of 0.836795 on 1 procs for 732 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 = -515.1396558 -515.153214818 -515.153214818 Force two-norm initial, final = 1.86686 5.64413e-08 Force max component initial, final = 1.7287 2.69109e-08 Final line search alpha, max atom move = 1 2.69109e-08 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70801 | 0.70801 | 0.70801 | 0.0 | 84.61 Neigh | 0.030411 | 0.030411 | 0.030411 | 0.0 | 3.63 Comm | 0.024091 | 0.024091 | 0.024091 | 0.0 | 2.88 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.09 Other | | 0.07341 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 816448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816448 -515.34629 -515.34629 -546.47794 27.616677 385.33109 -2052.3816 -515.34629 0 816500 -515.35886 -515.35886 -1.5060504 -7.6162574 -58.611012 61.709118 -515.35886 0 816600 -515.35913 -515.35913 0.54049347 22.81531 -10.387882 -10.805948 -515.35913 0 816700 -515.35914 -515.35914 -3.077048 -3.6495213 -3.1820736 -2.3995492 -515.35914 0 816800 -515.35914 -515.35914 -0.2777101 -0.57325343 -0.5504925 0.29061563 -515.35914 0 816900 -515.35914 -515.35914 0.25623721 -1.0335832 0.41520878 1.387086 -515.35914 0 817000 -515.35914 -515.35914 -0.041181091 -0.082419558 0.030688637 -0.071812352 -515.35914 0 817100 -515.35914 -515.35914 -0.00047706363 -0.0017742153 0.0018122366 -0.0014692122 -515.35914 0 817200 -515.35914 -515.35914 -2.1286823e-05 -1.9570197e-05 -1.9978272e-05 -2.4312001e-05 -515.35914 0 817260 -515.35914 -515.35914 5.2586074e-07 4.4223031e-07 5.1470203e-07 6.2064988e-07 -515.35914 0 Loop time of 0.976403 on 1 procs for 812 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 = -515.346294117 -515.359142554 -515.359142554 Force two-norm initial, final = 1.76583 7.28098e-10 Force max component initial, final = 1.61994 4.89985e-10 Final line search alpha, max atom move = 1 4.89985e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77925 | 0.77925 | 0.77925 | 0.0 | 79.81 Neigh | 0.085681 | 0.085681 | 0.085681 | 0.0 | 8.78 Comm | 0.030323 | 0.030323 | 0.030323 | 0.0 | 3.11 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.08 Other | | 0.08016 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 Neighbor list builds = 163 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817260 -515.53856 -515.53856 -483.60325 -140.87866 533.09245 -1843.0236 -515.53856 0 817300 -515.54952 -515.54952 2.3327971 -3.0586271 -19.573405 29.630424 -515.54952 0 817400 -515.54975 -515.54975 6.1186331 7.7518 8.1453185 2.4587808 -515.54975 0 817500 -515.54977 -515.54977 -0.41547735 -0.5084381 -1.1934714 0.45547744 -515.54977 0 817600 -515.54977 -515.54977 0.053552214 0.24832915 -0.22760299 0.13993048 -515.54977 0 817700 -515.54977 -515.54977 -0.0011618404 0.00045669998 -0.0028852104 -0.0010570108 -515.54977 0 817800 -515.54977 -515.54977 -0.00010162295 -7.2531227e-05 -0.00011470924 -0.0001176284 -515.54977 0 817880 -515.54977 -515.54977 -3.7322457e-08 -2.4967171e-08 7.9968915e-09 -9.499709e-08 -515.54977 0 Loop time of 0.817508 on 1 procs for 620 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 = -515.538563656 -515.549769487 -515.549769487 Force two-norm initial, final = 1.62881 1.83734e-10 Force max component initial, final = 1.45434 7.49797e-11 Final line search alpha, max atom move = 1 7.49797e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62 | 0.62 | 0.62 | 0.0 | 75.84 Neigh | 0.10396 | 0.10396 | 0.10396 | 0.0 | 12.72 Comm | 0.026952 | 0.026952 | 0.026952 | 0.0 | 3.30 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.08 Other | | 0.06581 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 184 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817880 -515.70401 -515.70401 -376.6242 -251.01072 644.48154 -1523.3434 -515.70401 0 817900 -515.71238 -515.71238 -64.861689 -7.8601467 -155.13496 -31.589958 -515.71238 0 818000 -515.71277 -515.71277 5.525547 5.0729649 2.9671304 8.5365457 -515.71277 0 818100 -515.71278 -515.71278 -1.9448438 -0.47625537 -3.6570188 -1.7012572 -515.71278 0 818200 -515.71278 -515.71278 -0.11664636 -0.14271966 0.11209117 -0.31931059 -515.71278 0 818300 -515.71278 -515.71278 -0.54153905 0.41370209 -1.1082724 -0.93004686 -515.71278 0 818400 -515.71278 -515.71278 -0.027601108 -0.040329949 -0.029927309 -0.012546066 -515.71278 0 818500 -515.71278 -515.71278 -0.0025567586 -0.004203079 -0.0097372817 0.0062700848 -515.71278 0 818600 -515.71278 -515.71278 1.0067015e-07 -6.2215961e-05 6.3787402e-05 -1.2694299e-06 -515.71278 0 818700 -515.71278 -515.71278 6.2728032e-10 -5.3470551e-08 4.0008175e-08 1.5344217e-08 -515.71278 0 818722 -515.71278 -515.71278 -2.0248512e-09 -1.3939878e-09 -5.6264557e-09 9.4588988e-10 -515.71278 0 Loop time of 0.966776 on 1 procs for 842 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 = -515.704014739 -515.712775651 -515.712775651 Force two-norm initial, final = 1.41754 1.1046e-11 Force max component initial, final = 1.20184 4.43721e-12 Final line search alpha, max atom move = 1 4.43721e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8308 | 0.8308 | 0.8308 | 0.0 | 85.93 Neigh | 0.021441 | 0.021441 | 0.021441 | 0.0 | 2.22 Comm | 0.027276 | 0.027276 | 0.027276 | 0.0 | 2.82 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.09 Other | | 0.08622 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 818722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818722 -515.82994 -515.82994 -268.88821 -335.81561 689.07499 -1159.924 -515.82994 0 818800 -515.83582 -515.83582 -8.2800942 5.2957113 35.535353 -65.671346 -515.83582 0 818900 -515.83585 -515.83585 7.0948365 3.7083313 3.4992792 14.076899 -515.83585 0 819000 -515.83585 -515.83585 -7.8088115 -6.9851212 -10.055962 -6.3853514 -515.83585 0 819100 -515.83585 -515.83585 -0.0018508083 -0.020887645 0.0051725365 0.010162684 -515.83585 0 819200 -515.83585 -515.83585 6.6812607e-06 -0.00015070654 -0.00013628839 0.00030703871 -515.83585 0 819217 -515.83585 -515.83585 -0.0022962853 0.0023384894 -0.0012496184 -0.007977727 -515.83585 0 Loop time of 0.651542 on 1 procs for 495 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 = -515.829940931 -515.835854112 -515.835854112 Force two-norm initial, final = 1.1723 6.64456e-06 Force max component initial, final = 0.91499 6.29448e-06 Final line search alpha, max atom move = 1 6.29448e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48428 | 0.48428 | 0.48428 | 0.0 | 74.33 Neigh | 0.093951 | 0.093951 | 0.093951 | 0.0 | 14.42 Comm | 0.021768 | 0.021768 | 0.021768 | 0.0 | 3.34 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.07 Other | | 0.05095 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 Neighbor list builds = 186 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819217 -515.90663 -515.90663 -135.42907 -361.17233 663.85238 -708.96727 -515.90663 0 819300 -515.90948 -515.90948 9.9359253 17.136031 -7.1500208 19.821766 -515.90948 0 819400 -515.90951 -515.90951 0.56107611 0.58610063 0.3585625 0.73856518 -515.90951 0 819500 -515.90951 -515.90951 -0.041762485 -0.091270468 -0.072120115 0.038103127 -515.90951 0 819532 -515.90951 -515.90951 0.11414861 0.14464179 0.016527208 0.18127682 -515.90951 0 Loop time of 0.3963 on 1 procs for 315 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 = -515.906634072 -515.909505398 -515.909505398 Force two-norm initial, final = 0.863755 0.000183688 Force max component initial, final = 0.559206 0.000143008 Final line search alpha, max atom move = 1 0.000143008 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31689 | 0.31689 | 0.31689 | 0.0 | 79.96 Neigh | 0.033315 | 0.033315 | 0.033315 | 0.0 | 8.41 Comm | 0.012353 | 0.012353 | 0.012353 | 0.0 | 3.12 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.08 Other | | 0.03335 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 819532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819532 -515.93304 -515.93304 -60.002921 -496.20573 591.13562 -274.93866 -515.93304 0 819600 -515.93381 -515.93381 3.2759652 -4.7293647 14.493128 0.064132448 -515.93381 0 819700 -515.93382 -515.93382 0.082072111 -2.5693314 1.4615666 1.3539811 -515.93382 0 819800 -515.93382 -515.93382 0.30145383 -0.26880799 1.2249437 -0.051774199 -515.93382 0 819900 -515.93382 -515.93382 0.073850387 0.076608384 -0.10622333 0.2511661 -515.93382 0 820000 -515.93382 -515.93382 0.0026116978 0.0026433942 0.001623331 0.0035683683 -515.93382 0 820100 -515.93382 -515.93382 3.1321485e-05 3.0844387e-05 3.1622368e-05 3.1497699e-05 -515.93382 0 820200 -515.93382 -515.93382 1.0636911e-06 8.2181494e-07 1.1268479e-06 1.2424104e-06 -515.93382 0 820264 -515.93382 -515.93382 -8.3042459e-09 -1.3173505e-08 -1.4828212e-09 -1.0256412e-08 -515.93382 0 Loop time of 0.867664 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 = -515.933043609 -515.933820913 -515.933820913 Force two-norm initial, final = 0.660289 3.38967e-11 Force max component initial, final = 0.466242 1.03924e-11 Final line search alpha, max atom move = 1 1.03924e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72412 | 0.72412 | 0.72412 | 0.0 | 83.46 Neigh | 0.040315 | 0.040315 | 0.040315 | 0.0 | 4.65 Comm | 0.025755 | 0.025755 | 0.025755 | 0.0 | 2.97 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.09 Other | | 0.07656 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 820264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820264 -515.91796 -515.91796 -111.64157 -838.35616 529.26856 -25.837116 -515.91796 0 820300 -515.91826 -515.91826 -1.814251 2.6344598 -0.42024024 -7.6569726 -515.91826 0 820400 -515.91826 -515.91826 -1.3383125 6.2684145 -0.89625889 -9.3870932 -515.91826 0 820500 -515.91827 -515.91827 -0.82254247 -1.623409 1.3223544 -2.1665728 -515.91827 0 820600 -515.91827 -515.91827 -0.14241935 0.090321817 -0.037662368 -0.4799175 -515.91827 0 820659 -515.91827 -515.91827 0.02281272 0.05751571 -0.024285405 0.035207855 -515.91827 0 Loop time of 0.461577 on 1 procs for 395 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 = -515.917962718 -515.918265803 -515.918265803 Force two-norm initial, final = 0.784739 5.68434e-05 Force max component initial, final = 0.661212 4.53769e-05 Final line search alpha, max atom move = 1 4.53769e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39463 | 0.39463 | 0.39463 | 0.0 | 85.49 Neigh | 0.012111 | 0.012111 | 0.012111 | 0.0 | 2.62 Comm | 0.01325 | 0.01325 | 0.01325 | 0.0 | 2.87 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.08 Other | | 0.04111 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 820659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820659 -515.87289 -515.87289 -148.63329 -1070.3319 507.94646 116.4856 -515.87289 0 820700 -515.87357 -515.87357 -0.4630667 -2.4334405 -2.2231619 3.2674024 -515.87357 0 820800 -515.87357 -515.87357 -0.21155017 -0.46375817 0.21170333 -0.38259569 -515.87357 0 820900 -515.87357 -515.87357 -0.061074497 -0.057064541 -0.082401163 -0.043757789 -515.87357 0 821000 -515.87357 -515.87357 -0.044382376 -0.015297891 -0.059998078 -0.057851158 -515.87357 0 821029 -515.87357 -515.87357 -0.011855294 -0.04487093 -0.087688987 0.096994035 -515.87357 0 Loop time of 0.428922 on 1 procs for 370 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 = -515.87288784 -515.873574308 -515.873574308 Force two-norm initial, final = 0.948049 0.000141121 Force max component initial, final = 0.844116 7.64823e-05 Final line search alpha, max atom move = 1 7.64823e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36767 | 0.36767 | 0.36767 | 0.0 | 85.72 Neigh | 0.010334 | 0.010334 | 0.010334 | 0.0 | 2.41 Comm | 0.012167 | 0.012167 | 0.012167 | 0.0 | 2.84 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.09 Other | | 0.03826 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 821029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821029 -515.80577 -515.80577 -59.609388 -941.55003 499.01404 263.70783 -515.80577 0 821100 -515.80684 -515.80684 0.54986474 -0.30653807 2.3248485 -0.3687162 -515.80684 0 821200 -515.80684 -515.80684 0.12237259 0.22222708 0.22710287 -0.082212176 -515.80684 0 821300 -515.80684 -515.80684 -0.00081324729 -0.017603013 0.0054866962 0.0096765747 -515.80684 0 821328 -515.80684 -515.80684 -0.0036949784 0.0088600471 0.0021200919 -0.022065074 -515.80684 0 Loop time of 0.33635 on 1 procs for 299 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 = -515.805771525 -515.806840537 -515.806840537 Force two-norm initial, final = 0.886303 1.91166e-05 Force max component initial, final = 0.742476 1.73974e-05 Final line search alpha, max atom move = 1 1.73974e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28557 | 0.28557 | 0.28557 | 0.0 | 84.90 Neigh | 0.011762 | 0.011762 | 0.011762 | 0.0 | 3.50 Comm | 0.0097232 | 0.0097232 | 0.0097232 | 0.0 | 2.89 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.09 Other | | 0.02893 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20170 ave 20170 max 20170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20170 Ave neighs/atom = 173.879 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 : 821328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821328 -515.72405 -515.72405 145.70856 -515.93616 487.5337 465.52813 -515.72405 0 821400 -515.7255 -515.7255 1.8800037 13.362396 -1.7039037 -6.0184816 -515.7255 0 821500 -515.7255 -515.7255 1.7983878 2.1008186 -0.59595447 3.8902993 -515.7255 0 821600 -515.7255 -515.7255 0.057432791 -0.049026875 0.66546487 -0.44413962 -515.7255 0 821700 -515.7255 -515.7255 0.13213754 0.00097815898 0.091687873 0.3037466 -515.7255 0 821800 -515.7255 -515.7255 -0.0040528023 -0.077797285 0.093283954 -0.027645075 -515.7255 0 821900 -515.7255 -515.7255 -0.0015456704 -0.0040249426 -0.0036282382 0.0030161696 -515.7255 0 822000 -515.7255 -515.7255 -0.0014814579 -0.0014523905 -0.0010373449 -0.0019546382 -515.7255 0 822100 -515.7255 -515.7255 -2.4682e-07 -2.1568708e-07 -1.9126711e-07 -3.335058e-07 -515.7255 0 822177 -515.7255 -515.7255 1.139766e-08 6.9829737e-10 -1.7240079e-08 5.0734763e-08 -515.7255 0 Loop time of 0.967536 on 1 procs for 849 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 = -515.724048668 -515.725501098 -515.725501098 Force two-norm initial, final = 0.707901 4.24202e-11 Force max component initial, final = 0.406821 4.00027e-11 Final line search alpha, max atom move = 1 4.00027e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83024 | 0.83024 | 0.83024 | 0.0 | 85.81 Neigh | 0.022591 | 0.022591 | 0.022591 | 0.0 | 2.33 Comm | 0.027383 | 0.027383 | 0.027383 | 0.0 | 2.83 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.09 Other | | 0.08628 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20350 ave 20350 max 20350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20350 Ave neighs/atom = 175.431 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 : 822177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822177 -515.63696 -515.63696 347.54243 -68.243181 433.90665 676.96383 -515.63696 0 822200 -515.6386 -515.6386 -3.8515499 2.7354072 -2.5409936 -11.749063 -515.6386 0 822300 -515.63868 -515.63868 -0.42110292 7.1223581 -1.2679955 -7.1176714 -515.63868 0 822400 -515.63868 -515.63868 -2.8810492 -4.0402033 -5.9484718 1.3455273 -515.63868 0 822500 -515.63868 -515.63868 -0.54220226 -0.11530991 -0.92096753 -0.59032934 -515.63868 0 822600 -515.63868 -515.63868 -0.20287951 -0.27374231 -0.11678649 -0.21810972 -515.63868 0 822615 -515.63868 -515.63868 0.0017245342 -0.02078155 0.012278802 0.01367635 -515.63868 0 Loop time of 0.51997 on 1 procs for 438 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 = -515.636960778 -515.638684866 -515.638684866 Force two-norm initial, final = 0.681724 2.25013e-05 Force max component initial, final = 0.533808 1.63897e-05 Final line search alpha, max atom move = 1 1.63897e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43937 | 0.43937 | 0.43937 | 0.0 | 84.50 Neigh | 0.018758 | 0.018758 | 0.018758 | 0.0 | 3.61 Comm | 0.015018 | 0.015018 | 0.015018 | 0.0 | 2.89 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.03 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.09 Other | | 0.04621 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20322 ave 20322 max 20322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20322 Ave neighs/atom = 175.19 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 : 822615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822615 -515.5562 -515.5562 442.88903 202.37098 343.07112 783.22498 -515.5562 0 822700 -515.55776 -515.55776 0.97756951 11.780959 -12.821111 3.972861 -515.55776 0 822800 -515.55776 -515.55776 -5.4600648 -1.2999384 -4.1378365 -10.942419 -515.55776 0 822900 -515.55776 -515.55776 7.6319027 7.9310646 10.492643 4.4720006 -515.55776 0 823000 -515.55776 -515.55776 -0.063309712 -0.15836839 -0.18057265 0.1490119 -515.55776 0 823100 -515.55776 -515.55776 0.095165282 0.11673528 0.045515473 0.12324509 -515.55776 0 823200 -515.55776 -515.55776 -0.038907797 -0.021315537 -0.046593902 -0.048813951 -515.55776 0 823300 -515.55776 -515.55776 0.0019396424 -0.0013676738 -0.012141733 0.019328334 -515.55776 0 823400 -515.55776 -515.55776 -6.508542e-05 -0.00029322698 -0.0002823982 0.00038036893 -515.55776 0 823500 -515.55776 -515.55776 8.9824479e-09 -5.3320735e-10 -2.1788677e-10 2.7698438e-08 -515.55776 0 823533 -515.55776 -515.55776 -4.9120804e-09 -7.1012343e-08 2.7481658e-08 2.8794444e-08 -515.55776 0 Loop time of 1.05405 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 = -515.556203034 -515.55776259 -515.55776259 Force two-norm initial, final = 0.72622 6.54602e-11 Force max component initial, final = 0.61768 5.60097e-11 Final line search alpha, max atom move = 1 5.60097e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89899 | 0.89899 | 0.89899 | 0.0 | 85.29 Neigh | 0.02886 | 0.02886 | 0.02886 | 0.0 | 2.74 Comm | 0.030398 | 0.030398 | 0.030398 | 0.0 | 2.88 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.08 Other | | 0.09473 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20322 ave 20322 max 20322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20322 Ave neighs/atom = 175.19 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 : 823533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823533 -515.49432 -515.49432 370.5042 213.83337 219.73565 677.94359 -515.49432 0 823600 -515.49519 -515.49519 -8.9466724 -11.641819 7.2887353 -22.486933 -515.49519 0 823700 -515.49521 -515.49521 1.2625032 0.38319498 0.90936202 2.4949527 -515.49521 0 823800 -515.49521 -515.49521 0.10928256 -0.093497053 0.115187 0.30615773 -515.49521 0 823900 -515.49521 -515.49521 0.14855911 0.1469762 0.12145707 0.17724407 -515.49521 0 824000 -515.49521 -515.49521 0.00014245506 8.9365292e-05 0.00043339212 -9.5392245e-05 -515.49521 0 824100 -515.49521 -515.49521 6.7898098e-06 5.4060703e-06 2.9735086e-06 1.198985e-05 -515.49521 0 824135 -515.49521 -515.49521 -9.7152416e-09 3.8734252e-08 -1.6257342e-08 -5.1622635e-08 -515.49521 0 Loop time of 0.720882 on 1 procs for 602 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 = -515.494315145 -515.495208934 -515.495208934 Force two-norm initial, final = 0.605441 1.09925e-10 Force max component initial, final = 0.534758 4.07214e-11 Final line search alpha, max atom move = 1 4.07214e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60083 | 0.60083 | 0.60083 | 0.0 | 83.35 Neigh | 0.034235 | 0.034235 | 0.034235 | 0.0 | 4.75 Comm | 0.02132 | 0.02132 | 0.02132 | 0.0 | 2.96 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.09 Other | | 0.06371 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 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 : 824135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824135 -515.46034 -515.46034 229.75124 145.93157 64.065365 479.25679 -515.46034 0 824200 -515.46067 -515.46067 2.4166715 7.0886314 4.1359308 -3.9745477 -515.46067 0 824300 -515.46067 -515.46067 -0.044479766 0.33654052 -0.39833353 -0.071646293 -515.46067 0 824400 -515.46067 -515.46067 -0.0035465133 -0.0050346652 0.0007341251 -0.0063389998 -515.46067 0 824469 -515.46067 -515.46067 1.5080346e-05 3.131393e-05 -1.7597054e-05 3.1524161e-05 -515.46067 0 Loop time of 0.39125 on 1 procs for 334 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 = -515.46034178 -515.460670906 -515.460670906 Force two-norm initial, final = 0.40518 5.30898e-08 Force max component initial, final = 0.378103 2.48706e-08 Final line search alpha, max atom move = 1 2.48706e-08 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32144 | 0.32144 | 0.32144 | 0.0 | 82.16 Neigh | 0.02321 | 0.02321 | 0.02321 | 0.0 | 5.93 Comm | 0.011822 | 0.011822 | 0.011822 | 0.0 | 3.02 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.09 Other | | 0.03436 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 824469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824469 -515.45788 -515.45788 104.11873 133.89572 -107.46037 285.92084 -515.45788 0 824500 -515.45801 -515.45801 7.2036936 7.0096573 6.8194084 7.7820151 -515.45801 0 824600 -515.45803 -515.45803 0.342352 0.7647378 -0.031816157 0.29413436 -515.45803 0 824700 -515.45803 -515.45803 0.21171998 -0.65891749 0.44944508 0.84463235 -515.45803 0 824800 -515.45803 -515.45803 0.02528783 0.1303327 -0.0068175594 -0.047651649 -515.45803 0 824900 -515.45803 -515.45803 1.578887e-05 -0.00092291444 0.0007569562 0.00021332485 -515.45803 0 824923 -515.45803 -515.45803 -0.0012868795 -0.0013838757 -0.0010825434 -0.0013942193 -515.45803 0 Loop time of 0.526409 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 = -515.457882223 -515.45803177 -515.45803177 Force two-norm initial, final = 0.266653 1.77188e-06 Force max component initial, final = 0.225599 1.10005e-06 Final line search alpha, max atom move = 1 1.10005e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44226 | 0.44226 | 0.44226 | 0.0 | 84.01 Neigh | 0.019398 | 0.019398 | 0.019398 | 0.0 | 3.68 Comm | 0.01623 | 0.01623 | 0.01623 | 0.0 | 3.08 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.09 Other | | 0.04792 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 824923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824923 -515.48427 -515.48427 -114.14581 -31.606566 -262.43676 -48.394093 -515.48427 0 825000 -515.48464 -515.48464 -33.283975 -36.901868 -28.174845 -34.775213 -515.48464 0 825100 -515.48465 -515.48465 4.8152525 0.67827293 5.9095895 7.857895 -515.48465 0 825200 -515.48465 -515.48465 0.56711214 1.2772 0.53803415 -0.11389777 -515.48465 0 825300 -515.48465 -515.48465 0.028235644 -0.0039831462 -0.0075750752 0.096265153 -515.48465 0 825400 -515.48465 -515.48465 0.020103054 0.064331627 0.01295301 -0.016975476 -515.48465 0 825500 -515.48465 -515.48465 -0.010674753 -0.047323157 -0.01429015 0.029589048 -515.48465 0 825600 -515.48465 -515.48465 0.0007417128 0.0019020604 0.00030767973 1.5398261e-05 -515.48465 0 825700 -515.48465 -515.48465 4.4892552e-05 4.7496327e-05 3.5798906e-05 5.1382424e-05 -515.48465 0 825784 -515.48465 -515.48465 3.658057e-09 -1.3277273e-08 6.3909316e-09 1.7860513e-08 -515.48465 0 Loop time of 0.933734 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 = -515.484267611 -515.484650685 -515.484650685 Force two-norm initial, final = 0.234875 2.00721e-11 Force max component initial, final = 0.207081 1.40921e-11 Final line search alpha, max atom move = 1 1.40921e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79607 | 0.79607 | 0.79607 | 0.0 | 85.26 Neigh | 0.02513 | 0.02513 | 0.02513 | 0.0 | 2.69 Comm | 0.027183 | 0.027183 | 0.027183 | 0.0 | 2.91 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.10 Other | | 0.08428 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 825784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825784 -515.53131 -515.53131 -383.49315 -289.59301 -385.96992 -474.91652 -515.53131 0 825800 -515.53231 -515.53231 38.74687 61.982604 9.9545438 44.303463 -515.53231 0 825900 -515.53246 -515.53246 -24.783368 -31.820576 -34.04157 -8.4879566 -515.53246 0 826000 -515.53247 -515.53247 3.3181163 -3.1415095 3.9649194 9.1309389 -515.53247 0 826100 -515.53248 -515.53248 -1.2203472 -1.2580359 -2.3233785 -0.079627227 -515.53248 0 826200 -515.53248 -515.53248 2.7324742 2.9861956 1.0520848 4.1591423 -515.53248 0 826300 -515.53248 -515.53248 0.27725639 0.31681742 0.48177062 0.033181126 -515.53248 0 826400 -515.53248 -515.53248 -0.51211779 -0.37976915 -0.13330184 -1.0232824 -515.53248 0 826500 -515.53248 -515.53248 -0.80374652 -0.99510311 -0.67570928 -0.74042717 -515.53248 0 826600 -515.53248 -515.53248 0.00090819771 0.012444319 0.0030243402 -0.012744066 -515.53248 0 826700 -515.53248 -515.53248 -7.5730396e-05 -9.0260966e-05 -3.5427961e-05 -0.00010150226 -515.53248 0 826800 -515.53248 -515.53248 -2.1945202e-07 5.1073886e-08 -6.5432118e-08 -6.4399783e-07 -515.53248 0 826810 -515.53248 -515.53248 1.1652007e-06 1.1342969e-06 8.2629472e-07 1.5350104e-06 -515.53248 0 Loop time of 1.1631 on 1 procs for 1026 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 = -515.531306967 -515.532476503 -515.532476503 Force two-norm initial, final = 0.56281 1.7342e-09 Force max component initial, final = 0.374718 1.21101e-09 Final line search alpha, max atom move = 1 1.21101e-09 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9703 | 0.9703 | 0.9703 | 0.0 | 83.42 Neigh | 0.051456 | 0.051456 | 0.051456 | 0.0 | 4.42 Comm | 0.035516 | 0.035516 | 0.035516 | 0.0 | 3.05 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.02 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.09 Other | | 0.1045 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 Neighbor list builds = 108 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 : 826810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826810 -515.58946 -515.58946 -506.64034 -294.28232 -491.99348 -733.64524 -515.58946 0 826900 -515.59134 -515.59134 30.484552 26.309151 32.138807 33.005699 -515.59134 0 827000 -515.5914 -515.5914 7.5050214 -0.29869055 0.40894284 22.404812 -515.5914 0 827100 -515.59142 -515.59142 7.1122715 0.39777285 1.5063633 19.432678 -515.59142 0 827200 -515.59142 -515.59142 -1.7434882 -2.0819485 -1.1525115 -1.9960046 -515.59142 0 827300 -515.59142 -515.59142 0.64391811 0.53058933 -0.011299177 1.4124642 -515.59142 0 827400 -515.59142 -515.59142 0.58790267 1.2776609 -0.36410725 0.85015437 -515.59142 0 827500 -515.59142 -515.59142 0.27652636 -0.15388646 0.72872901 0.25473653 -515.59142 0 827600 -515.59142 -515.59142 -0.0011946773 -0.0021941285 -0.0023493218 0.00095941856 -515.59142 0 827700 -515.59142 -515.59142 -2.5261693e-07 -8.1122946e-07 4.5123283e-06 -4.4589497e-06 -515.59142 0 827800 -515.59142 -515.59142 1.4379452e-06 2.8958758e-06 -5.2334015e-07 1.9412999e-06 -515.59142 0 827900 -515.59142 -515.59142 6.1487682e-09 3.6410476e-08 -1.0599315e-08 -7.3648565e-09 -515.59142 0 827910 -515.59142 -515.59142 -9.9475911e-09 -8.9126583e-09 -1.3102765e-08 -7.82735e-09 -515.59142 0 Loop time of 1.36911 on 1 procs for 1100 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 = -515.589459882 -515.591421856 -515.591421856 Force two-norm initial, final = 0.767782 2.15907e-11 Force max component initial, final = 0.578738 1.03337e-11 Final line search alpha, max atom move = 1 1.03337e-11 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0195 | 1.0195 | 1.0195 | 0.0 | 74.47 Neigh | 0.18998 | 0.18998 | 0.18998 | 0.0 | 13.88 Comm | 0.047499 | 0.047499 | 0.047499 | 0.0 | 3.47 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 0.08 Other | | 0.1107 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20258 ave 20258 max 20258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20258 Ave neighs/atom = 174.638 Neighbor list builds = 358 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827910 -515.64999 -515.64999 -455.94855 5.373149 -571.07465 -802.14414 -515.64999 0 828000 -515.6522 -515.6522 -3.2025131 20.378734 -26.982131 -3.004143 -515.6522 0 828100 -515.65222 -515.65222 -0.025431903 0.044736663 -0.032627429 -0.088404943 -515.65222 0 828200 -515.65222 -515.65222 -0.21350134 -0.43169531 -0.095770751 -0.11303796 -515.65222 0 828300 -515.65222 -515.65222 -0.0095921045 -0.013190885 -0.0035780506 -0.012007378 -515.65222 0 828362 -515.65222 -515.65222 -1.5899862e-05 -1.6417275e-05 -1.1822108e-05 -1.9460204e-05 -515.65222 0 Loop time of 0.514831 on 1 procs for 452 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 = -515.649989198 -515.65222273 -515.65222273 Force two-norm initial, final = 0.810025 6.53974e-08 Force max component initial, final = 0.632596 1.53465e-08 Final line search alpha, max atom move = 1 1.53465e-08 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41964 | 0.41964 | 0.41964 | 0.0 | 81.51 Neigh | 0.032419 | 0.032419 | 0.032419 | 0.0 | 6.30 Comm | 0.016208 | 0.016208 | 0.016208 | 0.0 | 3.15 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.09 Other | | 0.04602 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 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 : 828362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828362 -515.70475 -515.70475 -312.94944 429.48021 -615.25828 -753.07026 -515.70475 0 828400 -515.70672 -515.70672 -5.3156113 -35.679913 -36.476339 56.209419 -515.70672 0 828500 -515.70686 -515.70686 -28.770833 -15.086794 -21.668539 -49.557164 -515.70686 0 828600 -515.70687 -515.70687 -0.75909951 1.0235743 1.0034107 -4.3042836 -515.70687 0 828700 -515.70687 -515.70687 4.9202535 3.6489036 4.0132253 7.0986317 -515.70687 0 828800 -515.70687 -515.70687 1.5934479 0.81970099 1.8855666 2.0750761 -515.70687 0 828900 -515.70687 -515.70687 -0.0072244848 -0.19428287 -0.088628947 0.26123836 -515.70687 0 829000 -515.70687 -515.70687 -0.027057078 -0.076159845 -0.06945749 0.064446103 -515.70687 0 829034 -515.70687 -515.70687 0.023255435 -0.041348312 0.022339595 0.088775023 -515.70687 0 Loop time of 0.821569 on 1 procs for 672 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 = -515.704752948 -515.706874148 -515.706874148 Force two-norm initial, final = 0.864467 0.00011297 Force max component initial, final = 0.593738 6.99971e-05 Final line search alpha, max atom move = 1 6.99971e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61726 | 0.61726 | 0.61726 | 0.0 | 75.13 Neigh | 0.10795 | 0.10795 | 0.10795 | 0.0 | 13.14 Comm | 0.028248 | 0.028248 | 0.028248 | 0.0 | 3.44 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.08 Other | | 0.06731 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 214 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829034 -515.74682 -515.74682 -170.55491 750.82574 -638.86626 -623.62422 -515.74682 0 829100 -515.74847 -515.74847 -16.665699 58.379466 3.2187456 -111.59531 -515.74847 0 829200 -515.74855 -515.74855 3.6059159 3.6489332 4.0597645 3.1090501 -515.74855 0 829300 -515.74855 -515.74855 3.1785505 4.3238414 2.4169271 2.7948831 -515.74855 0 829400 -515.74855 -515.74855 0.20593909 -0.19988693 0.060239976 0.75746423 -515.74855 0 829500 -515.74855 -515.74855 -0.034361806 -0.024376994 -0.027128194 -0.05158023 -515.74855 0 829581 -515.74855 -515.74855 -0.0035009758 -0.015242292 0.0023622354 0.0023771291 -515.74855 0 Loop time of 0.614004 on 1 procs for 547 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 = -515.746816716 -515.748548863 -515.748548863 Force two-norm initial, final = 0.935723 1.26511e-05 Force max component initial, final = 0.591848 1.20085e-05 Final line search alpha, max atom move = 1 1.20085e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48823 | 0.48823 | 0.48823 | 0.0 | 79.52 Neigh | 0.052006 | 0.052006 | 0.052006 | 0.0 | 8.47 Comm | 0.020089 | 0.020089 | 0.020089 | 0.0 | 3.27 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.09 Other | | 0.05302 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 108 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 : 829581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829581 -515.7689 -515.7689 -72.23111 795.11477 -661.65574 -350.15236 -515.7689 0 829600 -515.76965 -515.76965 -16.946122 -23.987198 3.1608821 -30.012051 -515.76965 0 829700 -515.76976 -515.76976 8.8704804 -10.436933 -4.7175051 41.765879 -515.76976 0 829800 -515.76978 -515.76978 -3.2787402 0.23015258 -5.8553976 -4.2109756 -515.76978 0 829900 -515.76979 -515.76979 -1.5538104 -4.2705563 -0.25335553 -0.13751946 -515.76979 0 830000 -515.76979 -515.76979 -0.042910001 0.74516659 -0.075893527 -0.79800306 -515.76979 0 830100 -515.76979 -515.76979 -1.418893 -2.4208222 -0.57421604 -1.2616408 -515.76979 0 830200 -515.76979 -515.76979 -0.033194471 -0.027767191 -0.03984486 -0.031971363 -515.76979 0 830300 -515.76979 -515.76979 0.039562413 0.067144404 0.031538502 0.020004333 -515.76979 0 830339 -515.76979 -515.76979 -8.137988e-05 -0.00012234139 2.78834e-06 -0.00012458658 -515.76979 0 Loop time of 0.889497 on 1 procs for 758 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 = -515.768895548 -515.76979109 -515.76979109 Force two-norm initial, final = 0.867795 1.19215e-06 Force max component initial, final = 0.626665 2.77659e-07 Final line search alpha, max atom move = 1 2.77659e-07 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68139 | 0.68139 | 0.68139 | 0.0 | 76.60 Neigh | 0.10214 | 0.10214 | 0.10214 | 0.0 | 11.48 Comm | 0.030082 | 0.030082 | 0.030082 | 0.0 | 3.38 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.08 Other | | 0.075 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 Neighbor list builds = 208 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830339 -515.75747 -515.75747 131.45907 747.5579 -674.52535 321.34465 -515.75747 0 830400 -515.75912 -515.75912 -7.4778439 -2.7307214 -15.283434 -4.4193766 -515.75912 0 830500 -515.75926 -515.75926 -3.440272 -4.0554455 -4.0400139 -2.2253566 -515.75926 0 830600 -515.75927 -515.75927 -1.9200975 -1.050807 -3.1337226 -1.5757628 -515.75927 0 830700 -515.75927 -515.75927 -0.10050366 -0.11607088 -0.067866498 -0.11757359 -515.75927 0 830800 -515.75927 -515.75927 -2.308326e-05 0.0076274541 0.0023421971 -0.010038901 -515.75927 0 830851 -515.75927 -515.75927 0.00011464043 0.0054032891 -0.011325694 0.0062663267 -515.75927 0 Loop time of 0.609455 on 1 procs for 512 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 = -515.757470781 -515.759270815 -515.759270815 Force two-norm initial, final = 0.852161 1.12687e-05 Force max component initial, final = 0.589134 8.92934e-06 Final line search alpha, max atom move = 1 8.92934e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49258 | 0.49258 | 0.49258 | 0.0 | 80.82 Neigh | 0.041455 | 0.041455 | 0.041455 | 0.0 | 6.80 Comm | 0.019266 | 0.019266 | 0.019266 | 0.0 | 3.16 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.09 Other | | 0.05547 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 830851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830851 -515.70249 -515.70249 426.48097 776.6813 -681.66541 1184.427 -515.70249 0 830900 -515.70733 -515.70733 185.02336 222.71194 168.91139 163.44675 -515.70733 0 831000 -515.70757 -515.70757 -1.6906044 -3.7357933 -2.0955524 0.75953263 -515.70757 0 831100 -515.70758 -515.70758 2.3705299 3.8332255 2.4425636 0.83580054 -515.70758 0 831200 -515.70758 -515.70758 0.051693422 0.074878116 0.15283088 -0.07262873 -515.70758 0 831300 -515.70758 -515.70758 0.019307211 -0.0030287408 0.0029228056 0.058027567 -515.70758 0 831400 -515.70758 -515.70758 -0.00074124707 0.0064930075 -0.0084025928 -0.00031415588 -515.70758 0 831401 -515.70758 -515.70758 0.0020778796 0.0022303545 0.0020414595 0.0019618247 -515.70758 0 Loop time of 0.615193 on 1 procs for 550 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 = -515.702490055 -515.707576763 -515.707576763 Force two-norm initial, final = 1.28511 3.23066e-06 Force max component initial, final = 0.933495 1.75797e-06 Final line search alpha, max atom move = 1 1.75797e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49642 | 0.49642 | 0.49642 | 0.0 | 80.69 Neigh | 0.044876 | 0.044876 | 0.044876 | 0.0 | 7.29 Comm | 0.019547 | 0.019547 | 0.019547 | 0.0 | 3.18 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.08 Other | | 0.05371 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 831401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831401 -515.60509 -515.60509 612.7547 742.76679 -664.45492 1759.9522 -515.60509 0 831500 -515.61428 -515.61428 -4.6776092 -15.944111 -1.3815293 3.2928129 -515.61428 0 831600 -515.61429 -515.61429 0.33864782 2.1541206 -0.87419405 -0.26398311 -515.61429 0 831700 -515.61429 -515.61429 0.2030167 0.23163334 0.12136509 0.25605166 -515.61429 0 831800 -515.61429 -515.61429 0.0063091229 0.010286309 -3.215502e-05 0.0086732146 -515.61429 0 831900 -515.61429 -515.61429 0.00039237718 0.00022446725 0.00052915736 0.00042350693 -515.61429 0 832000 -515.61429 -515.61429 5.9220016e-05 2.0927422e-05 9.413044e-05 6.2602187e-05 -515.61429 0 832100 -515.61429 -515.61429 4.4469575e-07 4.7292737e-07 4.5732616e-07 4.0383373e-07 -515.61429 0 832167 -515.61429 -515.61429 4.8894528e-08 -2.3841958e-08 8.5755493e-08 8.4770049e-08 -515.61429 0 Loop time of 0.862763 on 1 procs for 766 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 = -515.60508942 -515.614287688 -515.614287688 Force two-norm initial, final = 1.66854 9.85835e-11 Force max component initial, final = 1.38749 6.76525e-11 Final line search alpha, max atom move = 1 6.76525e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72575 | 0.72575 | 0.72575 | 0.0 | 84.12 Neigh | 0.030458 | 0.030458 | 0.030458 | 0.0 | 3.53 Comm | 0.026079 | 0.026079 | 0.026079 | 0.0 | 3.02 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.10 Other | | 0.0795 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 832167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832167 -515.47456 -515.47456 709.16027 638.23333 -597.89425 2087.1417 -515.47456 0 832200 -515.48571 -515.48571 26.25813 32.00903 -8.1471353 54.912495 -515.48571 0 832300 -515.48638 -515.48638 0.10607776 6.2855769 3.4719957 -9.4393392 -515.48638 0 832400 -515.48639 -515.48639 -0.15801533 -0.1772332 -0.34148957 0.044676768 -515.48639 0 832500 -515.48639 -515.48639 0.6021618 0.85961774 0.64966834 0.29719933 -515.48639 0 832600 -515.48639 -515.48639 0.027869752 0.28241011 -0.15972897 -0.039071888 -515.48639 0 832700 -515.48639 -515.48639 0.0019815432 0.0052376556 0.002144281 -0.001437307 -515.48639 0 832718 -515.48639 -515.48639 0.0036162914 0.010283224 -0.0091861789 0.0097518286 -515.48639 0 Loop time of 0.619716 on 1 procs for 551 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 = -515.474564249 -515.48639104 -515.48639104 Force two-norm initial, final = 1.88032 1.34006e-05 Force max component initial, final = 1.64602 8.11224e-06 Final line search alpha, max atom move = 1 8.11224e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50767 | 0.50767 | 0.50767 | 0.0 | 81.92 Neigh | 0.036978 | 0.036978 | 0.036978 | 0.0 | 5.97 Comm | 0.019337 | 0.019337 | 0.019337 | 0.0 | 3.12 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.09 Other | | 0.05505 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 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 : 832718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832718 -515.31915 -515.31915 751.09881 461.43385 -483.11295 2274.9755 -515.31915 0 832800 -515.33245 -515.33245 0.87123124 -2.8702642 -3.5045034 8.9884614 -515.33245 0 832900 -515.33247 -515.33247 -1.9174404 -2.0384389 -5.3278605 1.6139781 -515.33247 0 833000 -515.33247 -515.33247 -1.0334945 -2.1959453 -2.0311743 1.1266363 -515.33247 0 833100 -515.33247 -515.33247 0.020420025 -0.037189482 -0.24082202 0.33927158 -515.33247 0 833200 -515.33247 -515.33247 0.0050298186 0.0069449396 -0.0027353719 0.010879888 -515.33247 0 833250 -515.33247 -515.33247 -0.0024379178 -0.0029217729 0.00047790562 -0.0048698862 -515.33247 0 Loop time of 0.59796 on 1 procs for 532 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 = -515.319151533 -515.332472643 -515.332472643 Force two-norm initial, final = 1.9831 4.5412e-06 Force max component initial, final = 1.79482 3.84141e-06 Final line search alpha, max atom move = 1 3.84141e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49654 | 0.49654 | 0.49654 | 0.0 | 83.04 Neigh | 0.028567 | 0.028567 | 0.028567 | 0.0 | 4.78 Comm | 0.018401 | 0.018401 | 0.018401 | 0.0 | 3.08 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.10 Other | | 0.05375 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 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 : 833250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833250 -515.14596 -515.14596 740.55959 219.88178 -346.40204 2348.199 -515.14596 0 833300 -515.15977 -515.15977 8.680386 15.211158 1.8996602 8.9303395 -515.15977 0 833400 -515.15992 -515.15992 -1.089171 -0.54456917 -0.34232376 -2.38062 -515.15992 0 833500 -515.15992 -515.15992 0.52296199 -0.17267903 0.19129894 1.5502661 -515.15992 0 833600 -515.15992 -515.15992 0.47344423 -1.8363454 -2.4274059 5.684084 -515.15992 0 833700 -515.15992 -515.15992 -0.23925621 -0.31658659 -0.38465362 -0.016528425 -515.15992 0 833800 -515.15992 -515.15992 -0.14313986 -0.32522155 -0.20886669 0.10466867 -515.15992 0 833900 -515.15992 -515.15992 -0.21682632 -0.29124738 -0.36875337 0.0095217783 -515.15992 0 834000 -515.15992 -515.15992 -0.010735968 -0.034390437 0.011374492 -0.0091919597 -515.15992 0 834100 -515.15992 -515.15992 0.0019703361 0.0036541739 0.0067734064 -0.0045165719 -515.15992 0 834115 -515.15992 -515.15992 -0.00026486247 -0.00032482008 -0.00045294859 -1.6818737e-05 -515.15992 0 Loop time of 0.947249 on 1 procs for 865 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 = -515.145959756 -515.159922707 -515.159922707 Force two-norm initial, final = 2.00571 6.70039e-07 Force max component initial, final = 1.85324 3.57617e-07 Final line search alpha, max atom move = 1 3.57617e-07 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79331 | 0.79331 | 0.79331 | 0.0 | 83.75 Neigh | 0.037809 | 0.037809 | 0.037809 | 0.0 | 3.99 Comm | 0.029103 | 0.029103 | 0.029103 | 0.0 | 3.07 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.09 Other | | 0.08596 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 834115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834115 -514.96271 -514.96271 660.04679 -110.28688 -229.22247 2319.6497 -514.96271 0 834200 -514.97629 -514.97629 39.650271 44.575596 13.762746 60.612472 -514.97629 0 834300 -514.97641 -514.97641 3.2082653 2.2618089 5.131432 2.2315549 -514.97641 0 834400 -514.97641 -514.97641 1.5165652 4.2771081 3.1953388 -2.9227514 -514.97641 0 834500 -514.97641 -514.97641 0.43988674 0.65360154 0.55831953 0.10773916 -514.97641 0 834600 -514.97641 -514.97641 0.0050799976 0.0094219318 0.017931366 -0.012113305 -514.97641 0 834700 -514.97641 -514.97641 0.00026104286 0.00010730689 0.00055986414 0.00011595756 -514.97641 0 834800 -514.97641 -514.97641 3.0487716e-05 -3.5318201e-08 9.9838815e-05 -8.3403491e-06 -514.97641 0 834900 -514.97641 -514.97641 2.9826107e-07 2.4859632e-07 2.9699578e-07 3.4919112e-07 -514.97641 0 834964 -514.97641 -514.97641 3.381011e-09 2.4663369e-09 8.6924975e-09 -1.0158014e-09 -514.97641 0 Loop time of 0.93987 on 1 procs for 849 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 = -514.962708048 -514.97641025 -514.97641025 Force two-norm initial, final = 1.97095 9.20945e-12 Force max component initial, final = 1.83131 6.8644e-12 Final line search alpha, max atom move = 1 6.8644e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75994 | 0.75994 | 0.75994 | 0.0 | 80.86 Neigh | 0.067567 | 0.067567 | 0.067567 | 0.0 | 7.19 Comm | 0.029896 | 0.029896 | 0.029896 | 0.0 | 3.18 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.09 Other | | 0.08146 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 134 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834964 -514.77731 -514.77731 524.01776 -500.0741 -156.16915 2228.2965 -514.77731 0 835000 -514.78964 -514.78964 2.5337477 39.782519 6.0894189 -38.270695 -514.78964 0 835100 -514.79001 -514.79001 -2.9759287 4.0826832 -8.0428356 -4.9676338 -514.79001 0 835200 -514.79001 -514.79001 -1.7932998 3.0383572 -6.8577906 -1.5604658 -514.79001 0 835300 -514.79002 -514.79002 -0.16930892 0.93959263 -0.43317612 -1.0143433 -514.79002 0 835400 -514.79002 -514.79002 -0.0010723891 0.00015480906 -0.00031914779 -0.0030528286 -514.79002 0 835500 -514.79002 -514.79002 -0.00016896903 -0.00019381284 -0.0013077406 0.00099464631 -514.79002 0 835568 -514.79002 -514.79002 -1.6392074e-05 3.306372e-06 9.3512449e-05 -0.00014599504 -514.79002 0 Loop time of 0.717914 on 1 procs for 604 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 = -514.777311245 -514.790015466 -514.790015466 Force two-norm initial, final = 1.92983 1.55395e-07 Force max component initial, final = 1.7597 1.1527e-07 Final line search alpha, max atom move = 1 1.1527e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58944 | 0.58944 | 0.58944 | 0.0 | 82.10 Neigh | 0.039441 | 0.039441 | 0.039441 | 0.0 | 5.49 Comm | 0.022453 | 0.022453 | 0.022453 | 0.0 | 3.13 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.10 Other | | 0.06575 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 835568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835568 -514.59887 -514.59887 437.29506 -759.6482 -102.22386 2173.7572 -514.59887 0 835600 -514.61043 -514.61043 42.934499 9.6899199 37.54624 81.567337 -514.61043 0 835700 -514.61085 -514.61085 8.8567293 8.6214675 7.1433006 10.80542 -514.61085 0 835800 -514.61086 -514.61086 0.69317583 0.37114585 1.6411023 0.067279289 -514.61086 0 835900 -514.61086 -514.61086 0.034774274 0.039988262 0.066627182 -0.0022926213 -514.61086 0 836000 -514.61086 -514.61086 0.0041652344 0.0099847373 4.6480464e-05 0.0024644854 -514.61086 0 836095 -514.61086 -514.61086 1.3990617e-05 -0.0012260438 0.0015335723 -0.00026555668 -514.61086 0 Loop time of 0.645895 on 1 procs for 527 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 = -514.598865557 -514.610859906 -514.610859906 Force two-norm initial, final = 1.93097 1.59107e-06 Force max component initial, final = 1.71705 1.21153e-06 Final line search alpha, max atom move = 1 1.21153e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50647 | 0.50647 | 0.50647 | 0.0 | 78.41 Neigh | 0.061236 | 0.061236 | 0.061236 | 0.0 | 9.48 Comm | 0.021484 | 0.021484 | 0.021484 | 0.0 | 3.33 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.09 Other | | 0.05604 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 836095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836095 -514.44064 -514.44064 485.54703 -710.76431 -35.675488 2203.0809 -514.44064 0 836100 -514.44947 -514.44947 -838.79524 -451.85065 -704.1836 -1360.3515 -514.44947 0 836200 -514.45267 -514.45267 -0.92412456 1.3701797 -0.30406387 -3.8384895 -514.45267 0 836300 -514.45268 -514.45268 -2.1294847 -1.3910616 -3.6492491 -1.3481433 -514.45268 0 836400 -514.45268 -514.45268 -0.84475978 -1.2877359 -0.22723997 -1.0193035 -514.45268 0 836500 -514.45268 -514.45268 0.1425969 0.079625686 0.12987269 0.21829232 -514.45268 0 836600 -514.45268 -514.45268 -0.00047841463 -0.00060110936 -0.00052810647 -0.00030602805 -514.45268 0 836679 -514.45268 -514.45268 3.5333544e-05 5.8935991e-05 1.6615799e-05 3.0448843e-05 -514.45268 0 Loop time of 0.645824 on 1 procs for 584 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 = -514.440636201 -514.45267838 -514.45267838 Force two-norm initial, final = 1.93178 5.55323e-08 Force max component initial, final = 1.74066 4.6594e-08 Final line search alpha, max atom move = 1 4.6594e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52739 | 0.52739 | 0.52739 | 0.0 | 81.66 Neigh | 0.04138 | 0.04138 | 0.04138 | 0.0 | 6.41 Comm | 0.02026 | 0.02026 | 0.02026 | 0.0 | 3.14 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.08 Other | | 0.05614 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 836679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836679 -514.31513 -514.31513 494.0716 -527.3221 -9.7068464 2019.2438 -514.31513 0 836700 -514.32434 -514.32434 3.4118787 -124.94771 59.573909 75.609438 -514.32434 0 836800 -514.32521 -514.32521 0.93198452 11.526188 -4.4900141 -4.2402208 -514.32521 0 836900 -514.32522 -514.32522 -2.0054423 -7.4789955 2.4950495 -1.032381 -514.32522 0 837000 -514.32522 -514.32522 0.25168312 0.37969419 0.31797882 0.057376341 -514.32522 0 837100 -514.32522 -514.32522 -0.0019791346 -0.0033865877 -0.0041381493 0.0015873333 -514.32522 0 837200 -514.32522 -514.32522 0.00012789458 0.00013697071 0.00016039635 8.6316683e-05 -514.32522 0 837300 -514.32522 -514.32522 -3.1047887e-07 -2.5489829e-07 -3.1161188e-07 -3.6492644e-07 -514.32522 0 837335 -514.32522 -514.32522 -1.4022222e-08 -1.2573686e-08 -1.0012564e-08 -1.9480415e-08 -514.32522 0 Loop time of 0.753041 on 1 procs for 656 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 = -514.315130764 -514.325216885 -514.325216885 Force two-norm initial, final = 1.74246 2.49528e-11 Force max component initial, final = 1.59596 1.53955e-11 Final line search alpha, max atom move = 1 1.53955e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62693 | 0.62693 | 0.62693 | 0.0 | 83.25 Neigh | 0.03428 | 0.03428 | 0.03428 | 0.0 | 4.55 Comm | 0.022833 | 0.022833 | 0.022833 | 0.0 | 3.03 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.09 Other | | 0.06816 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 837335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837335 -514.33362 -514.33362 -71.825579 -15.352889 -57.457582 -142.66627 -514.33362 0 837400 -514.33367 -514.33367 0.71644222 2.3619519 6.4596847 -6.67231 -514.33367 0 837500 -514.33367 -514.33367 0.83476367 0.81662587 0.3367686 1.3508965 -514.33367 0 837600 -514.33367 -514.33367 0.033689962 -0.40006955 0.12079113 0.38034831 -514.33367 0 837700 -514.33367 -514.33367 0.0066490543 0.046084232 -0.01172847 -0.014408599 -514.33367 0 837800 -514.33367 -514.33367 0.0021105745 0.0042046668 0.008433603 -0.0063065463 -514.33367 0 837900 -514.33367 -514.33367 5.2824337e-06 7.4217177e-06 2.7342377e-06 5.6913457e-06 -514.33367 0 837911 -514.33367 -514.33367 -3.6656855e-05 -3.6408549e-05 -3.1361817e-05 -4.22002e-05 -514.33367 0 Loop time of 0.63155 on 1 procs for 576 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 = -514.333621557 -514.333668972 -514.333668972 Force two-norm initial, final = 0.12726 5.07093e-08 Force max component initial, final = 0.1128 3.33652e-08 Final line search alpha, max atom move = 1 3.33652e-08 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54258 | 0.54258 | 0.54258 | 0.0 | 85.91 Neigh | 0.011497 | 0.011497 | 0.011497 | 0.0 | 1.82 Comm | 0.018585 | 0.018585 | 0.018585 | 0.0 | 2.94 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.09 Other | | 0.05816 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 837911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837911 -514.22741 -514.22741 373.91271 -396.62503 -38.972289 1557.3355 -514.22741 0 838000 -514.23384 -514.23384 -0.10507466 -0.15295244 3.6658464 -3.828118 -514.23384 0 838100 -514.23387 -514.23387 4.1210651 6.7952527 4.5999317 0.96801103 -514.23387 0 838200 -514.23387 -514.23387 1.1002809 -1.884307 1.212089 3.9730606 -514.23387 0 838300 -514.23387 -514.23387 1.1827997 0.81355858 1.1833725 1.5514679 -514.23387 0 838400 -514.23388 -514.23388 0.11578537 0.14373532 0.11495372 0.088667086 -514.23388 0 838500 -514.23388 -514.23388 -0.022936862 -0.01876299 -0.024521808 -0.025525789 -514.23388 0 838600 -514.23388 -514.23388 0.0029461 -0.00058792871 -0.0018092225 0.011235451 -514.23388 0 838700 -514.23388 -514.23388 1.0671699e-09 -1.2869428e-08 4.3598189e-10 1.5634956e-08 -514.23388 0 838800 -514.23388 -514.23388 -5.6768469e-09 -1.5243266e-08 -1.8423194e-09 5.5045027e-11 -514.23388 0 838809 -514.23388 -514.23388 -4.7564169e-09 -3.6210794e-09 -5.930085e-09 -4.7180864e-09 -514.23388 0 Loop time of 0.986201 on 1 procs for 898 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 = -514.227411708 -514.233875172 -514.233875172 Force two-norm initial, final = 1.34904 7.92821e-12 Force max component initial, final = 1.23126 4.68936e-12 Final line search alpha, max atom move = 1 4.68936e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82787 | 0.82787 | 0.82787 | 0.0 | 83.95 Neigh | 0.04033 | 0.04033 | 0.04033 | 0.0 | 4.09 Comm | 0.030106 | 0.030106 | 0.030106 | 0.0 | 3.05 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.09 Other | | 0.08683 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 838809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838809 -514.15134 -514.15134 218.68763 -291.77155 -60.842785 1008.6772 -514.15134 0 838900 -514.15446 -514.15446 -2.1808909 -2.7240083 -1.4729141 -2.3457503 -514.15446 0 839000 -514.15447 -514.15447 -0.87927391 -1.7103809 -0.54185823 -0.38558256 -514.15447 0 839100 -514.15448 -514.15448 0.40574084 -0.16002327 0.53605685 0.84118896 -514.15448 0 839200 -514.15448 -514.15448 -0.059555721 -0.049804993 -0.21211605 0.083253882 -514.15448 0 839300 -514.15448 -514.15448 0.00099457303 0.0059864328 0.005133397 -0.0081361107 -514.15448 0 839400 -514.15448 -514.15448 0.0020922012 0.00063478007 0.0041646942 0.0014771293 -514.15448 0 839500 -514.15448 -514.15448 -7.4569339e-06 -1.4169228e-05 -3.17175e-05 2.3515926e-05 -514.15448 0 839600 -514.15448 -514.15448 -2.9881557e-07 -5.0887993e-07 -8.9348212e-08 -2.9821857e-07 -514.15448 0 839631 -514.15448 -514.15448 1.1030168e-08 6.1320489e-09 1.0737209e-08 1.6221246e-08 -514.15448 0 Loop time of 0.899991 on 1 procs for 822 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 = -514.151340721 -514.154475354 -514.154475354 Force two-norm initial, final = 0.894857 2.58845e-11 Force max component initial, final = 0.79769 1.28276e-11 Final line search alpha, max atom move = 1 1.28276e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7624 | 0.7624 | 0.7624 | 0.0 | 84.71 Neigh | 0.028462 | 0.028462 | 0.028462 | 0.0 | 3.16 Comm | 0.026764 | 0.026764 | 0.026764 | 0.0 | 2.97 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.09 Other | | 0.08139 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20214 ave 20214 max 20214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20214 Ave neighs/atom = 174.259 Neighbor list builds = 56 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 : 839631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839631 -514.08934 -514.08934 170.20906 -106.44662 -19.482967 636.55678 -514.08934 0 839700 -514.09091 -514.09091 -7.3311946 0.65947273 -4.0588325 -18.594224 -514.09091 0 839800 -514.09092 -514.09092 -0.81662032 -1.5003524 -2.4368852 1.4873766 -514.09092 0 839900 -514.09092 -514.09092 0.0029675928 0.18664868 -0.21457793 0.036832021 -514.09092 0 839971 -514.09092 -514.09092 0.00026431203 0.0003157059 0.00019429327 0.00028293693 -514.09092 0 Loop time of 0.367886 on 1 procs for 340 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 = -514.089335348 -514.090922402 -514.090922402 Force two-norm initial, final = 0.567198 1.63708e-06 Force max component initial, final = 0.503482 3.68422e-07 Final line search alpha, max atom move = 1 3.68422e-07 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30852 | 0.30852 | 0.30852 | 0.0 | 83.86 Neigh | 0.014467 | 0.014467 | 0.014467 | 0.0 | 3.93 Comm | 0.011217 | 0.011217 | 0.011217 | 0.0 | 3.05 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.09 Other | | 0.03327 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20286 ave 20286 max 20286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20286 Ave neighs/atom = 174.879 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 : 839971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839971 -514.04393 -514.04393 193.31082 110.83435 36.511197 432.58692 -514.04393 0 840000 -514.04476 -514.04476 0.50920409 26.128695 10.839454 -35.440537 -514.04476 0 840100 -514.04478 -514.04478 1.5710135 0.88102673 2.759139 1.0728746 -514.04478 0 840200 -514.04478 -514.04478 0.40955096 0.76767549 -0.0039158135 0.4648932 -514.04478 0 840300 -514.04478 -514.04478 0.23954029 -0.078251342 0.3221725 0.47469972 -514.04478 0 840400 -514.04478 -514.04478 -0.010505005 0.00758279 -0.021462497 -0.017635309 -514.04478 0 840500 -514.04478 -514.04478 -0.00059918302 -0.0013540052 -0.00066499777 0.00022145389 -514.04478 0 840585 -514.04478 -514.04478 2.4445825e-06 2.1746419e-06 1.2276683e-06 3.9314374e-06 -514.04478 0 Loop time of 0.650655 on 1 procs for 614 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 = -514.043930264 -514.044776793 -514.044776793 Force two-norm initial, final = 0.398617 3.70448e-09 Force max component initial, final = 0.342192 3.11015e-09 Final line search alpha, max atom move = 1 3.11015e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5536 | 0.5536 | 0.5536 | 0.0 | 85.08 Neigh | 0.018732 | 0.018732 | 0.018732 | 0.0 | 2.88 Comm | 0.019382 | 0.019382 | 0.019382 | 0.0 | 2.98 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.09 Other | | 0.05823 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 840585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840585 -514.01911 -514.01911 156.38692 175.81918 42.545214 250.79636 -514.01911 0 840600 -514.01941 -514.01941 -3.8196444 7.2955635 -7.5717087 -11.182788 -514.01941 0 840700 -514.01942 -514.01942 4.3783692 4.1209097 7.1811964 1.8330016 -514.01942 0 840800 -514.01942 -514.01942 0.87531117 1.0123492 -0.25441315 1.8679975 -514.01942 0 840900 -514.01942 -514.01942 0.11320613 0.57048879 0.23923066 -0.47010106 -514.01942 0 841000 -514.01942 -514.01942 -0.17676927 0.12548112 -0.20992841 -0.44586053 -514.01942 0 841100 -514.01942 -514.01942 0.0032217365 0.00062214342 -0.00015942955 0.0092024956 -514.01942 0 841200 -514.01942 -514.01942 -9.6433054e-05 -9.6778721e-05 -3.5901849e-05 -0.00015661859 -514.01942 0 841271 -514.01942 -514.01942 1.0345356e-06 3.2936574e-06 2.066357e-06 -2.2564075e-06 -514.01942 0 Loop time of 0.676722 on 1 procs for 686 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 = -514.019108278 -514.019421957 -514.019421957 Force two-norm initial, final = 0.268314 5.2254e-09 Force max component initial, final = 0.198414 2.60579e-09 Final line search alpha, max atom move = 1 2.60579e-09 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58819 | 0.58819 | 0.58819 | 0.0 | 86.92 Neigh | 0.0081856 | 0.0081856 | 0.0081856 | 0.0 | 1.21 Comm | 0.019299 | 0.019299 | 0.019299 | 0.0 | 2.85 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.09 Other | | 0.0603 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 841271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841271 -514.01699 -514.01699 13.147067 29.736022 -9.4058095 19.110987 -514.01699 0 841300 -514.01704 -514.01704 -1.0396654 -0.27133403 -1.745364 -1.1022983 -514.01704 0 841400 -514.01704 -514.01704 0.014043646 0.091567811 0.21646712 -0.26590399 -514.01704 0 841500 -514.01704 -514.01704 0.0047306331 0.0038421201 -0.0036274454 0.013977225 -514.01704 0 841600 -514.01704 -514.01704 -0.025406431 -0.024820649 -0.025228689 -0.026169955 -514.01704 0 841694 -514.01704 -514.01704 1.1085332e-06 -6.0745957e-06 9.9443077e-06 -5.4411231e-07 -514.01704 0 Loop time of 0.4188 on 1 procs for 423 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 = -514.016989222 -514.017041351 -514.017041351 Force two-norm initial, final = 0.0568469 2.33415e-08 Force max component initial, final = 0.0235275 7.86821e-09 Final line search alpha, max atom move = 1 7.86821e-09 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36593 | 0.36593 | 0.36593 | 0.0 | 87.38 Neigh | 0.0025399 | 0.0025399 | 0.0025399 | 0.0 | 0.61 Comm | 0.011924 | 0.011924 | 0.011924 | 0.0 | 2.85 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.09 Other | | 0.03797 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 841694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841694 -514.03756 -514.03756 -143.38498 -147.66957 -63.826342 -218.65902 -514.03756 0 841700 -514.03778 -514.03778 13.511962 20.887439 11.338168 8.3102809 -514.03778 0 841800 -514.03781 -514.03781 1.2515239 0.57515794 1.1083713 2.0710426 -514.03781 0 841900 -514.03781 -514.03781 -0.034359048 0.63639751 -0.21665368 -0.52282097 -514.03781 0 842000 -514.03781 -514.03781 -0.020104694 -0.16355238 0.026340752 0.07689755 -514.03781 0 842100 -514.03781 -514.03781 0.031766028 0.060352069 0.0057033429 0.029242672 -514.03781 0 842200 -514.03781 -514.03781 -0.00010011492 -0.00011157953 -7.1934603e-05 -0.00011683063 -514.03781 0 842224 -514.03781 -514.03781 7.5206965e-06 -7.378887e-05 0.00011197397 -1.5623009e-05 -514.03781 0 Loop time of 0.534009 on 1 procs for 530 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 = -514.037564807 -514.037811549 -514.037811549 Force two-norm initial, final = 0.235339 1.12218e-07 Force max component initial, final = 0.173007 8.85896e-08 Final line search alpha, max atom move = 1 8.85896e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46368 | 0.46368 | 0.46368 | 0.0 | 86.83 Neigh | 0.0072525 | 0.0072525 | 0.0072525 | 0.0 | 1.36 Comm | 0.015109 | 0.015109 | 0.015109 | 0.0 | 2.83 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.09 Other | | 0.04735 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 842224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842224 -514.07947 -514.07947 -223.54714 -166.61406 -62.439901 -441.58747 -514.07947 0 842300 -514.08026 -514.08026 -0.93394731 -4.4780473 -3.1570645 4.8332698 -514.08026 0 842400 -514.08026 -514.08026 -2.154203 -2.6073409 -5.1460662 1.2907979 -514.08026 0 842500 -514.08026 -514.08026 -0.18568724 -0.92980405 0.082677599 0.29006473 -514.08026 0 842600 -514.08026 -514.08026 -0.0084418838 -0.025568486 -0.0048950466 0.005137881 -514.08026 0 842700 -514.08026 -514.08026 -0.024138322 -0.028696402 -0.017922319 -0.025796246 -514.08026 0 842800 -514.08026 -514.08026 -0.00014661876 -5.4945872e-06 -0.00043645622 2.0945294e-06 -514.08026 0 842900 -514.08026 -514.08026 -6.3799191e-08 -5.1200928e-07 -4.7774031e-07 7.9835201e-07 -514.08026 0 843000 -514.08026 -514.08026 -4.4888411e-08 -1.1233329e-07 -9.2617496e-09 -1.3070195e-08 -514.08026 0 843025 -514.08026 -514.08026 -2.0228961e-08 2.4346388e-08 -1.2798305e-08 -7.2234967e-08 -514.08026 0 Loop time of 0.871704 on 1 procs for 801 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 = -514.079469685 -514.080264438 -514.080264438 Force two-norm initial, final = 0.412667 7.02254e-11 Force max component initial, final = 0.349361 5.71436e-11 Final line search alpha, max atom move = 1 5.71436e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74726 | 0.74726 | 0.74726 | 0.0 | 85.72 Neigh | 0.018841 | 0.018841 | 0.018841 | 0.0 | 2.16 Comm | 0.025527 | 0.025527 | 0.025527 | 0.0 | 2.93 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.09 Other | | 0.07912 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 843025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843025 -514.13941 -514.13941 -216.74376 1.0370476 -0.30782018 -650.9605 -514.13941 0 843100 -514.14093 -514.14093 1.5909285 -8.8996805 1.7796429 11.892823 -514.14093 0 843200 -514.14095 -514.14095 -0.9783796 -1.3937989 -1.0600069 -0.48133301 -514.14095 0 843300 -514.14095 -514.14095 -0.14697135 0.56589376 0.7539235 -1.7607313 -514.14095 0 843400 -514.14095 -514.14095 -0.49994131 -1.3022066 0.56080768 -0.75842505 -514.14095 0 843500 -514.14095 -514.14095 -0.090419537 -0.017591475 -0.45486715 0.20120002 -514.14095 0 843600 -514.14095 -514.14095 -0.029035454 -0.071716176 0.0021744732 -0.017564659 -514.14095 0 843700 -514.14095 -514.14095 -0.004521997 -0.0065387298 -2.8693858e-05 -0.0069985674 -514.14095 0 843737 -514.14095 -514.14095 0.00028316753 0.0029082737 0.0022552584 -0.0043140294 -514.14095 0 Loop time of 0.806556 on 1 procs for 712 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 = -514.139408356 -514.140947071 -514.140947071 Force two-norm initial, final = 0.563841 4.70303e-06 Force max component initial, final = 0.514933 3.41244e-06 Final line search alpha, max atom move = 1 3.41244e-06 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6839 | 0.6839 | 0.6839 | 0.0 | 84.79 Neigh | 0.028579 | 0.028579 | 0.028579 | 0.0 | 3.54 Comm | 0.023466 | 0.023466 | 0.023466 | 0.0 | 2.91 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.09 Other | | 0.06974 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 843737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843737 -514.2144 -514.2144 -194.60226 236.86554 65.758158 -886.43048 -514.2144 0 843800 -514.21705 -514.21705 -18.570621 -0.69514871 -67.775775 12.75906 -514.21705 0 843900 -514.21709 -514.21709 1.4385672 1.5644513 5.5848912 -2.833641 -514.21709 0 844000 -514.21709 -514.21709 0.12662146 0.97871264 0.22843098 -0.82727923 -514.21709 0 844100 -514.21709 -514.21709 0.0071433558 0.018728579 0.036152322 -0.033450834 -514.21709 0 844200 -514.21709 -514.21709 0.0046017065 0.014089752 -0.050008948 0.049724315 -514.21709 0 844300 -514.21709 -514.21709 7.4433963e-06 1.868607e-05 8.9579101e-06 -5.3137911e-06 -514.21709 0 844400 -514.21709 -514.21709 3.4862317e-06 2.5565295e-06 4.6993035e-06 3.202862e-06 -514.21709 0 844500 -514.21709 -514.21709 7.2280701e-08 5.5904823e-08 8.2945909e-08 7.7991371e-08 -514.21709 0 844517 -514.21709 -514.21709 1.6366232e-08 -8.4163777e-09 8.3667654e-09 4.9148309e-08 -514.21709 0 Loop time of 0.816748 on 1 procs for 780 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 = -514.214403878 -514.217092005 -514.217092005 Force two-norm initial, final = 0.783382 4.02937e-11 Force max component initial, final = 0.701096 3.8874e-11 Final line search alpha, max atom move = 1 3.8874e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68791 | 0.68791 | 0.68791 | 0.0 | 84.23 Neigh | 0.033078 | 0.033078 | 0.033078 | 0.0 | 4.05 Comm | 0.024024 | 0.024024 | 0.024024 | 0.0 | 2.94 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.09 Other | | 0.07082 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 844517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844517 -514.30597 -514.30597 -266.86232 400.9022 66.661452 -1268.1506 -514.30597 0 844600 -514.31116 -514.31116 4.15472 3.5586991 13.197631 -4.2921698 -514.31116 0 844700 -514.31118 -514.31118 1.8083469 2.1570901 1.7926832 1.4752675 -514.31118 0 844800 -514.31119 -514.31119 0.23329519 0.0037396528 0.27886431 0.4172816 -514.31119 0 844900 -514.31119 -514.31119 0.073131568 -0.07032466 0.1725546 0.11716476 -514.31119 0 844952 -514.31119 -514.31119 0.0051349017 0.00017947279 0.025091038 -0.0098658057 -514.31119 0 Loop time of 0.479733 on 1 procs for 435 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 = -514.305973108 -514.311188331 -514.311188331 Force two-norm initial, final = 1.1184 3.2992e-05 Force max component initial, final = 1.00285 1.98383e-05 Final line search alpha, max atom move = 1 1.98383e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38252 | 0.38252 | 0.38252 | 0.0 | 79.74 Neigh | 0.042137 | 0.042137 | 0.042137 | 0.0 | 8.78 Comm | 0.015339 | 0.015339 | 0.015339 | 0.0 | 3.20 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.08 Other | | 0.03925 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 844952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844952 -514.42269 -514.42269 -399.91809 516.69681 20.070656 -1736.5217 -514.42269 0 845000 -514.43135 -514.43135 -45.646671 -64.862816 -58.45982 -13.617378 -514.43135 0 845100 -514.43173 -514.43173 -9.388058 2.6289578 -33.904834 3.1117016 -514.43173 0 845200 -514.43174 -514.43174 -2.0820935 -4.0982156 -1.1710768 -0.97698825 -514.43174 0 845300 -514.43174 -514.43174 3.0902958 3.2273833 4.3513365 1.6921676 -514.43174 0 845400 -514.43174 -514.43174 -0.29667511 -0.49636943 0.1702944 -0.5639503 -514.43174 0 845500 -514.43174 -514.43174 -0.14672771 -0.24902077 0.034417459 -0.22557982 -514.43174 0 845600 -514.43174 -514.43174 -0.10104127 -0.17573058 0.055608816 -0.18300205 -514.43174 0 845700 -514.43174 -514.43174 1.7965738e-05 0.00030280391 -0.0001651975 -8.3709202e-05 -514.43174 0 845800 -514.43174 -514.43174 -3.5695968e-06 1.9488961e-06 6.1794341e-08 -1.2719481e-05 -514.43174 0 845861 -514.43174 -514.43174 -2.096114e-07 -1.7698733e-07 -1.6842325e-07 -2.8342362e-07 -514.43174 0 Loop time of 0.976444 on 1 procs for 909 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 = -514.422686312 -514.431743027 -514.431743027 Force two-norm initial, final = 1.50995 2.96227e-10 Force max component initial, final = 1.37291 2.24099e-10 Final line search alpha, max atom move = 1 2.24099e-10 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81481 | 0.81481 | 0.81481 | 0.0 | 83.45 Neigh | 0.04779 | 0.04779 | 0.04779 | 0.0 | 4.89 Comm | 0.029236 | 0.029236 | 0.029236 | 0.0 | 2.99 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.08 Other | | 0.08361 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 104 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 : 845861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845861 -514.57308 -514.57308 -483.6845 636.13167 6.8133018 -2093.9985 -514.57308 0 845900 -514.58469 -514.58469 -6.0731376 12.110486 29.490525 -59.820424 -514.58469 0 846000 -514.58508 -514.58508 -7.1556627 -30.40249 5.6440158 3.291486 -514.58508 0 846100 -514.5851 -514.5851 -1.4951553 -1.6695277 0.31195771 -3.127896 -514.5851 0 846200 -514.5851 -514.5851 -0.64287554 -0.47725008 -1.1682148 -0.28316171 -514.5851 0 846300 -514.5851 -514.5851 -0.14441869 -1.123162 0.18296137 0.50694456 -514.5851 0 846369 -514.5851 -514.5851 -0.0041178503 0.0011789529 -0.011633101 -0.0018994028 -514.5851 0 Loop time of 0.568012 on 1 procs for 508 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 = -514.573079134 -514.585098923 -514.585098923 Force two-norm initial, final = 1.81579 2.08193e-05 Force max component initial, final = 1.65494 9.19128e-06 Final line search alpha, max atom move = 1 9.19128e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44251 | 0.44251 | 0.44251 | 0.0 | 77.91 Neigh | 0.061058 | 0.061058 | 0.061058 | 0.0 | 10.75 Comm | 0.018591 | 0.018591 | 0.018591 | 0.0 | 3.27 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.08 Other | | 0.04527 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 846369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846369 -514.75446 -514.75446 -495.42013 679.86865 62.684459 -2228.8135 -514.75446 0 846400 -514.76685 -514.76685 -11.015434 -0.25053069 -7.8613444 -24.934427 -514.76685 0 846500 -514.76754 -514.76754 -10.568049 -23.358073 -9.6944077 1.3483344 -514.76754 0 846600 -514.76755 -514.76755 5.3342853 4.9846735 4.9472666 6.0709157 -514.76755 0 846700 -514.76755 -514.76755 -0.095889637 -1.8511567 -1.2356128 2.7991006 -514.76755 0 846800 -514.76755 -514.76755 0.38126629 1.688307 0.29704224 -0.84155037 -514.76755 0 846888 -514.76755 -514.76755 0.024301427 0.026923143 0.031450274 0.014530864 -514.76755 0 Loop time of 0.590524 on 1 procs for 519 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 = -514.754463383 -514.76754894 -514.76754894 Force two-norm initial, final = 1.93463 4.92942e-05 Force max component initial, final = 1.76079 2.48398e-05 Final line search alpha, max atom move = 1 2.48398e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.469 | 0.469 | 0.469 | 0.0 | 79.42 Neigh | 0.053198 | 0.053198 | 0.053198 | 0.0 | 9.01 Comm | 0.018962 | 0.018962 | 0.018962 | 0.0 | 3.21 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.08 Other | | 0.0488 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 108 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 : 846888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846888 -514.95494 -514.95494 -523.37499 522.6121 152.6108 -2245.3479 -514.95494 0 846900 -514.96687 -514.96687 238.34011 222.63695 359.33609 133.04728 -514.96687 0 847000 -514.96837 -514.96837 -3.4374867 14.058169 -25.93046 1.5598309 -514.96837 0 847100 -514.96843 -514.96843 1.8008396 3.2938015 1.6255823 0.48313492 -514.96843 0 847200 -514.96843 -514.96843 -1.3971581 0.5522336 -3.0806442 -1.6630636 -514.96843 0 847300 -514.96843 -514.96843 -0.00087532186 0.0018763806 -2.0101726e-05 -0.0044822445 -514.96843 0 847400 -514.96843 -514.96843 -5.4537852e-05 2.997334e-05 -0.00013344658 -6.014031e-05 -514.96843 0 847500 -514.96843 -514.96843 -3.5243286e-05 -6.6863332e-05 5.0560329e-05 -8.9426856e-05 -514.96843 0 847579 -514.96843 -514.96843 4.6041568e-06 8.6972063e-07 9.9252621e-06 3.0174877e-06 -514.96843 0 Loop time of 0.739415 on 1 procs for 691 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 = -514.954941051 -514.968430116 -514.968430116 Force two-norm initial, final = 1.92743 8.34835e-09 Force max component initial, final = 1.77323 7.83629e-09 Final line search alpha, max atom move = 1 7.83629e-09 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60337 | 0.60337 | 0.60337 | 0.0 | 81.60 Neigh | 0.051437 | 0.051437 | 0.051437 | 0.0 | 6.96 Comm | 0.022765 | 0.022765 | 0.022765 | 0.0 | 3.08 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.08 Other | | 0.06107 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 847579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847579 -515.16269 -515.16269 -556.8457 252.38353 260.35174 -2183.2724 -515.16269 0 847600 -515.17533 -515.17533 -34.957971 -66.142421 -56.478092 17.746601 -515.17533 0 847700 -515.17612 -515.17612 -21.527731 -36.117737 -22.396075 -6.0693813 -515.17612 0 847800 -515.17614 -515.17614 -4.9729284 -0.80186703 1.1092704 -15.226188 -515.17614 0 847900 -515.17615 -515.17615 3.4808477 9.5865775 9.8309255 -8.97496 -515.17615 0 848000 -515.17615 -515.17615 0.36085688 0.32603588 0.17767278 0.57886196 -515.17615 0 848100 -515.17615 -515.17615 -0.065486818 -0.095024705 -0.075406769 -0.026028981 -515.17615 0 848200 -515.17615 -515.17615 -0.00098643118 0.010446431 -0.038022109 0.024616384 -515.17615 0 848300 -515.17615 -515.17615 -3.3696957e-05 -0.00029853082 0.00012164174 7.5798207e-05 -515.17615 0 848400 -515.17615 -515.17615 -1.0686916e-07 1.8076982e-07 5.3441048e-07 -1.0357878e-06 -515.17615 0 848482 -515.17615 -515.17615 6.5190745e-09 6.6240122e-10 7.3825308e-09 1.1512291e-08 -515.17615 0 Loop time of 1.03587 on 1 procs for 903 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 = -515.162690148 -515.176151718 -515.176151718 Force two-norm initial, final = 1.85993 1.56077e-11 Force max component initial, final = 1.72368 9.09095e-12 Final line search alpha, max atom move = 1 9.09095e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80133 | 0.80133 | 0.80133 | 0.0 | 77.36 Neigh | 0.11758 | 0.11758 | 0.11758 | 0.0 | 11.35 Comm | 0.034041 | 0.034041 | 0.034041 | 0.0 | 3.29 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.08 Other | | 0.08184 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 240 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848482 -515.36639 -515.36639 -549.60181 8.0921722 388.52054 -2045.4181 -515.36639 0 848500 -515.37822 -515.37822 -39.88502 -157.34773 13.340106 24.35256 -515.37822 0 848600 -515.37906 -515.37906 2.0379783 4.213055 0.79736389 1.103516 -515.37906 0 848700 -515.37906 -515.37906 0.04818809 2.171468 1.1602221 -3.1871259 -515.37906 0 848800 -515.37906 -515.37906 0.10351724 0.11573074 0.090373772 0.10444721 -515.37906 0 848900 -515.37906 -515.37906 -0.00041135207 -0.0036805226 6.7027072e-05 0.0023794394 -515.37906 0 849000 -515.37906 -515.37906 -2.0787508e-07 -1.9542541e-07 -2.790972e-07 -1.4910261e-07 -515.37906 0 849046 -515.37906 -515.37906 -2.5503429e-08 -2.5723641e-08 -2.3385611e-08 -2.7401036e-08 -515.37906 0 Loop time of 0.603555 on 1 procs for 564 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 = -515.366387472 -515.379061977 -515.379061977 Force two-norm initial, final = 1.75852 5.66085e-11 Force max component initial, final = 1.6144 2.16316e-11 Final line search alpha, max atom move = 1 2.16316e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50268 | 0.50268 | 0.50268 | 0.0 | 83.29 Neigh | 0.031095 | 0.031095 | 0.031095 | 0.0 | 5.15 Comm | 0.017984 | 0.017984 | 0.017984 | 0.0 | 2.98 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.09 Other | | 0.05115 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 849046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849046 -515.55433 -515.55433 -496.91624 -171.62932 515.2866 -1834.406 -515.55433 0 849100 -515.56513 -515.56513 -22.062175 0.76838544 6.5409912 -73.495902 -515.56513 0 849200 -515.56535 -515.56535 -3.6130256 -8.9164367 -12.223005 10.300365 -515.56535 0 849300 -515.56537 -515.56537 -5.8595127 0.049938061 1.149795 -18.778271 -515.56537 0 849400 -515.56537 -515.56537 0.031693696 0.39642572 -0.39060189 0.089257257 -515.56537 0 849500 -515.56537 -515.56537 -0.11297579 -0.21720062 -0.47004449 0.34831773 -515.56537 0 849600 -515.56537 -515.56537 -0.032958221 -0.03902435 -0.039436397 -0.020413914 -515.56537 0 849700 -515.56537 -515.56537 -0.012743785 -0.021089078 -0.011218084 -0.0059241923 -515.56537 0 849800 -515.56537 -515.56537 4.1136108e-05 0.00017630232 0.00015623886 -0.00020913286 -515.56537 0 849900 -515.56537 -515.56537 -5.4316636e-08 2.7758883e-08 -1.0419351e-07 -8.6515277e-08 -515.56537 0 849919 -515.56537 -515.56537 1.0383038e-07 9.9330334e-08 1.1204695e-07 1.0011386e-07 -515.56537 0 Loop time of 1.01061 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 = -515.554332043 -515.565371342 -515.565371342 Force two-norm initial, final = 1.6184 1.49365e-10 Force max component initial, final = 1.44749 8.83788e-11 Final line search alpha, max atom move = 1 8.83788e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78716 | 0.78716 | 0.78716 | 0.0 | 77.89 Neigh | 0.10852 | 0.10852 | 0.10852 | 0.0 | 10.74 Comm | 0.033003 | 0.033003 | 0.033003 | 0.0 | 3.27 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.08 Other | | 0.08089 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 Neighbor list builds = 232 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849919 -515.71404 -515.71404 -393.55058 -289.55959 611.78698 -1502.8791 -515.71404 0 850000 -515.72252 -515.72252 58.934231 30.866259 38.247277 107.68915 -515.72252 0 850100 -515.72257 -515.72257 5.6978237 5.6470587 5.8517427 5.5946697 -515.72257 0 850200 -515.72257 -515.72257 1.3470398 -0.36448382 -0.24450096 4.6501042 -515.72257 0 850300 -515.72257 -515.72257 4.6782123 4.3578294 6.8263106 2.8504969 -515.72257 0 850400 -515.72257 -515.72257 0.19721084 0.377879 0.040368013 0.1733855 -515.72257 0 850500 -515.72257 -515.72257 0.069305743 -0.0016187694 0.15389676 0.055639235 -515.72257 0 850600 -515.72257 -515.72257 0.020494891 0.041189199 -0.0082550872 0.02855056 -515.72257 0 850650 -515.72257 -515.72257 0.0016271113 -0.010607151 0.012548578 0.0029399063 -515.72257 0 Loop time of 0.780957 on 1 procs for 731 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 = -515.714037629 -515.722574151 -515.722574151 Force two-norm initial, final = 1.39599 1.34482e-05 Force max component initial, final = 1.18565 9.89579e-06 Final line search alpha, max atom move = 1 9.89579e-06 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64082 | 0.64082 | 0.64082 | 0.0 | 82.06 Neigh | 0.050758 | 0.050758 | 0.050758 | 0.0 | 6.50 Comm | 0.023777 | 0.023777 | 0.023777 | 0.0 | 3.04 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.09 Other | | 0.06478 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 Neighbor list builds = 108 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 : 850650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850650 -515.8328 -515.8328 -277.41657 -364.4451 653.87991 -1121.6845 -515.8328 0 850700 -515.83826 -515.83826 1.9588997 140.89107 33.763847 -168.77822 -515.83826 0 850800 -515.83839 -515.83839 0.53056324 5.1675447 11.936 -15.511855 -515.83839 0 850900 -515.8384 -515.8384 -2.2524133 -1.3179434 -5.6474009 0.20810435 -515.8384 0 851000 -515.8384 -515.8384 -0.26883101 -0.54166472 -0.26067138 -0.0041569232 -515.8384 0 851100 -515.8384 -515.8384 -0.0017435498 -0.0077392178 0.016290194 -0.013781626 -515.8384 0 851200 -515.8384 -515.8384 -0.00016915184 -3.1796454e-05 -0.00020747132 -0.00026818774 -515.8384 0 851300 -515.8384 -515.8384 -1.4703698e-06 -1.3693572e-06 -7.6664486e-06 4.6246964e-06 -515.8384 0 851384 -515.8384 -515.8384 -1.1206917e-07 -1.7119504e-07 -5.0292075e-07 3.3790829e-07 -515.8384 0 Loop time of 0.805637 on 1 procs for 734 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 = -515.832797905 -515.838396683 -515.838396683 Force two-norm initial, final = 1.1369 5.08613e-10 Force max component initial, final = 0.884782 3.96546e-10 Final line search alpha, max atom move = 1 3.96546e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63325 | 0.63325 | 0.63325 | 0.0 | 78.60 Neigh | 0.081589 | 0.081589 | 0.081589 | 0.0 | 10.13 Comm | 0.026114 | 0.026114 | 0.026114 | 0.0 | 3.24 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.08 Other | | 0.06386 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 Neighbor list builds = 182 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851384 -515.9015 -515.9015 -120.44923 -378.96384 655.17173 -637.55558 -515.9015 0 851400 -515.90377 -515.90377 47.992325 21.22196 29.005132 93.749883 -515.90377 0 851500 -515.90393 -515.90393 32.620937 34.491317 33.089709 30.281785 -515.90393 0 851600 -515.90393 -515.90393 0.64883861 1.1946381 -2.4070717 3.1589494 -515.90393 0 851700 -515.90393 -515.90393 0.046198099 0.11572664 0.1177201 -0.094852445 -515.90393 0 851800 -515.90393 -515.90393 0.84065912 1.0124415 0.42211558 1.0874203 -515.90393 0 851900 -515.90393 -515.90393 -6.3569602e-05 -0.00011111273 0.00076697138 -0.00084656746 -515.90393 0 852000 -515.90393 -515.90393 -0.00017308739 -0.00025030334 -8.9338213e-05 -0.00017962063 -515.90393 0 852100 -515.90393 -515.90393 3.7559191e-08 -1.2307436e-07 1.7995097e-07 5.5800967e-08 -515.90393 0 852169 -515.90393 -515.90393 -3.2200236e-08 -6.2891095e-08 -6.12455e-08 2.7535887e-08 -515.90393 0 Loop time of 0.884449 on 1 procs for 785 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 = -515.901496483 -515.903934726 -515.903934726 Force two-norm initial, final = 0.822244 7.35126e-11 Force max component initial, final = 0.516745 4.96092e-11 Final line search alpha, max atom move = 1 4.96092e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71926 | 0.71926 | 0.71926 | 0.0 | 81.32 Neigh | 0.060546 | 0.060546 | 0.060546 | 0.0 | 6.85 Comm | 0.02758 | 0.02758 | 0.02758 | 0.0 | 3.12 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.09 Other | | 0.07614 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20138 ave 20138 max 20138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20138 Ave neighs/atom = 173.603 Neighbor list builds = 124 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 : 852169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852169 -515.9194 -515.9194 12.358432 -500.99995 635.44206 -97.366815 -515.9194 0 852200 -515.91996 -515.91996 0.73754044 -10.194913 4.4659406 7.9415935 -515.91996 0 852300 -515.91997 -515.91997 -3.4612193 -3.3793637 -3.8645964 -3.1396977 -515.91997 0 852400 -515.91997 -515.91997 0.11955196 0.069721468 0.19003347 0.098900944 -515.91997 0 852500 -515.91997 -515.91997 0.0065971896 0.032607121 0.046559056 -0.059374608 -515.91997 0 852600 -515.91997 -515.91997 -3.3091652e-06 -4.6830827e-05 -7.548205e-05 0.00011238538 -515.91997 0 852601 -515.91997 -515.91997 1.4796649e-06 3.2596844e-05 0.00011552447 -0.00014368232 -515.91997 0 Loop time of 0.758529 on 1 procs for 432 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 = -515.919398612 -515.91997346 -515.91997346 Force two-norm initial, final = 0.653916 1.95352e-07 Force max component initial, final = 0.501164 1.13326e-07 Final line search alpha, max atom move = 1 1.13326e-07 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64645 | 0.64645 | 0.64645 | 0.0 | 85.22 Neigh | 0.018424 | 0.018424 | 0.018424 | 0.0 | 2.43 Comm | 0.014574 | 0.014574 | 0.014574 | 0.0 | 1.92 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.06 Other | | 0.07854 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 Neighbor list builds = 40 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 : 852601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852601 -515.89612 -515.89612 -29.172821 -827.85244 578.15662 162.17736 -515.89612 0 852700 -515.89661 -515.89661 2.0818947 2.2010276 1.8276856 2.2169711 -515.89661 0 852800 -515.89662 -515.89662 0.16516509 0.54483251 0.10313764 -0.15247488 -515.89662 0 852900 -515.89662 -515.89662 0.16257438 -0.42876624 0.18772103 0.72876835 -515.89662 0 853000 -515.89662 -515.89662 0.025021695 0.17528037 -0.32339472 0.22317944 -515.89662 0 853100 -515.89662 -515.89662 0.026780763 -0.0014206456 0.039264396 0.042498538 -515.89662 0 853200 -515.89662 -515.89662 0.02387424 0.010007252 0.040200938 0.02141453 -515.89662 0 853300 -515.89662 -515.89662 0.0012524045 -0.0063359867 -0.0035640788 0.013657279 -515.89662 0 853400 -515.89662 -515.89662 3.7211962e-06 7.1716293e-06 1.9065988e-06 2.0853604e-06 -515.89662 0 853449 -515.89662 -515.89662 -5.2397258e-09 -9.4626441e-09 -8.732688e-09 2.4761548e-09 -515.89662 0 Loop time of 0.842663 on 1 procs for 848 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 = -515.896115503 -515.896619792 -515.896619792 Force two-norm initial, final = 0.812419 1.73466e-11 Force max component initial, final = 0.652922 7.46581e-12 Final line search alpha, max atom move = 1 7.46581e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73212 | 0.73212 | 0.73212 | 0.0 | 86.88 Neigh | 0.01311 | 0.01311 | 0.01311 | 0.0 | 1.56 Comm | 0.023495 | 0.023495 | 0.023495 | 0.0 | 2.79 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.09 Other | | 0.07299 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 853449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853449 -515.84456 -515.84456 -119.86468 -1054.6997 515.47429 179.63134 -515.84456 0 853500 -515.84536 -515.84536 -1.7083109 -1.6516647 -6.9497964 3.4765283 -515.84536 0 853600 -515.84536 -515.84536 0.34277524 0.26681484 0.38329942 0.37821147 -515.84536 0 853700 -515.84536 -515.84536 -0.0017696331 0.019589085 -0.018038529 -0.0068594553 -515.84536 0 853709 -515.84536 -515.84536 -0.0069181792 -0.015082859 -0.00046139453 -0.0052102839 -515.84536 0 Loop time of 0.285594 on 1 procs for 260 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 = -515.844560415 -515.845364538 -515.845364538 Force two-norm initial, final = 0.947632 1.43986e-05 Force max component initial, final = 0.83181 1.18998e-05 Final line search alpha, max atom move = 1 1.18998e-05 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23929 | 0.23929 | 0.23929 | 0.0 | 83.79 Neigh | 0.013247 | 0.013247 | 0.013247 | 0.0 | 4.64 Comm | 0.0083861 | 0.0083861 | 0.0083861 | 0.0 | 2.94 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.09 Other | | 0.02436 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 853709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853709 -515.77321 -515.77321 -42.082933 -897.59348 493.27835 278.06633 -515.77321 0 853800 -515.77428 -515.77428 2.1205768 4.0209877 1.2775554 1.0631874 -515.77428 0 853900 -515.77428 -515.77428 0.00070105633 0.0013603869 0.002234715 -0.0014919329 -515.77428 0 854000 -515.77428 -515.77428 0.00027172159 0.0029065788 0.0011918804 -0.0032832944 -515.77428 0 854100 -515.77428 -515.77428 -5.3640666e-07 -3.2336361e-06 3.0142613e-06 -1.3898451e-06 -515.77428 0 854174 -515.77428 -515.77428 4.2598586e-09 5.4941796e-10 -6.7270425e-09 1.89572e-08 -515.77428 0 Loop time of 0.453171 on 1 procs for 465 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 = -515.773211064 -515.774283142 -515.774283142 Force two-norm initial, final = 0.857807 1.95247e-11 Force max component initial, final = 0.707844 1.49478e-11 Final line search alpha, max atom move = 1 1.49478e-11 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38749 | 0.38749 | 0.38749 | 0.0 | 85.51 Neigh | 0.014714 | 0.014714 | 0.014714 | 0.0 | 3.25 Comm | 0.012864 | 0.012864 | 0.012864 | 0.0 | 2.84 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.09 Other | | 0.03763 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20170 ave 20170 max 20170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20170 Ave neighs/atom = 173.879 Neighbor list builds = 33 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 : 854174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854174 -515.68954 -515.68954 153.41463 -476.45843 474.1624 462.53993 -515.68954 0 854200 -515.69093 -515.69093 -15.070231 -11.56977 -79.183444 45.542521 -515.69093 0 854300 -515.69096 -515.69096 0.0072549713 -0.21458495 -0.4992262 0.73557607 -515.69096 0 854400 -515.69096 -515.69096 0.4726193 0.42930404 0.60030234 0.38825154 -515.69096 0 854500 -515.69096 -515.69096 0.048558303 0.039904931 0.044908512 0.060861465 -515.69096 0 854600 -515.69096 -515.69096 9.025373e-06 9.379329e-05 -6.3389161e-05 -3.3280096e-06 -515.69096 0 854700 -515.69096 -515.69096 5.6702481e-09 -2.336396e-08 1.1978697e-08 2.8396008e-08 -515.69096 0 854760 -515.69096 -515.69096 -8.1071541e-09 -2.5074898e-08 -3.4576709e-09 4.211107e-09 -515.69096 0 Loop time of 0.599544 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 = -515.689536111 -515.690957891 -515.690957891 Force two-norm initial, final = 0.681266 2.95767e-11 Force max component initial, final = 0.375715 1.97779e-11 Final line search alpha, max atom move = 1 1.97779e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51393 | 0.51393 | 0.51393 | 0.0 | 85.72 Neigh | 0.016371 | 0.016371 | 0.016371 | 0.0 | 2.73 Comm | 0.017225 | 0.017225 | 0.017225 | 0.0 | 2.87 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.10 Other | | 0.05133 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20342 ave 20342 max 20342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20342 Ave neighs/atom = 175.362 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 : 854760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854760 -515.60262 -515.60262 363.16618 -25.201663 427.10671 687.59348 -515.60262 0 854800 -515.60433 -515.60433 -17.594133 -6.1689597 -29.958889 -16.654551 -515.60433 0 854900 -515.60436 -515.60436 6.6873609 -2.7719907 3.6706447 19.163429 -515.60436 0 855000 -515.60437 -515.60437 -4.242717 1.7282318 -0.77650733 -13.679876 -515.60437 0 855100 -515.60437 -515.60437 -0.24695584 -1.2550829 -0.90734396 1.4215593 -515.60437 0 855200 -515.60437 -515.60437 -0.0078377505 -0.11124713 0.021366731 0.066367146 -515.60437 0 855300 -515.60437 -515.60437 0.013719257 0.0048615185 0.026690827 0.0096054261 -515.60437 0 855400 -515.60437 -515.60437 -0.00084170513 -0.00022608082 -0.0011732756 -0.0011257589 -515.60437 0 855500 -515.60437 -515.60437 3.1254173e-06 4.5483724e-05 3.6006663e-05 -7.2114135e-05 -515.60437 0 855546 -515.60437 -515.60437 1.0600256e-07 1.990527e-07 3.6364112e-07 -2.4468616e-07 -515.60437 0 Loop time of 0.85064 on 1 procs for 786 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 = -515.602624873 -515.604368079 -515.604368079 Force two-norm initial, final = 0.681873 3.82757e-10 Force max component initial, final = 0.542229 2.86791e-10 Final line search alpha, max atom move = 1 2.86791e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68698 | 0.68698 | 0.68698 | 0.0 | 80.76 Neigh | 0.067382 | 0.067382 | 0.067382 | 0.0 | 7.92 Comm | 0.026219 | 0.026219 | 0.026219 | 0.0 | 3.08 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.08 Other | | 0.06919 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20322 ave 20322 max 20322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20322 Ave neighs/atom = 175.19 Neighbor list builds = 144 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855546 -515.52415 -515.52415 448.18218 228.78152 333.92811 781.83692 -515.52415 0 855600 -515.52569 -515.52569 40.894453 67.298138 25.837847 29.547372 -515.52569 0 855700 -515.52571 -515.52571 6.0050934 4.1166553 7.7558219 6.1428031 -515.52571 0 855800 -515.52572 -515.52572 0.53284217 0.14430331 0.99800028 0.45622293 -515.52572 0 855900 -515.52572 -515.52572 0.0020146772 0.0033074114 0.0061928416 -0.0034562214 -515.52572 0 856000 -515.52572 -515.52572 -0.00029877406 -0.00053624383 -0.00041012652 5.0048184e-05 -515.52572 0 856055 -515.52572 -515.52572 2.8618269e-06 0.00011864126 2.3172812e-05 -0.00013322859 -515.52572 0 Loop time of 0.537024 on 1 procs for 509 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 = -515.524154527 -515.525716037 -515.525716037 Force two-norm initial, final = 0.725494 1.6096e-07 Force max component initial, final = 0.616643 1.05086e-07 Final line search alpha, max atom move = 1 1.05086e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44039 | 0.44039 | 0.44039 | 0.0 | 82.01 Neigh | 0.035545 | 0.035545 | 0.035545 | 0.0 | 6.62 Comm | 0.016244 | 0.016244 | 0.016244 | 0.0 | 3.02 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.09 Other | | 0.04426 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20310 ave 20310 max 20310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20310 Ave neighs/atom = 175.086 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 : 856055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856055 -515.46578 -515.46578 362.56929 219.17223 198.7886 669.74703 -515.46578 0 856100 -515.46663 -515.46663 -4.6661793 -13.965872 -4.6662116 4.6335454 -515.46663 0 856200 -515.46665 -515.46665 -0.62317849 -2.3612108 -1.7755175 2.2671928 -515.46665 0 856300 -515.46665 -515.46665 1.9327217 1.7880515 1.6325805 2.377533 -515.46665 0 856400 -515.46665 -515.46665 0.104684 0.29923163 0.32574416 -0.31092378 -515.46665 0 856500 -515.46665 -515.46665 0.00083915145 -6.5966709e-05 0.0016496552 0.00093376587 -515.46665 0 856512 -515.46665 -515.46665 0.0094106713 -0.010069924 0.012276353 0.026025584 -515.46665 0 Loop time of 0.495829 on 1 procs for 457 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 = -515.465780052 -515.466650348 -515.466650348 Force two-norm initial, final = 0.594469 2.42748e-05 Force max component initial, final = 0.52835 2.05319e-05 Final line search alpha, max atom move = 1 2.05319e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40684 | 0.40684 | 0.40684 | 0.0 | 82.05 Neigh | 0.03195 | 0.03195 | 0.03195 | 0.0 | 6.44 Comm | 0.015103 | 0.015103 | 0.015103 | 0.0 | 3.05 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.08 Other | | 0.04142 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20286 ave 20286 max 20286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20286 Ave neighs/atom = 174.879 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 : 856512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856512 -515.43575 -515.43575 220.25736 145.06375 45.172023 470.5363 -515.43575 0 856600 -515.43606 -515.43606 -8.2892649 -5.1919878 0.27333163 -19.949138 -515.43606 0 856700 -515.43606 -515.43606 -3.7356482 -7.717159 -1.0699212 -2.4198643 -515.43606 0 856800 -515.43606 -515.43606 -0.36877931 -0.20732751 1.4959256 -2.394936 -515.43606 0 856900 -515.43606 -515.43606 -0.010786284 0.028234671 -0.027795429 -0.032798095 -515.43606 0 857000 -515.43606 -515.43606 -0.015622954 -0.036778414 -0.025972393 0.015881946 -515.43606 0 857100 -515.43606 -515.43606 -0.0020095576 -0.0020347348 -0.0056093347 0.0016153967 -515.43606 0 857200 -515.43606 -515.43606 -0.0012520382 -0.0013924919 3.2447383e-05 -0.0023960702 -515.43606 0 857300 -515.43606 -515.43606 0.00023311342 0.00026554024 0.00017123387 0.00026256615 -515.43606 0 857341 -515.43606 -515.43606 -2.4291628e-08 -7.769991e-08 4.0052954e-08 -3.5227928e-08 -515.43606 0 Loop time of 0.86354 on 1 procs for 829 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 = -515.435745776 -515.436061619 -515.436061619 Force two-norm initial, final = 0.395915 1.1889e-09 Force max component initial, final = 0.371265 2.84594e-10 Final line search alpha, max atom move = 1 2.84594e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73489 | 0.73489 | 0.73489 | 0.0 | 85.10 Neigh | 0.027301 | 0.027301 | 0.027301 | 0.0 | 3.16 Comm | 0.025169 | 0.025169 | 0.025169 | 0.0 | 2.91 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.09 Other | | 0.0752 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 857341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857341 -515.43707 -515.43707 99.223066 122.37177 -103.84325 279.14068 -515.43707 0 857400 -515.43722 -515.43722 -2.4249118 26.544635 -19.87835 -13.941021 -515.43722 0 857500 -515.43722 -515.43722 3.5732511 11.051397 -3.0826071 2.7509636 -515.43722 0 857600 -515.43722 -515.43722 0.46356231 1.7846326 0.60750927 -1.001455 -515.43722 0 857700 -515.43722 -515.43722 0.046742343 -0.094231693 0.20521108 0.02924764 -515.43722 0 857800 -515.43722 -515.43722 0.0047299053 0.12658242 0.049078018 -0.16147072 -515.43722 0 857844 -515.43722 -515.43722 0.018443519 0.078891001 -0.024437634 0.00087718928 -515.43722 0 Loop time of 0.501787 on 1 procs for 503 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 = -515.437066006 -515.437224958 -515.437224958 Force two-norm initial, final = 0.257993 6.86348e-05 Force max component initial, final = 0.220275 6.22542e-05 Final line search alpha, max atom move = 1 6.22542e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42997 | 0.42997 | 0.42997 | 0.0 | 85.69 Neigh | 0.014185 | 0.014185 | 0.014185 | 0.0 | 2.83 Comm | 0.014421 | 0.014421 | 0.014421 | 0.0 | 2.87 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.09 Other | | 0.04269 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 857844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857844 -515.46605 -515.46605 -131.47444 -75.011888 -249.23982 -70.171597 -515.46605 0 857900 -515.46648 -515.46648 -1.3131412 -3.3072698 -2.3334319 1.701278 -515.46648 0 858000 -515.46649 -515.46649 0.45970825 0.32160421 -0.87808794 1.9356085 -515.46649 0 858100 -515.4665 -515.4665 -0.78307702 -0.37839564 -1.0084156 -0.96241986 -515.4665 0 858200 -515.4665 -515.4665 -0.96542887 -3.0312014 0.21058654 -0.075671737 -515.4665 0 858300 -515.4665 -515.4665 0.00093515702 -0.020951337 0.0084676694 0.015289139 -515.4665 0 858315 -515.4665 -515.4665 -0.040676439 -0.047592057 -0.016424352 -0.058012908 -515.4665 0 Loop time of 0.491722 on 1 procs for 471 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 = -515.466053494 -515.466496173 -515.466496173 Force two-norm initial, final = 0.237956 6.09006e-05 Force max component initial, final = 0.196689 4.57777e-05 Final line search alpha, max atom move = 1 4.57777e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40967 | 0.40967 | 0.40967 | 0.0 | 83.31 Neigh | 0.025388 | 0.025388 | 0.025388 | 0.0 | 5.16 Comm | 0.014748 | 0.014748 | 0.014748 | 0.0 | 3.00 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.08 Other | | 0.0414 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 858315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858315 -515.51416 -515.51416 -394.88823 -320.25577 -384.39259 -480.01634 -515.51416 0 858400 -515.51534 -515.51534 4.6689947 -17.31687 -4.4069985 35.730852 -515.51534 0 858500 -515.51537 -515.51537 -13.173488 -21.610187 -19.003241 1.0929627 -515.51537 0 858600 -515.51538 -515.51538 -7.4992178 -11.504679 -11.644266 0.65129119 -515.51538 0 858700 -515.51539 -515.51539 2.0482618 -1.6084036 2.5744518 5.1787372 -515.51539 0 858800 -515.51539 -515.51539 0.26683746 0.84551551 0.16811015 -0.21311327 -515.51539 0 858900 -515.51539 -515.51539 0.12007635 0.17452374 -0.022522249 0.20822756 -515.51539 0 859000 -515.51539 -515.51539 0.15587406 0.20318365 -0.22158701 0.48602553 -515.51539 0 859100 -515.51539 -515.51539 0.027629407 0.040652345 0.026997976 0.0152379 -515.51539 0 859132 -515.51539 -515.51539 0.00026478594 0.0014637498 0.00045802973 -0.0011274217 -515.51539 0 Loop time of 0.980058 on 1 procs for 817 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 = -515.514157328 -515.515388182 -515.515388182 Force two-norm initial, final = 0.57527 2.56719e-06 Force max component initial, final = 0.378779 1.15489e-06 Final line search alpha, max atom move = 1 1.15489e-06 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72672 | 0.72672 | 0.72672 | 0.0 | 74.15 Neigh | 0.14359 | 0.14359 | 0.14359 | 0.0 | 14.65 Comm | 0.033593 | 0.033593 | 0.033593 | 0.0 | 3.43 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.08 Other | | 0.07526 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20258 ave 20258 max 20258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20258 Ave neighs/atom = 174.638 Neighbor list builds = 296 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859132 -515.57267 -515.57267 -490.05705 -277.40814 -489.35824 -703.40477 -515.57267 0 859200 -515.57448 -515.57448 -6.4312651 -17.580545 -26.926001 25.21275 -515.57448 0 859300 -515.57457 -515.57457 -25.680511 -39.201861 -34.983404 -2.8562685 -515.57457 0 859400 -515.57459 -515.57459 -11.198112 -18.429703 -17.472432 2.3077987 -515.57459 0 859500 -515.57459 -515.57459 -1.8503754 -2.6457419 -0.64144578 -2.2639386 -515.57459 0 859600 -515.5746 -515.5746 0.10145612 0.14494357 0.057214052 0.10221074 -515.5746 0 859700 -515.5746 -515.5746 -0.012959548 -0.0060160438 -0.019443009 -0.013419591 -515.5746 0 859789 -515.5746 -515.5746 0.00060693635 0.00082950679 0.00035975324 0.00063154902 -515.5746 0 Loop time of 0.899553 on 1 procs for 657 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 = -515.572670225 -515.574595711 -515.574595711 Force two-norm initial, final = 0.742973 9.12467e-07 Force max component initial, final = 0.554929 6.54264e-07 Final line search alpha, max atom move = 1 6.54264e-07 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58106 | 0.58106 | 0.58106 | 0.0 | 64.59 Neigh | 0.22075 | 0.22075 | 0.22075 | 0.0 | 24.54 Comm | 0.035354 | 0.035354 | 0.035354 | 0.0 | 3.93 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.07 Other | | 0.06161 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20266 ave 20266 max 20266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20266 Ave neighs/atom = 174.707 Neighbor list builds = 456 Dangerous builds = 402 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859789 -515.63347 -515.63347 -416.63678 53.314348 -558.7959 -744.42878 -515.63347 0 859800 -515.63519 -515.63519 27.711244 88.723094 34.704604 -40.293966 -515.63519 0 859900 -515.63553 -515.63553 1.7362113 -24.299092 -1.4821126 30.989839 -515.63553 0 860000 -515.63554 -515.63554 -0.55928713 -0.84044731 -0.64768346 -0.18973062 -515.63554 0 860100 -515.63554 -515.63554 -0.42359857 -0.084707807 -0.22008385 -0.96600404 -515.63554 0 860200 -515.63554 -515.63554 -0.016368116 -0.074508598 -0.0057480844 0.031152334 -515.63554 0 860300 -515.63554 -515.63554 0.00044344943 -0.00051121231 0.00051766089 0.0013238997 -515.63554 0 860400 -515.63554 -515.63554 -8.8155234e-06 3.9742537e-05 -3.8152143e-06 -6.2373893e-05 -515.63554 0 860500 -515.63554 -515.63554 -6.2176945e-08 -6.911756e-08 -6.2708527e-08 -5.4704748e-08 -515.63554 0 860582 -515.63554 -515.63554 1.0832737e-08 3.4733895e-08 1.8834039e-08 -2.1069722e-08 -515.63554 0 Loop time of 0.916765 on 1 procs for 793 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 = -515.633465317 -515.635539442 -515.635539442 Force two-norm initial, final = 0.767057 3.53863e-11 Force max component initial, final = 0.587127 2.7385e-11 Final line search alpha, max atom move = 1 2.7385e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77436 | 0.77436 | 0.77436 | 0.0 | 84.47 Neigh | 0.040398 | 0.040398 | 0.040398 | 0.0 | 4.41 Comm | 0.026107 | 0.026107 | 0.026107 | 0.0 | 2.85 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.08 Other | | 0.07497 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 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 : 860582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860582 -515.68899 -515.68899 -268.45003 477.09482 -594.79669 -687.64822 -515.68899 0 860600 -515.69065 -515.69065 39.071321 -19.886487 80.94583 56.154618 -515.69065 0 860700 -515.69085 -515.69085 33.837983 21.783713 24.174452 55.555784 -515.69085 0 860800 -515.69088 -515.69088 0.0052517699 -0.90362366 0.95326522 -0.033886257 -515.69088 0 860900 -515.69088 -515.69088 -0.092529833 0.46250555 -0.19940469 -0.54069037 -515.69088 0 861000 -515.69088 -515.69088 -0.0064021319 -0.0011521804 -0.00027961675 -0.017774599 -515.69088 0 861100 -515.69088 -515.69088 -2.5334825e-06 -6.0874991e-06 -6.9450048e-07 -8.1844785e-07 -515.69088 0 861199 -515.69088 -515.69088 -5.6804599e-08 -6.4490706e-08 -1.6741384e-08 -8.9181707e-08 -515.69088 0 Loop time of 0.899319 on 1 procs for 617 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 = -515.688988346 -515.690883738 -515.690883738 Force two-norm initial, final = 0.833438 8.95252e-11 Force max component initial, final = 0.542206 7.03242e-11 Final line search alpha, max atom move = 1 7.03242e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70307 | 0.70307 | 0.70307 | 0.0 | 78.18 Neigh | 0.097178 | 0.097178 | 0.097178 | 0.0 | 10.81 Comm | 0.034823 | 0.034823 | 0.034823 | 0.0 | 3.87 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.07 Other | | 0.06345 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 186 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861199 -515.7326 -515.7326 -153.15472 753.90645 -623.64033 -589.73028 -515.7326 0 861200 -515.73283 -515.73283 223.76576 295.73705 96.448303 279.11192 -515.73283 0 861300 -515.73417 -515.73417 -1.255142 -0.87212547 -0.98885558 -1.9044449 -515.73417 0 861400 -515.73418 -515.73418 -0.2029015 0.030307542 -0.4202568 -0.21875526 -515.73418 0 861500 -515.73418 -515.73418 -1.2059012 -1.4670779 -2.13681 -0.013815742 -515.73418 0 861600 -515.73418 -515.73418 -0.00035753135 -0.0020535372 0.0013090692 -0.0003281261 -515.73418 0 861700 -515.73418 -515.73418 -2.3866524e-08 6.8168371e-08 -9.1335808e-08 -4.8432136e-08 -515.73418 0 861757 -515.73418 -515.73418 -2.4142807e-09 -9.0420843e-09 -8.4450042e-09 1.0244247e-08 -515.73418 0 Loop time of 0.776264 on 1 procs for 558 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 = -515.732599806 -515.734175369 -515.734175369 Force two-norm initial, final = 0.915867 1.59348e-11 Force max component initial, final = 0.59434 8.07703e-12 Final line search alpha, max atom move = 1 8.07703e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64144 | 0.64144 | 0.64144 | 0.0 | 82.63 Neigh | 0.052853 | 0.052853 | 0.052853 | 0.0 | 6.81 Comm | 0.017557 | 0.017557 | 0.017557 | 0.0 | 2.26 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.07 Other | | 0.06373 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 861757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861757 -515.75653 -515.75653 -109.23256 746.35373 -670.22205 -403.82934 -515.75653 0 861800 -515.75739 -515.75739 -24.466965 -4.0763576 -34.378454 -34.946084 -515.75739 0 861900 -515.75746 -515.75746 -7.8138027 -18.947493 -20.109982 15.616067 -515.75746 0 862000 -515.75747 -515.75747 1.6766521 5.3979636 4.8558512 -5.2238586 -515.75747 0 862100 -515.75747 -515.75747 2.5008907 0.73181923 1.0575861 5.7132668 -515.75747 0 862200 -515.75747 -515.75747 -0.50343815 -0.69318534 -0.62354791 -0.19358118 -515.75747 0 862300 -515.75747 -515.75747 0.081723472 0.0024396028 0.055019191 0.18771162 -515.75747 0 862400 -515.75747 -515.75747 -0.00076068586 0.00060537547 0.0020693188 -0.0049567519 -515.75747 0 862500 -515.75747 -515.75747 -2.9317787e-05 0.00016028791 -0.00096816087 0.00071991959 -515.75747 0 862600 -515.75747 -515.75747 1.509355e-09 -1.331068e-08 2.14476e-09 1.5693985e-08 -515.75747 0 862640 -515.75747 -515.75747 -2.410057e-08 -2.6993654e-08 -2.509221e-08 -2.0215847e-08 -515.75747 0 Loop time of 1.0072 on 1 procs for 883 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 = -515.756527739 -515.757473393 -515.757473393 Force two-norm initial, final = 0.860766 3.64193e-11 Force max component initial, final = 0.588305 2.1267e-11 Final line search alpha, max atom move = 1 2.1267e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79962 | 0.79962 | 0.79962 | 0.0 | 79.39 Neigh | 0.087849 | 0.087849 | 0.087849 | 0.0 | 8.72 Comm | 0.032442 | 0.032442 | 0.032442 | 0.0 | 3.22 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.09 Other | | 0.08619 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 195 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862640 -515.74673 -515.74673 56.348545 687.27855 -708.78843 190.55552 -515.74673 0 862700 -515.74798 -515.74798 -5.5284045 5.1919903 12.123142 -33.900346 -515.74798 0 862800 -515.74806 -515.74806 27.280312 22.963708 48.364723 10.512504 -515.74806 0 862900 -515.74808 -515.74808 -3.5085227 -3.0883239 5.0141231 -12.451367 -515.74808 0 863000 -515.74809 -515.74809 0.63385558 0.65061437 1.1126378 0.13831453 -515.74809 0 863100 -515.74809 -515.74809 -0.0013746822 -0.0063224893 -0.0071615633 0.0093600061 -515.74809 0 863165 -515.74809 -515.74809 1.5312802e-06 9.4493338e-06 6.1218359e-05 -6.6073853e-05 -515.74809 0 Loop time of 0.745479 on 1 procs for 525 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 = -515.746732908 -515.748086632 -515.748086632 Force two-norm initial, final = 0.807763 1.68423e-07 Force max component initial, final = 0.558637 5.20748e-08 Final line search alpha, max atom move = 1 5.20748e-08 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59556 | 0.59556 | 0.59556 | 0.0 | 79.89 Neigh | 0.073293 | 0.073293 | 0.073293 | 0.0 | 9.83 Comm | 0.021643 | 0.021643 | 0.021643 | 0.0 | 2.90 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.07 Other | | 0.05434 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 Neighbor list builds = 136 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 : 863165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863165 -515.69141 -515.69141 391.35031 750.231 -687.89203 1111.712 -515.69141 0 863200 -515.69576 -515.69576 -177.37348 -22.745032 -294.98589 -214.38953 -515.69576 0 863300 -515.69608 -515.69608 0.038715176 -3.1761539 -2.8301668 6.1224663 -515.69608 0 863400 -515.69609 -515.69609 0.4422563 -1.9279517 -0.40796311 3.6626838 -515.69609 0 863500 -515.69609 -515.69609 -0.065010558 0.19003047 0.1201867 -0.50524884 -515.69609 0 863600 -515.69609 -515.69609 0.023599418 -0.11197033 0.018321312 0.16444728 -515.69609 0 863700 -515.69609 -515.69609 0.050230106 0.05090194 -0.13599191 0.23578028 -515.69609 0 863800 -515.69609 -515.69609 0.0061556677 0.022085246 0.0086908631 -0.012309105 -515.69609 0 863900 -515.69609 -515.69609 -2.6997561e-05 -0.0023227704 0.0028543682 -0.00061259043 -515.69609 0 864000 -515.69609 -515.69609 -2.8790071e-05 -9.7672578e-05 3.7882618e-05 -2.6580253e-05 -515.69609 0 864095 -515.69609 -515.69609 5.1488796e-09 -2.3342983e-08 -4.2981434e-10 3.9219436e-08 -515.69609 0 Loop time of 1.11474 on 1 procs for 930 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 = -515.691405954 -515.696090328 -515.696090328 Force two-norm initial, final = 1.23413 3.66779e-11 Force max component initial, final = 0.876229 3.09076e-11 Final line search alpha, max atom move = 1 3.09076e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89589 | 0.89589 | 0.89589 | 0.0 | 80.37 Neigh | 0.044763 | 0.044763 | 0.044763 | 0.0 | 4.02 Comm | 0.034946 | 0.034946 | 0.034946 | 0.0 | 3.13 Output | 0.01436 | 0.01436 | 0.01436 | 0.0 | 1.29 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.08 Other | | 0.1239 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 864095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864095 -515.59253 -515.59253 641.38393 757.2777 -619.22575 1786.0999 -515.59253 0 864100 -515.59906 -515.59906 -523.72062 -295.54624 -666.23892 -609.37671 -515.59906 0 864200 -515.60187 -515.60187 -2.9672457 0.14264851 -12.892279 3.8478935 -515.60187 0 864300 -515.60188 -515.60188 -2.4073631 -2.2805162 -2.6402706 -2.3013026 -515.60188 0 864400 -515.60188 -515.60188 -0.10405962 -0.093933446 -0.13857757 -0.079667855 -515.60188 0 864500 -515.60188 -515.60188 0.0095387877 0.034283406 -0.031393281 0.025726238 -515.60188 0 864600 -515.60188 -515.60188 0.004426986 0.0021313309 0.0045477526 0.0066018745 -515.60188 0 864700 -515.60188 -515.60188 1.4806078e-06 1.5740613e-06 4.96965e-06 -2.1018878e-06 -515.60188 0 864800 -515.60188 -515.60188 1.4232211e-07 -5.0131422e-08 3.3462886e-07 1.424689e-07 -515.60188 0 864900 -515.60188 -515.60188 -1.6886807e-08 -1.9719003e-08 -1.8438852e-08 -1.2502568e-08 -515.60188 0 864901 -515.60188 -515.60188 1.1183568e-08 3.1886287e-08 -1.0624988e-08 1.2289404e-08 -515.60188 0 Loop time of 0.877489 on 1 procs for 806 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 = -515.592530371 -515.601876485 -515.601876485 Force two-norm initial, final = 1.68117 3.40427e-11 Force max component initial, final = 1.40811 2.51442e-11 Final line search alpha, max atom move = 1 2.51442e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74821 | 0.74821 | 0.74821 | 0.0 | 85.27 Neigh | 0.02601 | 0.02601 | 0.02601 | 0.0 | 2.96 Comm | 0.028006 | 0.028006 | 0.028006 | 0.0 | 3.19 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.09 Other | | 0.07431 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 864901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864901 -515.46155 -515.46155 736.98742 649.02796 -547.10027 2109.0346 -515.46155 0 865000 -515.47345 -515.47345 8.5928798 9.3897839 24.558429 -8.169573 -515.47345 0 865100 -515.47351 -515.47351 -2.5310304 0.03139421 -4.2365056 -3.3879797 -515.47351 0 865200 -515.47351 -515.47351 -0.42669873 -0.82656518 -2.3097047 1.8561737 -515.47351 0 865300 -515.47351 -515.47351 -0.029473054 -0.051214487 -0.034297065 -0.0029076094 -515.47351 0 865400 -515.47351 -515.47351 -0.00040552305 0.00039783848 0.00083192422 -0.0024463319 -515.47351 0 865457 -515.47351 -515.47351 0.0020135116 0.0031540145 0.0018838628 0.0010026574 -515.47351 0 Loop time of 0.724224 on 1 procs for 556 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 = -515.461546602 -515.473508712 -515.473508712 Force two-norm initial, final = 1.88994 3.01238e-06 Force max component initial, final = 1.66331 2.48821e-06 Final line search alpha, max atom move = 1 2.48821e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59826 | 0.59826 | 0.59826 | 0.0 | 82.61 Neigh | 0.048468 | 0.048468 | 0.048468 | 0.0 | 6.69 Comm | 0.022048 | 0.022048 | 0.022048 | 0.0 | 3.04 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.06 Other | | 0.05489 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 865457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865457 -515.30619 -515.30619 763.54826 451.67691 -443.37324 2282.3411 -515.30619 0 865500 -515.31919 -515.31919 15.231537 22.737611 11.410885 11.546114 -515.31919 0 865600 -515.31953 -515.31953 1.008867 1.0043703 1.735475 0.28675576 -515.31953 0 865700 -515.31953 -515.31953 0.040562063 0.23524322 0.012829623 -0.12638666 -515.31953 0 865800 -515.31953 -515.31953 0.0031997151 0.0068185345 0.0034377179 -0.00065710721 -515.31953 0 865880 -515.31953 -515.31953 0.00015072584 0.00032272022 2.9648591e-05 9.9808704e-05 -515.31953 0 Loop time of 0.454928 on 1 procs for 423 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 = -515.306193802 -515.319530758 -515.319530758 Force two-norm initial, final = 1.98178 2.74307e-07 Force max component initial, final = 1.80067 2.54704e-07 Final line search alpha, max atom move = 1 2.54704e-07 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37174 | 0.37174 | 0.37174 | 0.0 | 81.71 Neigh | 0.030123 | 0.030123 | 0.030123 | 0.0 | 6.62 Comm | 0.013975 | 0.013975 | 0.013975 | 0.0 | 3.07 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.09 Other | | 0.03862 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 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 : 865880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865880 -515.13357 -515.13357 735.31741 187.58769 -322.39145 2340.756 -515.13357 0 865900 -515.1467 -515.1467 -21.066907 -44.040046 -59.579882 40.419208 -515.1467 0 866000 -515.14737 -515.14737 -6.7229603 -0.11370068 9.7983309 -29.853511 -515.14737 0 866100 -515.14738 -515.14738 5.4311286 5.7954079 5.5022224 4.9957556 -515.14738 0 866200 -515.14738 -515.14738 -3.3007046 -4.8421913 -5.2020965 0.14217386 -515.14738 0 866300 -515.14738 -515.14738 -2.489212 -2.0292904 -3.9168385 -1.5215072 -515.14738 0 866400 -515.14738 -515.14738 -0.01708477 -0.022224141 -0.0097466721 -0.019283496 -515.14738 0 866500 -515.14738 -515.14738 -2.7338253e-05 2.5519459e-06 -3.615612e-05 -4.8410585e-05 -515.14738 0 866600 -515.14738 -515.14738 1.0389131e-07 4.1144293e-07 -2.241663e-07 1.2439731e-07 -515.14738 0 866682 -515.14738 -515.14738 -8.0750836e-09 -1.2323528e-08 -6.6272801e-09 -5.2744427e-09 -515.14738 0 Loop time of 0.884648 on 1 procs for 802 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 = -515.133573741 -515.147382618 -515.147382618 Force two-norm initial, final = 1.99478 1.51987e-11 Force max component initial, final = 1.84741 9.73023e-12 Final line search alpha, max atom move = 1 9.73023e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7143 | 0.7143 | 0.7143 | 0.0 | 80.74 Neigh | 0.073477 | 0.073477 | 0.073477 | 0.0 | 8.31 Comm | 0.027 | 0.027 | 0.027 | 0.0 | 3.05 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.08 Other | | 0.069 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 158 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866682 -514.95113 -514.95113 643.36775 -157.45649 -217.69704 2305.2568 -514.95113 0 866700 -514.9639 -514.9639 -391.31344 -62.959232 -492.00161 -618.97949 -514.9639 0 866800 -514.96459 -514.96459 -1.841322 -1.0242856 -2.5184031 -1.9812773 -514.96459 0 866900 -514.9646 -514.9646 0.46240669 -0.52928979 0.52456909 1.3919408 -514.9646 0 867000 -514.9646 -514.9646 0.11084643 0.11980803 0.18041006 0.032321185 -514.9646 0 867047 -514.9646 -514.9646 -0.0059385114 -0.0086000998 -0.0065147972 -0.0027006371 -514.9646 0 Loop time of 0.416189 on 1 procs for 365 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 = -514.951131038 -514.964596163 -514.964596163 Force two-norm initial, final = 1.9595 1.67926e-05 Force max component initial, final = 1.81998 6.79294e-06 Final line search alpha, max atom move = 1 6.79294e-06 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32739 | 0.32739 | 0.32739 | 0.0 | 78.66 Neigh | 0.041856 | 0.041856 | 0.041856 | 0.0 | 10.06 Comm | 0.013172 | 0.013172 | 0.013172 | 0.0 | 3.16 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.09 Other | | 0.03329 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 867047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867047 -514.76691 -514.76691 510.77037 -539.48177 -148.47917 2220.272 -514.76691 0 867100 -514.77922 -514.77922 5.7605526 7.0760412 8.346484 1.8591327 -514.77922 0 867200 -514.77944 -514.77944 2.2668216 6.7062137 5.8053751 -5.711124 -514.77944 0 867300 -514.77944 -514.77944 -2.5215239 0.48108482 -3.4733037 -4.5723528 -514.77944 0 867400 -514.77944 -514.77944 0.10174857 2.4581869 -2.6988653 0.54592408 -514.77944 0 867500 -514.77944 -514.77944 -0.15106997 0.038159893 -0.082463657 -0.40890613 -514.77944 0 867600 -514.77944 -514.77944 0.0024873537 0.006699983 -0.0050582559 0.005820334 -514.77944 0 867700 -514.77944 -514.77944 -1.4058949e-05 -6.0287477e-05 6.6470358e-05 -4.8359727e-05 -514.77944 0 867800 -514.77944 -514.77944 -1.7144894e-06 -5.1332225e-06 -5.0096754e-06 4.9994298e-06 -514.77944 0 867851 -514.77944 -514.77944 8.5175746e-08 -1.0319505e-07 4.8016061e-08 3.1070623e-07 -514.77944 0 Loop time of 0.777357 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 = -514.766910109 -514.779444239 -514.779444239 Force two-norm initial, final = 1.92818 2.62859e-10 Force max component initial, final = 1.75338 2.45319e-10 Final line search alpha, max atom move = 1 2.45319e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66183 | 0.66183 | 0.66183 | 0.0 | 85.14 Neigh | 0.024749 | 0.024749 | 0.024749 | 0.0 | 3.18 Comm | 0.02302 | 0.02302 | 0.02302 | 0.0 | 2.96 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.08 Other | | 0.06695 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 867851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867851 -514.59077 -514.59077 440.23172 -768.85334 -89.43898 2178.9875 -514.59077 0 867900 -514.60244 -514.60244 -21.618144 -37.089452 137.70138 -165.46636 -514.60244 0 868000 -514.60272 -514.60272 2.9308082 0.92754299 4.4581055 3.4067762 -514.60272 0 868100 -514.60272 -514.60272 0.081960999 -0.28776544 -0.43493716 0.96858559 -514.60272 0 868200 -514.60272 -514.60272 0.0065868592 0.24889771 -0.039748554 -0.18938857 -514.60272 0 868300 -514.60272 -514.60272 8.7741954e-05 0.0073293284 0.0048860739 -0.011952176 -514.60272 0 868400 -514.60272 -514.60272 -0.00012928836 -0.00021242372 -0.00011908589 -5.6355464e-05 -514.60272 0 868500 -514.60272 -514.60272 -1.2291661e-07 -9.9235403e-07 -4.1233604e-07 1.0359402e-06 -514.60272 0 868600 -514.60272 -514.60272 1.8959539e-07 1.3357945e-07 4.2683475e-07 8.3719646e-09 -514.60272 0 868653 -514.60272 -514.60272 -1.3387717e-08 4.2732973e-08 -8.6028163e-08 3.1320375e-09 -514.60272 0 Loop time of 0.811697 on 1 procs for 802 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 = -514.590772483 -514.602720148 -514.602720148 Force two-norm initial, final = 1.93527 7.64379e-11 Force max component initial, final = 1.72119 6.79636e-11 Final line search alpha, max atom move = 1 6.79636e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68174 | 0.68174 | 0.68174 | 0.0 | 83.99 Neigh | 0.035346 | 0.035346 | 0.035346 | 0.0 | 4.35 Comm | 0.024256 | 0.024256 | 0.024256 | 0.0 | 2.99 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.09 Other | | 0.06948 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 868653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868653 -514.43621 -514.43621 486.46251 -703.24489 -27.093586 2189.726 -514.43621 0 868700 -514.44755 -514.44755 -122.61914 -94.843039 -300.62728 27.612909 -514.44755 0 868800 -514.44789 -514.44789 -0.79949987 -12.050957 8.7080419 0.94441591 -514.44789 0 868900 -514.4479 -514.4479 1.0097842 -0.86876742 1.6248206 2.2732993 -514.4479 0 869000 -514.4479 -514.4479 0.5740278 0.74104226 -0.057054885 1.038096 -514.4479 0 869100 -514.4479 -514.4479 0.1719833 0.098702666 -0.21212005 0.62936728 -514.4479 0 869200 -514.4479 -514.4479 0.014889702 0.043379215 0.029039895 -0.027750004 -514.4479 0 869300 -514.4479 -514.4479 -0.047751621 -0.054613633 -0.042979424 -0.045661807 -514.4479 0 869400 -514.4479 -514.4479 -0.0012538168 -0.0031317285 0.0023840136 -0.0030137355 -514.4479 0 869500 -514.4479 -514.4479 1.6523231e-07 3.2243485e-06 6.4000198e-06 -9.1286714e-06 -514.4479 0 869600 -514.4479 -514.4479 1.482461e-09 -5.0585724e-09 2.2641832e-09 7.2417724e-09 -514.4479 0 869619 -514.4479 -514.4479 1.9054855e-09 -1.3892172e-08 2.6869508e-08 -7.2608793e-09 -514.4479 0 Loop time of 0.955694 on 1 procs for 966 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 = -514.436209349 -514.44789589 -514.44789589 Force two-norm initial, final = 1.91796 2.47899e-11 Force max component initial, final = 1.73012 2.12344e-11 Final line search alpha, max atom move = 1 2.12344e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81628 | 0.81628 | 0.81628 | 0.0 | 85.41 Neigh | 0.027686 | 0.027686 | 0.027686 | 0.0 | 2.90 Comm | 0.027719 | 0.027719 | 0.027719 | 0.0 | 2.90 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.09 Other | | 0.08296 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 869619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869619 -514.31347 -514.31347 485.63075 -518.63457 -8.3546056 1983.8814 -514.31347 0 869700 -514.32304 -514.32304 -6.4327063 -29.239759 -10.547438 20.489078 -514.32304 0 869800 -514.32309 -514.32309 3.8281455 6.3572057 -2.0710251 7.1982558 -514.32309 0 869900 -514.32309 -514.32309 0.10463512 0.51056585 0.25668439 -0.45334488 -514.32309 0 870000 -514.32309 -514.32309 0.020881661 0.11358197 0.0042356646 -0.055172647 -514.32309 0 870100 -514.32309 -514.32309 5.5583235e-05 0.0019589618 -0.0035605947 0.0017683826 -514.32309 0 870200 -514.32309 -514.32309 -3.5068999e-05 -8.0329851e-05 6.4410272e-05 -8.9287418e-05 -514.32309 0 870300 -514.32309 -514.32309 5.488612e-06 4.6924698e-06 2.195489e-06 9.5778772e-06 -514.32309 0 870400 -514.32309 -514.32309 -2.9332835e-07 5.6220455e-08 -2.4727685e-07 -6.8892866e-07 -514.32309 0 870406 -514.32309 -514.32309 -2.8094655e-07 -2.9196426e-07 -2.2812934e-07 -3.2274603e-07 -514.32309 0 Loop time of 0.802664 on 1 procs for 787 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 = -514.313474913 -514.323090285 -514.323090285 Force two-norm initial, final = 1.71179 3.89012e-10 Force max component initial, final = 1.56801 2.55067e-10 Final line search alpha, max atom move = 1 2.55067e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67856 | 0.67856 | 0.67856 | 0.0 | 84.54 Neigh | 0.031366 | 0.031366 | 0.031366 | 0.0 | 3.91 Comm | 0.023403 | 0.023403 | 0.023403 | 0.0 | 2.92 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.09 Other | | 0.06844 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 870406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870406 -514.33938 -514.33938 -110.71934 -24.04796 -54.960977 -253.14907 -514.33938 0 870500 -514.33954 -514.33954 1.7502474 3.1659136 0.23340247 1.851426 -514.33954 0 870600 -514.33954 -514.33954 1.1095822 1.6946666 0.41117185 1.222908 -514.33954 0 870700 -514.33954 -514.33954 1.9838067 -0.26350376 3.2093301 3.0055937 -514.33954 0 870800 -514.33954 -514.33954 -0.50612836 -0.3200025 -0.76407071 -0.43431186 -514.33954 0 870900 -514.33954 -514.33954 -0.012888074 -0.020132386 0.0040288761 -0.022560713 -514.33954 0 871000 -514.33954 -514.33954 -0.027747073 -0.042928905 -0.017948718 -0.022363596 -514.33954 0 871100 -514.33954 -514.33954 -4.5414187e-05 1.5082428e-05 -7.697914e-05 -7.4345848e-05 -514.33954 0 871200 -514.33954 -514.33954 -2.0428507e-07 3.6960159e-08 6.5675405e-07 -1.3065694e-06 -514.33954 0 871250 -514.33954 -514.33954 -1.1146414e-07 -3.0267528e-08 -1.7791022e-07 -1.2621467e-07 -514.33954 0 Loop time of 0.80651 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 = -514.339382855 -514.339539135 -514.339539135 Force two-norm initial, final = 0.216033 1.80061e-10 Force max component initial, final = 0.20015 1.40656e-10 Final line search alpha, max atom move = 1 1.40656e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70578 | 0.70578 | 0.70578 | 0.0 | 87.51 Neigh | 0.0072131 | 0.0072131 | 0.0072131 | 0.0 | 0.89 Comm | 0.022682 | 0.022682 | 0.022682 | 0.0 | 2.81 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.09 Other | | 0.06996 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 871250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871250 -514.23442 -514.23442 370.80972 -370.44275 -46.383488 1529.2554 -514.23442 0 871300 -514.24037 -514.24037 -93.402263 -41.372325 -155.36002 -83.474444 -514.24037 0 871400 -514.24048 -514.24048 13.446402 3.1651745 33.215255 3.9587763 -514.24048 0 871500 -514.24049 -514.24049 -1.2121444 -1.8233566 -0.52816529 -1.2849113 -514.24049 0 871600 -514.24049 -514.24049 -0.065939235 -0.13986008 -0.3924188 0.33446117 -514.24049 0 871700 -514.24049 -514.24049 -0.011808883 -0.016260715 -0.0093564416 -0.0098094924 -514.24049 0 871800 -514.24049 -514.24049 -0.00068123284 -7.1068872e-05 -0.0024332235 0.00046059383 -514.24049 0 871900 -514.24049 -514.24049 -1.1107526e-06 -2.2428961e-06 2.2396606e-06 -3.3290224e-06 -514.24049 0 872000 -514.24049 -514.24049 3.8131818e-09 -7.3398273e-09 2.7984634e-08 -9.2052617e-09 -514.24049 0 Loop time of 0.758336 on 1 procs for 750 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 = -514.234424042 -514.240487807 -514.240487807 Force two-norm initial, final = 1.32034 3.44694e-11 Force max component initial, final = 1.20901 2.21287e-11 Final line search alpha, max atom move = 1 2.21287e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62698 | 0.62698 | 0.62698 | 0.0 | 82.68 Neigh | 0.045562 | 0.045562 | 0.045562 | 0.0 | 6.01 Comm | 0.022897 | 0.022897 | 0.022897 | 0.0 | 3.02 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.08 Other | | 0.06213 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 872000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872000 -514.15896 -514.15896 241.35379 -245.09084 -55.254202 1024.4064 -514.15896 0 872100 -514.16211 -514.16211 -0.41733447 -1.1388708 6.1166077 -6.2297404 -514.16211 0 872200 -514.16212 -514.16212 -8.3326311 -2.8192419 -5.8215645 -16.357087 -514.16212 0 872300 -514.16212 -514.16212 0.03364365 -0.0713303 0.024406027 0.14785522 -514.16212 0 872400 -514.16212 -514.16212 -0.034712748 0.031752478 0.022697505 -0.15858823 -514.16212 0 872500 -514.16212 -514.16212 3.9955029e-08 2.3495374e-06 9.2848665e-06 -1.1514539e-05 -514.16212 0 872552 -514.16212 -514.16212 3.2946504e-07 -3.5072853e-07 1.3893428e-06 -5.0219119e-08 -514.16212 0 Loop time of 0.552819 on 1 procs for 552 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 = -514.158963072 -514.162122794 -514.162122794 Force two-norm initial, final = 0.897359 1.37841e-08 Force max component initial, final = 0.810083 4.40735e-09 Final line search alpha, max atom move = 1 4.40735e-09 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45725 | 0.45725 | 0.45725 | 0.0 | 82.71 Neigh | 0.032332 | 0.032332 | 0.032332 | 0.0 | 5.85 Comm | 0.016859 | 0.016859 | 0.016859 | 0.0 | 3.05 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.09 Other | | 0.04579 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 872552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872552 -514.09897 -514.09897 180.54429 -85.439015 -18.660022 645.7319 -514.09897 0 872600 -514.10049 -514.10049 7.7153189 9.9200237 4.6622036 8.5637295 -514.10049 0 872700 -514.10051 -514.10051 -1.1502662 -1.1633222 -0.8145709 -1.4729056 -514.10051 0 872800 -514.10051 -514.10051 -1.1016985 -1.0182072 -0.50270114 -1.7841873 -514.10051 0 872900 -514.10051 -514.10051 -0.34686106 -0.27079264 -0.19447843 -0.57531212 -514.10051 0 873000 -514.10051 -514.10051 -0.073002338 -0.10631029 0.040808276 -0.153505 -514.10051 0 873100 -514.10051 -514.10051 -0.0023596725 -0.0029832892 -0.0097305143 0.005634786 -514.10051 0 873200 -514.10051 -514.10051 3.166028e-05 -4.1696615e-05 -1.82342e-05 0.00015491165 -514.10051 0 873300 -514.10051 -514.10051 -2.0473463e-05 2.9084123e-05 -6.6621328e-05 -2.3883183e-05 -514.10051 0 873400 -514.10051 -514.10051 -5.3232951e-09 -6.7057778e-09 -6.7715558e-10 -8.586952e-09 -514.10051 0 Loop time of 0.854634 on 1 procs for 848 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 = -514.098967409 -514.100507779 -514.100507779 Force two-norm initial, final = 0.56946 1.14268e-11 Force max component initial, final = 0.510715 6.79159e-12 Final line search alpha, max atom move = 1 6.79159e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73492 | 0.73492 | 0.73492 | 0.0 | 85.99 Neigh | 0.019925 | 0.019925 | 0.019925 | 0.0 | 2.33 Comm | 0.024612 | 0.024612 | 0.024612 | 0.0 | 2.88 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.09 Other | | 0.07423 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 873400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873400 -514.05596 -514.05596 191.63933 95.842648 35.642481 443.43286 -514.05596 0 873500 -514.05675 -514.05675 0.18753336 1.5142458 -1.9842042 1.0325584 -514.05675 0 873600 -514.05675 -514.05675 0.14921944 0.093403069 0.44071558 -0.086460321 -514.05675 0 873700 -514.05675 -514.05675 0.11459155 0.066329027 0.11854385 0.15890177 -514.05675 0 873800 -514.05675 -514.05675 0.0045827288 0.0096406285 0.0011996442 0.0029079138 -514.05675 0 873900 -514.05675 -514.05675 -6.1788574e-05 -1.4022856e-05 -3.6856226e-05 -0.00013448664 -514.05675 0 873975 -514.05675 -514.05675 3.5044731e-08 -9.0437113e-07 -5.2546394e-07 1.5349693e-06 -514.05675 0 Loop time of 0.587877 on 1 procs for 575 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 = -514.055961727 -514.056752373 -514.056752373 Force two-norm initial, final = 0.400106 1.5484e-09 Force max component initial, final = 0.350756 1.21424e-09 Final line search alpha, max atom move = 1 1.21424e-09 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50173 | 0.50173 | 0.50173 | 0.0 | 85.35 Neigh | 0.017122 | 0.017122 | 0.017122 | 0.0 | 2.91 Comm | 0.017182 | 0.017182 | 0.017182 | 0.0 | 2.92 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.09 Other | | 0.05122 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 873975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873975 -514.0335 -514.0335 136.29114 124.34239 36.887397 247.64363 -514.0335 0 874000 -514.03375 -514.03375 -7.6773301 13.066947 -26.591523 -9.5074143 -514.03375 0 874100 -514.03376 -514.03376 -0.056922417 -0.13435493 0.017006255 -0.05341858 -514.03376 0 874200 -514.03376 -514.03376 -0.039883693 -0.090528569 -0.090480481 0.061357971 -514.03376 0 874300 -514.03376 -514.03376 -0.18986194 0.045547523 -0.34374356 -0.27138979 -514.03376 0 874400 -514.03376 -514.03376 0.00030673244 5.1476471e-05 0.0010695783 -0.00020085742 -514.03376 0 874500 -514.03376 -514.03376 1.7833393e-07 -1.569406e-06 1.7603666e-06 3.4404119e-07 -514.03376 0 874546 -514.03376 -514.03376 -3.6702443e-08 9.9191594e-08 6.1151048e-08 -2.7044997e-07 -514.03376 0 Loop time of 0.58593 on 1 procs for 571 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 = -514.033495466 -514.033762533 -514.033762533 Force two-norm initial, final = 0.243152 2.4005e-10 Force max component initial, final = 0.19591 2.13965e-10 Final line search alpha, max atom move = 1 2.13965e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50876 | 0.50876 | 0.50876 | 0.0 | 86.83 Neigh | 0.0079851 | 0.0079851 | 0.0079851 | 0.0 | 1.36 Comm | 0.016587 | 0.016587 | 0.016587 | 0.0 | 2.83 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.09 Other | | 0.05197 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 Neighbor list builds = 20 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 : 874546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874546 -514.03338 -514.03338 11.575051 14.356822 -5.1290915 25.497422 -514.03338 0 874600 -514.03342 -514.03342 0.080894035 0.15074897 0.066143502 0.025789636 -514.03342 0 874700 -514.03342 -514.03342 0.10677321 -0.18399533 0.45247583 0.051839133 -514.03342 0 874800 -514.03342 -514.03342 0.0058788267 -0.0069637001 0.0029713137 0.021628867 -514.03342 0 874835 -514.03342 -514.03342 -0.010974613 0.015303545 -0.012488038 -0.035739346 -514.03342 0 Loop time of 0.288503 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 = -514.033376988 -514.033422322 -514.033422322 Force two-norm initial, final = 0.0512831 3.80842e-05 Force max component initial, final = 0.0201726 2.82757e-05 Final line search alpha, max atom move = 1 2.82757e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25065 | 0.25065 | 0.25065 | 0.0 | 86.88 Neigh | 0.0040357 | 0.0040357 | 0.0040357 | 0.0 | 1.40 Comm | 0.0082521 | 0.0082521 | 0.0082521 | 0.0 | 2.86 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.09 Other | | 0.02523 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 874835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874835 -514.05554 -514.05554 -120.04441 -109.13908 -43.448225 -207.54593 -514.05554 0 874900 -514.05579 -514.05579 -6.1175642 -10.442174 -4.5572702 -3.3532484 -514.05579 0 875000 -514.05579 -514.05579 0.48975662 0.50579274 -0.15735925 1.1208364 -514.05579 0 875100 -514.05579 -514.05579 -0.31032867 0.058786437 -0.26685426 -0.7229182 -514.05579 0 875200 -514.05579 -514.05579 -0.20021665 -0.038017878 -0.042953759 -0.51967832 -514.05579 0 875300 -514.05579 -514.05579 0.0016097248 -0.0036759575 0.0058456658 0.002659466 -514.05579 0 875385 -514.05579 -514.05579 -4.1386735e-07 5.3439258e-06 4.918864e-06 -1.1504392e-05 -514.05579 0 Loop time of 0.554232 on 1 procs for 550 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 = -514.055536417 -514.05579483 -514.05579483 Force two-norm initial, final = 0.213192 2.25334e-08 Force max component initial, final = 0.164204 9.10138e-09 Final line search alpha, max atom move = 1 9.10138e-09 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4791 | 0.4791 | 0.4791 | 0.0 | 86.44 Neigh | 0.011212 | 0.011212 | 0.011212 | 0.0 | 2.02 Comm | 0.015709 | 0.015709 | 0.015709 | 0.0 | 2.83 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.09 Other | | 0.04763 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 875385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875385 -514.09853 -514.09853 -202.64596 -122.35685 -38.355953 -447.22509 -514.09853 0 875400 -514.0993 -514.0993 -9.9734574 4.2440478 -69.959377 35.794957 -514.0993 0 875500 -514.09935 -514.09935 -1.4229768 -0.16307662 -1.0942551 -3.0115987 -514.09935 0 875600 -514.09935 -514.09935 -1.1712034 0.027492965 -0.02394855 -3.5171546 -514.09935 0 875700 -514.09935 -514.09935 0.13736486 -0.24031118 -0.14962466 0.80203042 -514.09935 0 875800 -514.09935 -514.09935 -0.00018932989 0.017073716 0.16779765 -0.18543935 -514.09935 0 875900 -514.09935 -514.09935 0.00074926167 0.020342163 -0.0089666579 -0.0091277196 -514.09935 0 876000 -514.09935 -514.09935 0.0016609482 -0.00040879974 0.0050310816 0.00036056267 -514.09935 0 876100 -514.09935 -514.09935 -0.00047417707 -0.00065588708 -0.00078622967 1.9585545e-05 -514.09935 0 876170 -514.09935 -514.09935 -7.9297026e-08 2.3739741e-07 2.618322e-07 -7.3712068e-07 -514.09935 0 Loop time of 0.809469 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 = -514.098528047 -514.099349253 -514.099349253 Force two-norm initial, final = 0.405866 6.92239e-10 Force max component initial, final = 0.353802 5.831e-10 Final line search alpha, max atom move = 1 5.831e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69252 | 0.69252 | 0.69252 | 0.0 | 85.55 Neigh | 0.02223 | 0.02223 | 0.02223 | 0.0 | 2.75 Comm | 0.023406 | 0.023406 | 0.023406 | 0.0 | 2.89 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.09 Other | | 0.0704 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 876170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876170 -514.1595 -514.1595 -205.64104 29.488798 23.394579 -669.80651 -514.1595 0 876200 -514.16105 -514.16105 22.030665 -7.1712662 21.428124 51.835135 -514.16105 0 876300 -514.16111 -514.16111 -1.899017 -3.2755466 1.1762412 -3.5977456 -514.16111 0 876400 -514.16111 -514.16111 -1.277868 1.3379356 -4.4946511 -0.67688855 -514.16111 0 876500 -514.16111 -514.16111 -0.77658051 0.36087224 -0.06627135 -2.6243424 -514.16111 0 876600 -514.16111 -514.16111 0.016745431 -0.10014935 0.0076165555 0.14276909 -514.16111 0 876648 -514.16111 -514.16111 0.001134187 0.0096669083 -0.016526597 0.01026225 -514.16111 0 Loop time of 0.48767 on 1 procs for 478 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 = -514.159496086 -514.161113149 -514.161113149 Force two-norm initial, final = 0.579665 1.93225e-05 Force max component initial, final = 0.529818 1.30709e-05 Final line search alpha, max atom move = 1 1.30709e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40572 | 0.40572 | 0.40572 | 0.0 | 83.20 Neigh | 0.026796 | 0.026796 | 0.026796 | 0.0 | 5.49 Comm | 0.014519 | 0.014519 | 0.014519 | 0.0 | 2.98 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.13 Other | | 0.0399 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 876648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876648 -514.23628 -514.23628 -220.91844 221.30797 72.707365 -956.77067 -514.23628 0 876700 -514.23922 -514.23922 5.6215642 6.9911633 21.16048 -11.286951 -514.23922 0 876800 -514.23933 -514.23933 -3.2848643 2.4496661 -6.7451811 -5.5590779 -514.23933 0 876900 -514.23933 -514.23933 -1.7718861 -0.20360618 -1.9173049 -3.1947472 -514.23933 0 877000 -514.23933 -514.23933 -0.74860233 -3.4385384 -0.14891388 1.3416453 -514.23933 0 877100 -514.23933 -514.23933 0.072966309 0.067988774 0.082754074 0.06815608 -514.23933 0 877200 -514.23933 -514.23933 0.039759803 0.045540803 -0.0066175936 0.080356198 -514.23933 0 877300 -514.23933 -514.23933 0.12017423 -0.055505643 0.097166166 0.31886216 -514.23933 0 877358 -514.23933 -514.23933 -0.03909437 -0.010717725 -0.096233676 -0.010331709 -514.23933 0 Loop time of 0.726397 on 1 procs for 710 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 = -514.236277673 -514.239334811 -514.239334811 Force two-norm initial, final = 0.835922 9.73785e-05 Force max component initial, final = 0.7567 7.60987e-05 Final line search alpha, max atom move = 1 7.60987e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60472 | 0.60472 | 0.60472 | 0.0 | 83.25 Neigh | 0.039437 | 0.039437 | 0.039437 | 0.0 | 5.43 Comm | 0.02156 | 0.02156 | 0.02156 | 0.0 | 2.97 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.10 Other | | 0.05985 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 877358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877358 -514.3317 -514.3317 -299.63154 381.83683 72.244645 -1352.9761 -514.3317 0 877400 -514.33698 -514.33698 -11.429295 -96.391477 -53.388372 115.49196 -514.33698 0 877500 -514.33729 -514.33729 -0.089227919 28.536838 -32.687303 3.882781 -514.33729 0 877600 -514.33734 -514.33734 0.94605213 -4.0649941 21.110165 -14.207014 -514.33734 0 877700 -514.33734 -514.33734 0.86485676 -3.5219789 -0.15245957 6.2690088 -514.33734 0 877800 -514.33734 -514.33734 -0.015872424 0.014931433 -0.029295765 -0.03325294 -514.33734 0 877900 -514.33734 -514.33734 -0.0011949573 -0.001562221 -0.0024872335 0.00046458256 -514.33734 0 878000 -514.33734 -514.33734 -0.0002581275 -0.00035086428 -0.0003617796 -6.1738605e-05 -514.33734 0 878100 -514.33734 -514.33734 -8.6974371e-06 -4.6143567e-06 -1.2202969e-05 -9.2749851e-06 -514.33734 0 878172 -514.33734 -514.33734 -6.2612721e-08 -5.5458553e-08 -5.5577539e-08 -7.6802072e-08 -514.33734 0 Loop time of 0.909736 on 1 procs for 814 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 = -514.331698878 -514.337341464 -514.337341464 Force two-norm initial, final = 1.1799 9.18333e-11 Force max component initial, final = 1.06987 6.07363e-11 Final line search alpha, max atom move = 1 6.07363e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74013 | 0.74013 | 0.74013 | 0.0 | 81.36 Neigh | 0.064246 | 0.064246 | 0.064246 | 0.0 | 7.06 Comm | 0.028027 | 0.028027 | 0.028027 | 0.0 | 3.08 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.09 Other | | 0.07635 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 131 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878172 -514.4527 -514.4527 -386.07096 545.32136 42.941771 -1746.476 -514.4527 0 878200 -514.46102 -514.46102 -20.370251 68.000682 -46.501467 -82.609967 -514.46102 0 878300 -514.46152 -514.46152 -21.204199 -44.642113 -1.3487455 -17.621737 -514.46152 0 878400 -514.46154 -514.46154 -1.3233315 -0.51045614 1.3318198 -4.7913582 -514.46154 0 878500 -514.46155 -514.46155 0.1024016 -0.24673294 -0.70063203 1.2545698 -514.46155 0 878600 -514.46155 -514.46155 -0.00017702795 0.00096339475 -0.00057778494 -0.00091669367 -514.46155 0 878700 -514.46155 -514.46155 -6.5907026e-05 0.00044401128 -0.0010584282 0.00041669588 -514.46155 0 878800 -514.46155 -514.46155 -2.4378725e-06 -3.739335e-06 -2.5420117e-06 -1.0322709e-06 -514.46155 0 878895 -514.46155 -514.46155 -1.9082201e-07 -6.3742107e-07 -9.3852267e-07 1.0034777e-06 -514.46155 0 Loop time of 0.75806 on 1 procs for 723 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 = -514.452697828 -514.461546217 -514.461546217 Force two-norm initial, final = 1.52303 1.20122e-09 Force max component initial, final = 1.38068 7.93393e-10 Final line search alpha, max atom move = 1 7.93393e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61785 | 0.61785 | 0.61785 | 0.0 | 81.50 Neigh | 0.054748 | 0.054748 | 0.054748 | 0.0 | 7.22 Comm | 0.023306 | 0.023306 | 0.023306 | 0.0 | 3.07 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.08 Other | | 0.06137 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 118 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 : 878895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878895 -514.60486 -514.60486 -458.14168 666.92741 26.305447 -2067.6579 -514.60486 0 878900 -514.61316 -514.61316 222.39399 670.45297 536.33018 -539.60117 -514.61316 0 879000 -514.61634 -514.61634 -61.971514 -72.999432 -51.565816 -61.349293 -514.61634 0 879100 -514.61647 -514.61647 9.2026697 9.8343223 9.3923543 8.3813326 -514.61647 0 879200 -514.61648 -514.61648 -1.5326504 -6.0566235 -5.8568996 7.3155719 -514.61648 0 879300 -514.61648 -514.61648 4.1712685 4.5567945 3.2849791 4.6720319 -514.61648 0 879400 -514.61648 -514.61648 0.32516564 0.74755546 -0.13539765 0.36333911 -514.61648 0 879500 -514.61648 -514.61648 0.11964853 0.13610074 0.21920904 0.0036358195 -514.61648 0 879600 -514.61648 -514.61648 -0.00010928167 -0.0067585547 -0.00036579745 0.0067965072 -514.61648 0 879700 -514.61648 -514.61648 -0.00064718968 -0.00024892291 -0.00072519853 -0.00096744761 -514.61648 0 879800 -514.61648 -514.61648 -4.5831149e-05 -4.7339166e-05 -4.660827e-05 -4.3546011e-05 -514.61648 0 879809 -514.61648 -514.61648 2.6601287e-06 3.2134957e-05 5.8291527e-05 -8.2446099e-05 -514.61648 0 Loop time of 1.05248 on 1 procs for 914 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 = -514.604860279 -514.616482027 -514.616482027 Force two-norm initial, final = 1.80155 8.40436e-08 Force max component initial, final = 1.63403 6.51669e-08 Final line search alpha, max atom move = 1 6.51669e-08 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80618 | 0.80618 | 0.80618 | 0.0 | 76.60 Neigh | 0.12943 | 0.12943 | 0.12943 | 0.0 | 12.30 Comm | 0.034437 | 0.034437 | 0.034437 | 0.0 | 3.27 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.08 Other | | 0.08136 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 268 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879809 -514.78547 -514.78547 -489.3146 673.64174 70.506108 -2212.0917 -514.78547 0 879900 -514.79832 -514.79832 -0.45817826 9.9845991 -4.9100822 -6.4490517 -514.79832 0 880000 -514.79842 -514.79842 -6.1338055 -8.3652186 -5.633746 -4.4024519 -514.79842 0 880100 -514.79842 -514.79842 0.79418663 -0.37461369 2.0564881 0.70068548 -514.79842 0 880200 -514.79842 -514.79842 0.35357312 0.50091412 0.32435486 0.23545038 -514.79842 0 880300 -514.79842 -514.79842 -0.003815566 -0.0021758249 -0.0063657416 -0.0029051314 -514.79842 0 880400 -514.79842 -514.79842 -9.739529e-05 -0.00010441269 -6.220363e-05 -0.00012556955 -514.79842 0 880500 -514.79842 -514.79842 -5.4548423e-07 -6.3902219e-07 -3.6586154e-07 -6.3156895e-07 -514.79842 0 880566 -514.79842 -514.79842 6.4619371e-09 1.4886223e-08 4.9781312e-09 -4.7854231e-10 -514.79842 0 Loop time of 0.84101 on 1 procs for 757 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 = -514.785468306 -514.798422772 -514.798422772 Force two-norm initial, final = 1.92044 1.91901e-11 Force max component initial, final = 1.74753 1.17522e-11 Final line search alpha, max atom move = 1 1.17522e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68475 | 0.68475 | 0.68475 | 0.0 | 81.42 Neigh | 0.060064 | 0.060064 | 0.060064 | 0.0 | 7.14 Comm | 0.025893 | 0.025893 | 0.025893 | 0.0 | 3.08 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.08 Other | | 0.06947 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 125 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 : 880566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880566 -514.98391 -514.98391 -528.95192 502.25178 153.48377 -2242.5913 -514.98391 0 880600 -514.99656 -514.99656 61.136304 -45.730791 107.37906 121.76064 -514.99656 0 880700 -514.99729 -514.99729 -2.1743216 -4.8153169 -3.2222778 1.5146298 -514.99729 0 880800 -514.99731 -514.99731 -1.2745575 1.2316499 -4.05213 -1.0031925 -514.99731 0 880900 -514.99731 -514.99731 1.8778391 -1.2205412 1.3261984 5.5278602 -514.99731 0 881000 -514.99731 -514.99731 0.81050763 0.54375486 1.2887465 0.59902159 -514.99731 0 881100 -514.99731 -514.99731 -0.19260773 -0.29912491 -0.15071018 -0.12798811 -514.99731 0 881200 -514.99731 -514.99731 -0.0088121375 -0.0066986281 0.025299608 -0.045037392 -514.99731 0 Loop time of 0.701445 on 1 procs for 634 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 = -514.983912423 -514.997312318 -514.997312318 Force two-norm initial, final = 1.92064 4.7614e-05 Force max component initial, final = 1.77102 3.55756e-05 Final line search alpha, max atom move = 1 3.55756e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56718 | 0.56718 | 0.56718 | 0.0 | 80.86 Neigh | 0.054348 | 0.054348 | 0.054348 | 0.0 | 7.75 Comm | 0.021954 | 0.021954 | 0.021954 | 0.0 | 3.13 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.09 Other | | 0.05723 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 Neighbor list builds = 113 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 : 881200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881200 -515.18814 -515.18814 -566.79728 233.04433 251.17773 -2184.6139 -515.18814 0 881300 -515.20137 -515.20137 42.419661 78.664324 63.453496 -14.858836 -515.20137 0 881400 -515.20141 -515.20141 12.808861 17.99016 19.198216 1.2382073 -515.20141 0 881500 -515.20142 -515.20142 8.8471472 13.505178 14.049972 -1.0137085 -515.20142 0 881600 -515.20143 -515.20143 0.62964873 0.12510523 0.5876191 1.1762219 -515.20143 0 881700 -515.20143 -515.20143 -0.58264302 -1.2458072 -0.17777425 -0.32434761 -515.20143 0 881800 -515.20143 -515.20143 0.037963229 0.22329626 -0.019970599 -0.089435972 -515.20143 0 881826 -515.20143 -515.20143 -0.010201047 0.0087155912 -0.046674167 0.007355434 -515.20143 0 Loop time of 0.966375 on 1 procs for 626 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 = -515.188141144 -515.201429574 -515.201429574 Force two-norm initial, final = 1.8558 4.87336e-05 Force max component initial, final = 1.72471 3.68367e-05 Final line search alpha, max atom move = 1 3.68367e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64004 | 0.64004 | 0.64004 | 0.0 | 66.23 Neigh | 0.23409 | 0.23409 | 0.23409 | 0.0 | 24.22 Comm | 0.034532 | 0.034532 | 0.034532 | 0.0 | 3.57 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.06 Other | | 0.05702 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 483 Dangerous builds = 405 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881826 -515.38655 -515.38655 -574.04915 -23.337734 354.78244 -2053.5921 -515.38655 0 881900 -515.39901 -515.39901 1.392578 -40.108748 21.871352 22.415131 -515.39901 0 882000 -515.39908 -515.39908 -3.8829112 -1.3413803 -4.0786503 -6.228703 -515.39908 0 882100 -515.39908 -515.39908 1.0073724 1.781529 1.4690748 -0.22848638 -515.39908 0 882200 -515.39908 -515.39908 0.42462476 -1.3602154 1.6147334 1.0193562 -515.39908 0 882300 -515.39908 -515.39908 0.00053337282 0.017332668 0.019019596 -0.034752145 -515.39908 0 882387 -515.39908 -515.39908 -0.00062889738 -0.00038302956 0.00055036629 -0.0020540289 -515.39908 0 Loop time of 0.624738 on 1 procs for 561 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 = -515.386554689 -515.399077929 -515.399077929 Force two-norm initial, final = 1.7568 1.70921e-06 Force max component initial, final = 1.62081 1.6215e-06 Final line search alpha, max atom move = 1 1.6215e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51806 | 0.51806 | 0.51806 | 0.0 | 82.92 Neigh | 0.036443 | 0.036443 | 0.036443 | 0.0 | 5.83 Comm | 0.01835 | 0.01835 | 0.01835 | 0.0 | 2.94 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.08 Other | | 0.05128 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 882387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882387 -515.56773 -515.56773 -533.8338 -220.67471 450.59844 -1831.4251 -515.56773 0 882400 -515.57764 -515.57764 238.45115 394.29441 -66.313436 387.37247 -515.57764 0 882500 -515.5786 -515.5786 7.5895413 5.1035851 10.481498 7.1835411 -515.5786 0 882600 -515.57862 -515.57862 -0.12176222 -0.041819273 -0.28655209 -0.03691531 -515.57862 0 882700 -515.57862 -515.57862 -0.024253898 -0.064598256 -0.019593504 0.011430064 -515.57862 0 882800 -515.57862 -515.57862 -0.0063971733 -0.0060561902 -0.0068654086 -0.0062699212 -515.57862 0 882888 -515.57862 -515.57862 -5.4719164e-07 5.1586078e-07 -1.1055908e-06 -1.0518449e-06 -515.57862 0 Loop time of 0.556654 on 1 procs for 501 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 = -515.567725239 -515.578621942 -515.578621942 Force two-norm initial, final = 1.60476 1.76002e-09 Force max component initial, final = 1.44509 8.72016e-10 Final line search alpha, max atom move = 1 8.72016e-10 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45291 | 0.45291 | 0.45291 | 0.0 | 81.36 Neigh | 0.040885 | 0.040885 | 0.040885 | 0.0 | 7.34 Comm | 0.016959 | 0.016959 | 0.016959 | 0.0 | 3.05 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.09 Other | | 0.04528 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 882888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882888 -515.71903 -515.71903 -438.0578 -351.58377 527.99702 -1490.5866 -515.71903 0 882900 -515.72661 -515.72661 159.27951 122.98226 56.474515 298.38175 -515.72661 0 883000 -515.72736 -515.72736 -3.5330003 -8.3990138 -3.9801428 1.7801556 -515.72736 0 883100 -515.72737 -515.72737 -1.3398654 0.92171065 -1.5361978 -3.405109 -515.72737 0 883200 -515.72737 -515.72737 -0.10451173 0.58155495 0.13910087 -1.034191 -515.72737 0 883300 -515.72737 -515.72737 -0.041109251 -0.017069018 -0.052352023 -0.053906711 -515.72737 0 883400 -515.72737 -515.72737 -0.0021574211 -0.0033515907 -0.00094335978 -0.0021773129 -515.72737 0 883500 -515.72737 -515.72737 -7.3973533e-06 -7.9150033e-06 -1.584516e-05 1.5681039e-06 -515.72737 0 883600 -515.72737 -515.72737 -2.2108459e-08 -7.6040047e-07 6.1738349e-07 7.6691603e-08 -515.72737 0 883699 -515.72737 -515.72737 2.8618354e-08 5.5926989e-08 1.2385911e-08 1.7542161e-08 -515.72737 0 Loop time of 0.83851 on 1 procs for 811 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 = -515.719030419 -515.727369684 -515.727369684 Force two-norm initial, final = 1.37139 5.45462e-11 Force max component initial, final = 1.17588 4.41134e-11 Final line search alpha, max atom move = 1 4.41134e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70553 | 0.70553 | 0.70553 | 0.0 | 84.14 Neigh | 0.038361 | 0.038361 | 0.038361 | 0.0 | 4.57 Comm | 0.024373 | 0.024373 | 0.024373 | 0.0 | 2.91 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.09 Other | | 0.06932 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20142 ave 20142 max 20142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20142 Ave neighs/atom = 173.638 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 : 883699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883699 -515.82782 -515.82782 -300.91565 -406.97406 582.45975 -1078.2326 -515.82782 0 883700 -515.8281 -515.8281 354.83851 230.11973 479.08464 355.31115 -515.8281 0 883800 -515.83298 -515.83298 -40.529456 -52.723379 -39.584978 -29.280013 -515.83298 0 883900 -515.833 -515.833 10.240388 14.822321 14.89884 1.0000022 -515.833 0 884000 -515.83301 -515.83301 0.36469636 -1.1408318 -1.2377241 3.4726449 -515.83301 0 884100 -515.83301 -515.83301 -0.10074358 -0.055451755 -0.17523009 -0.071548895 -515.83301 0 884200 -515.83301 -515.83301 0.013935056 -0.020118921 0.043237537 0.018686551 -515.83301 0 884300 -515.83301 -515.83301 -0.0028718969 -0.0016435428 -0.0036230252 -0.0033491228 -515.83301 0 884400 -515.83301 -515.83301 -3.1321992e-05 -3.8163853e-05 -2.8655411e-05 -2.7146711e-05 -515.83301 0 884463 -515.83301 -515.83301 5.2969563e-09 7.531053e-08 -1.0141583e-07 4.1996166e-08 -515.83301 0 Loop time of 0.863387 on 1 procs for 764 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 = -515.827818193 -515.833009656 -515.833009656 Force two-norm initial, final = 1.08916 2.49205e-10 Force max component initial, final = 0.850437 7.99588e-11 Final line search alpha, max atom move = 1 7.99588e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68241 | 0.68241 | 0.68241 | 0.0 | 79.04 Neigh | 0.084143 | 0.084143 | 0.084143 | 0.0 | 9.75 Comm | 0.027196 | 0.027196 | 0.027196 | 0.0 | 3.15 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.08 Other | | 0.06876 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20138 ave 20138 max 20138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20138 Ave neighs/atom = 173.603 Neighbor list builds = 176 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884463 -515.88473 -515.88473 -60.357382 -388.8654 655.91055 -448.11729 -515.88473 0 884500 -515.88646 -515.88646 -71.437701 -68.592526 -61.888852 -83.831725 -515.88646 0 884600 -515.88654 -515.88654 -15.148673 -2.4699604 -2.776698 -40.199361 -515.88654 0 884700 -515.88655 -515.88655 -7.9963323 -1.6522338 -2.0312674 -20.305496 -515.88655 0 884800 -515.88656 -515.88656 -3.1446653 -0.1183727 -0.18601226 -9.1296109 -515.88656 0 884900 -515.88656 -515.88656 0.042756966 0.080187333 0.40164026 -0.3535567 -515.88656 0 885000 -515.88656 -515.88656 0.0029934811 0.020193295 0.0040633287 -0.015276181 -515.88656 0 885100 -515.88656 -515.88656 0.00036048129 4.6150591e-05 0.00031771421 0.00071757908 -515.88656 0 885200 -515.88656 -515.88656 2.3360977e-05 2.0811625e-05 2.4255853e-05 2.5015453e-05 -515.88656 0 885256 -515.88656 -515.88656 1.0502345e-07 2.229071e-07 3.61656e-07 -2.6949275e-07 -515.88656 0 Loop time of 0.978582 on 1 procs for 793 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 = -515.884733129 -515.886559778 -515.886559778 Force two-norm initial, final = 0.733545 3.99206e-10 Force max component initial, final = 0.517278 2.85127e-10 Final line search alpha, max atom move = 1 2.85127e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70118 | 0.70118 | 0.70118 | 0.0 | 71.65 Neigh | 0.16983 | 0.16983 | 0.16983 | 0.0 | 17.35 Comm | 0.034393 | 0.034393 | 0.034393 | 0.0 | 3.51 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.08 Other | | 0.07224 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 Neighbor list builds = 360 Dangerous builds = 322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885256 -515.88986 -515.88986 128.47993 -496.61828 700.85219 181.20588 -515.88986 0 885300 -515.89033 -515.89033 -1.2557895 -2.8730283 -1.5962632 0.70192311 -515.89033 0 885400 -515.89033 -515.89033 0.15881323 0.033248979 0.38098855 0.062202172 -515.89033 0 885500 -515.89033 -515.89033 0.059194447 0.1435986 -0.019717003 0.053701744 -515.89033 0 885600 -515.89033 -515.89033 0.013060083 0.012076946 0.012789971 0.014313331 -515.89033 0 885700 -515.89033 -515.89033 4.0591915e-06 2.9408121e-05 -1.883358e-05 1.6030335e-06 -515.89033 0 885725 -515.89033 -515.89033 1.324227e-06 2.0233302e-05 5.3114203e-06 -2.1572041e-05 -515.89033 0 Loop time of 0.481143 on 1 procs for 469 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 = -515.889856796 -515.890327696 -515.890327696 Force two-norm initial, final = 0.700437 2.38036e-08 Force max component initial, final = 0.552716 1.70129e-08 Final line search alpha, max atom move = 1 1.70129e-08 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41805 | 0.41805 | 0.41805 | 0.0 | 86.89 Neigh | 0.007453 | 0.007453 | 0.007453 | 0.0 | 1.55 Comm | 0.013452 | 0.013452 | 0.013452 | 0.0 | 2.80 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.09 Other | | 0.04164 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20150 ave 20150 max 20150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20150 Ave neighs/atom = 173.707 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 : 885725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885725 -515.85536 -515.85536 91.578241 -790.85683 656.38037 409.21119 -515.85536 0 885800 -515.85636 -515.85636 4.0167281 -19.452014 26.591256 4.9109416 -515.85636 0 885900 -515.85637 -515.85637 1.3003284 2.1334838 2.53787 -0.77036867 -515.85637 0 886000 -515.85637 -515.85637 -0.11497156 0.28377696 -0.31736625 -0.31132541 -515.85637 0 886084 -515.85637 -515.85637 -0.0091405635 -0.020614788 0.0054093774 -0.01221628 -515.85637 0 Loop time of 0.360259 on 1 procs for 359 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 = -515.855358979 -515.856366383 -515.856366383 Force two-norm initial, final = 0.886486 2.25729e-05 Force max component initial, final = 0.623735 1.62652e-05 Final line search alpha, max atom move = 1 1.62652e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30018 | 0.30018 | 0.30018 | 0.0 | 83.32 Neigh | 0.019577 | 0.019577 | 0.019577 | 0.0 | 5.43 Comm | 0.010664 | 0.010664 | 0.010664 | 0.0 | 2.96 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.08 Other | | 0.02948 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 886084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886084 -515.79549 -515.79549 -21.050056 -1006.391 580.10257 363.13822 -515.79549 0 886100 -515.79664 -515.79664 6.0334745 17.033631 -19.918322 20.985114 -515.79664 0 886200 -515.79668 -515.79668 -9.2111885 -15.106195 7.9684516 -20.495822 -515.79668 0 886300 -515.79668 -515.79668 -0.24631931 -0.086053729 -0.34464749 -0.3082567 -515.79668 0 886400 -515.79668 -515.79668 -0.080553004 0.094584674 -0.22509467 -0.11114901 -515.79668 0 886500 -515.79668 -515.79668 0.00096041056 -0.0011805246 -0.00071424832 0.0047760046 -515.79668 0 886600 -515.79668 -515.79668 3.4182834e-08 -5.7076386e-06 -6.655045e-06 1.2465232e-05 -515.79668 0 886649 -515.79668 -515.79668 6.663877e-08 -2.0930334e-07 -9.1751937e-09 4.1839484e-07 -515.79668 0 Loop time of 0.591463 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 = -515.795486817 -515.796683402 -515.796683402 Force two-norm initial, final = 0.977803 3.92338e-10 Force max component initial, final = 0.79374 3.29941e-10 Final line search alpha, max atom move = 1 3.29941e-10 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50818 | 0.50818 | 0.50818 | 0.0 | 85.92 Neigh | 0.014672 | 0.014672 | 0.014672 | 0.0 | 2.48 Comm | 0.016714 | 0.016714 | 0.016714 | 0.0 | 2.83 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.09 Other | | 0.0512 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 886649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886649 -515.71888 -515.71888 29.547264 -848.38246 527.44385 409.58041 -515.71888 0 886700 -515.72023 -515.72023 -0.35977629 -2.1937411 23.592225 -22.477812 -515.72023 0 886800 -515.72023 -515.72023 -0.0040037454 0.08808437 0.16298312 -0.26307872 -515.72023 0 886900 -515.72023 -515.72023 -0.11746013 -0.21877024 -0.12320136 -0.010408773 -515.72023 0 887000 -515.72023 -515.72023 -0.0077034271 -0.0019836292 -0.01137512 -0.0097515325 -515.72023 0 887027 -515.72023 -515.72023 4.9610233e-05 0.0054312582 -0.0051211371 -0.00016129032 -515.72023 0 Loop time of 0.385447 on 1 procs for 378 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 = -515.718876875 -515.720231165 -515.720231165 Force two-norm initial, final = 0.87767 6.05589e-06 Force max component initial, final = 0.66909 4.28493e-06 Final line search alpha, max atom move = 1 4.28493e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33357 | 0.33357 | 0.33357 | 0.0 | 86.54 Neigh | 0.0077391 | 0.0077391 | 0.0077391 | 0.0 | 2.01 Comm | 0.01075 | 0.01075 | 0.01075 | 0.0 | 2.79 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.09 Other | | 0.03297 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20306 ave 20306 max 20306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20306 Ave neighs/atom = 175.052 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 : 887027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887027 -515.63309 -515.63309 200.65252 -436.14368 489.79513 548.3061 -515.63309 0 887100 -515.63471 -515.63471 2.6645511 -2.5221466 5.3048426 5.2109573 -515.63471 0 887200 -515.63472 -515.63472 0.24103319 0.47702961 0.41989244 -0.17382248 -515.63472 0 887300 -515.63472 -515.63472 0.70447935 0.99616111 0.41037581 0.70690112 -515.63472 0 887400 -515.63472 -515.63472 -0.024400641 0.28405797 -0.21174813 -0.14551176 -515.63472 0 887500 -515.63472 -515.63472 -0.063993083 -0.067220005 -0.021084695 -0.10367455 -515.63472 0 887600 -515.63472 -515.63472 -0.0011739624 -0.001521143 0.00080787314 -0.0028086174 -515.63472 0 887700 -515.63472 -515.63472 -0.00026597301 -0.00033364688 -0.0014303596 0.00096608741 -515.63472 0 887800 -515.63472 -515.63472 -2.2815648e-07 1.820944e-06 -2.5611049e-06 5.5691434e-08 -515.63472 0 887827 -515.63472 -515.63472 8.2769301e-09 1.7223707e-08 3.9687832e-08 -3.2080749e-08 -515.63472 0 Loop time of 0.794876 on 1 procs for 800 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 = -515.633092933 -515.634715603 -515.634715603 Force two-norm initial, final = 0.714274 9.38879e-11 Force max component initial, final = 0.432422 3.1297e-11 Final line search alpha, max atom move = 1 3.1297e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68247 | 0.68247 | 0.68247 | 0.0 | 85.86 Neigh | 0.021819 | 0.021819 | 0.021819 | 0.0 | 2.75 Comm | 0.022728 | 0.022728 | 0.022728 | 0.0 | 2.86 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.09 Other | | 0.06702 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20326 ave 20326 max 20326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20326 Ave neighs/atom = 175.224 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 : 887827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887827 -515.54728 -515.54728 400.77617 19.633532 436.33362 746.36137 -515.54728 0 887900 -515.54916 -515.54916 -4.4698224 -18.370792 -20.070569 25.031894 -515.54916 0 888000 -515.54918 -515.54918 -10.178831 -14.757236 -13.910149 -1.8691084 -515.54918 0 888100 -515.54919 -515.54919 -16.486278 -19.589608 -19.44267 -10.426556 -515.54919 0 888200 -515.5492 -515.5492 -1.8565066 -1.9634931 -1.9943688 -1.611658 -515.5492 0 888300 -515.5492 -515.5492 0.026200301 0.04565178 0.088918554 -0.055969429 -515.5492 0 888372 -515.5492 -515.5492 -0.0018238815 -0.0043506531 -0.0031354681 0.0020144766 -515.5492 0 Loop time of 1.18578 on 1 procs for 545 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 = -515.547284628 -515.549198064 -515.549198064 Force two-norm initial, final = 0.724415 1.48035e-05 Force max component initial, final = 0.58866 4.39268e-06 Final line search alpha, max atom move = 1 4.39268e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7846 | 0.7846 | 0.7846 | 0.0 | 66.17 Neigh | 0.28619 | 0.28619 | 0.28619 | 0.0 | 24.14 Comm | 0.030445 | 0.030445 | 0.030445 | 0.0 | 2.57 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.05 Other | | 0.08382 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20318 ave 20318 max 20318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20318 Ave neighs/atom = 175.155 Neighbor list builds = 330 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888372 -515.47233 -515.47233 468.57941 262.04424 328.3017 815.39229 -515.47233 0 888400 -515.47392 -515.47392 -73.016345 -61.284739 -13.178035 -144.58626 -515.47392 0 888500 -515.47399 -515.47399 -0.66258485 -0.87195442 -0.83346584 -0.28233428 -515.47399 0 888600 -515.47399 -515.47399 -0.3103943 -0.28322275 -0.28708252 -0.36087764 -515.47399 0 888700 -515.47399 -515.47399 -1.0071791 -0.80785824 -0.93672523 -1.2769539 -515.47399 0 888800 -515.47399 -515.47399 -0.0012860241 -0.0021207677 -0.002590696 0.00085339147 -515.47399 0 888817 -515.47399 -515.47399 -0.00027238969 6.2196733e-06 -0.00057485832 -0.00024853042 -515.47399 0 Loop time of 0.559919 on 1 procs for 445 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 = -515.472330419 -515.473994519 -515.473994519 Force two-norm initial, final = 0.753737 4.44582e-06 Force max component initial, final = 0.643222 8.57775e-07 Final line search alpha, max atom move = 1 8.57775e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46671 | 0.46671 | 0.46671 | 0.0 | 83.35 Neigh | 0.024913 | 0.024913 | 0.024913 | 0.0 | 4.45 Comm | 0.016826 | 0.016826 | 0.016826 | 0.0 | 3.01 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.09 Other | | 0.05086 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 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 : 888817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888817 -515.41848 -515.41848 371.57177 238.28446 186.68455 689.7463 -515.41848 0 888900 -515.41938 -515.41938 2.0728922 -19.149903 36.62824 -11.25966 -515.41938 0 889000 -515.41938 -515.41938 3.0230126 1.5970617 0.77936766 6.6926086 -515.41938 0 889100 -515.41938 -515.41938 -0.064671633 0.28108776 -0.49042701 0.015324355 -515.41938 0 889200 -515.41938 -515.41938 -0.1697753 -0.044577565 -0.19534139 -0.26940695 -515.41938 0 889300 -515.41938 -515.41938 -0.0003813983 0.00052049375 -0.00093741642 -0.00072727223 -515.41938 0 889400 -515.41938 -515.41938 -3.2719556e-05 -4.0203929e-05 -1.4889372e-05 -4.3065366e-05 -515.41938 0 889500 -515.41938 -515.41938 -8.792753e-09 5.7755977e-08 -2.2709947e-09 -8.1863242e-08 -515.41938 0 889523 -515.41938 -515.41938 6.8260556e-09 1.8296273e-09 8.5900138e-09 1.0058526e-08 -515.41938 0 Loop time of 0.90157 on 1 procs for 706 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 = -515.418476911 -515.419384722 -515.419384722 Force two-norm initial, final = 0.61057 2.28587e-11 Force max component initial, final = 0.544233 7.93686e-12 Final line search alpha, max atom move = 1 7.93686e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76435 | 0.76435 | 0.76435 | 0.0 | 84.78 Neigh | 0.025996 | 0.025996 | 0.025996 | 0.0 | 2.88 Comm | 0.026346 | 0.026346 | 0.026346 | 0.0 | 2.92 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.10 Other | | 0.08385 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20242 ave 20242 max 20242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20242 Ave neighs/atom = 174.5 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 : 889523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889523 -515.3932 -515.3932 223.79801 154.27884 38.31636 478.79884 -515.3932 0 889600 -515.39352 -515.39352 6.0648996 8.6017867 0.54773789 9.0451743 -515.39352 0 889700 -515.39353 -515.39353 0.2417033 0.54645141 -0.49588673 0.67454522 -515.39353 0 889800 -515.39353 -515.39353 0.090971724 0.036411087 0.069054273 0.16744981 -515.39353 0 889900 -515.39353 -515.39353 0.0018321329 0.0016735399 0.0020224761 0.0018003827 -515.39353 0 890000 -515.39353 -515.39353 2.0559779e-07 1.6444247e-07 2.4477922e-07 2.0757168e-07 -515.39353 0 890008 -515.39353 -515.39353 4.447083e-08 -2.237976e-08 9.090532e-08 6.4886929e-08 -515.39353 0 Loop time of 0.592675 on 1 procs for 485 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 = -515.39319555 -515.393526685 -515.393526685 Force two-norm initial, final = 0.403797 1.83306e-10 Force max component initial, final = 0.377862 7.17543e-11 Final line search alpha, max atom move = 1 7.17543e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49961 | 0.49961 | 0.49961 | 0.0 | 84.30 Neigh | 0.020088 | 0.020088 | 0.020088 | 0.0 | 3.39 Comm | 0.017614 | 0.017614 | 0.017614 | 0.0 | 2.97 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.09 Other | | 0.0547 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 890008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890008 -515.3989 -515.3989 75.870632 88.36804 -106.98829 246.23214 -515.3989 0 890100 -515.39907 -515.39907 10.643381 11.478737 10.617442 9.8339635 -515.39907 0 890200 -515.39907 -515.39907 -5.5137155 -5.7726166 -2.7867647 -7.9817652 -515.39907 0 890300 -515.39908 -515.39908 -3.4267565 -5.6702934 -2.7538272 -1.8561487 -515.39908 0 890400 -515.39908 -515.39908 0.20261654 0.29794382 0.22787203 0.08203377 -515.39908 0 890500 -515.39908 -515.39908 0.00035561303 -0.0019305552 0.0014749031 0.0015224911 -515.39908 0 890600 -515.39908 -515.39908 2.6688747e-06 3.1684209e-05 -7.7836818e-05 5.4159233e-05 -515.39908 0 890700 -515.39908 -515.39908 -1.5676045e-08 -4.9756352e-07 4.7501906e-08 4.0303348e-07 -515.39908 0 890721 -515.39908 -515.39908 3.5854185e-10 6.6087673e-09 3.4834209e-09 -9.0165626e-09 -515.39908 0 Loop time of 0.900568 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 = -515.398895055 -515.399076255 -515.399076255 Force two-norm initial, final = 0.22956 1.65834e-11 Force max component initial, final = 0.194346 7.11635e-12 Final line search alpha, max atom move = 1 7.11635e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7513 | 0.7513 | 0.7513 | 0.0 | 83.43 Neigh | 0.038786 | 0.038786 | 0.038786 | 0.0 | 4.31 Comm | 0.02712 | 0.02712 | 0.02712 | 0.0 | 3.01 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.09 Other | | 0.08236 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 890721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890721 -515.43048 -515.43048 -179.96522 -142.29832 -252.00755 -145.58979 -515.43048 0 890800 -515.431 -515.431 -10.135183 1.099178 3.7189576 -35.223685 -515.431 0 890900 -515.43101 -515.43101 6.5597424 10.876429 14.409978 -5.6071793 -515.43101 0 891000 -515.43102 -515.43102 0.0012421276 0.15363024 0.14080534 -0.2907092 -515.43102 0 891100 -515.43102 -515.43102 -0.019933179 0.010977627 0.0098952977 -0.080672462 -515.43102 0 891200 -515.43102 -515.43102 -1.9144658e-06 -1.1324878e-05 3.4931739e-06 2.0883071e-06 -515.43102 0 891300 -515.43102 -515.43102 2.5595679e-08 3.3968588e-08 6.6733324e-08 -2.3914876e-08 -515.43102 0 891319 -515.43102 -515.43102 -1.1347909e-08 1.1187561e-08 -8.2290496e-09 -3.7002237e-08 -515.43102 0 Loop time of 0.797004 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 = -515.430480791 -515.431019572 -515.431019572 Force two-norm initial, final = 0.283942 3.89423e-11 Force max component initial, final = 0.198913 2.92036e-11 Final line search alpha, max atom move = 1 2.92036e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63358 | 0.63358 | 0.63358 | 0.0 | 79.49 Neigh | 0.067425 | 0.067425 | 0.067425 | 0.0 | 8.46 Comm | 0.025305 | 0.025305 | 0.025305 | 0.0 | 3.17 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.09 Other | | 0.06988 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 110 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 : 891319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891319 -515.47922 -515.47922 -426.88407 -348.69606 -396.13007 -535.82607 -515.47922 0 891400 -515.48058 -515.48058 22.559281 29.714694 37.460071 0.50307767 -515.48058 0 891500 -515.48059 -515.48059 3.0867218 -8.313122 -4.8996037 22.472891 -515.48059 0 891600 -515.4806 -515.4806 -10.882451 -14.514695 -14.305685 -3.8269734 -515.4806 0 891700 -515.4806 -515.4806 0.05060758 0.35386008 0.17950588 -0.38154322 -515.4806 0 891800 -515.48061 -515.48061 0.02463747 -0.054738814 0.11165592 0.016995301 -515.48061 0 891900 -515.48061 -515.48061 0.17867208 0.2370535 0.14075289 0.15820986 -515.48061 0 892000 -515.48061 -515.48061 0.013329621 0.048399949 -0.024542907 0.016131822 -515.48061 0 892100 -515.48061 -515.48061 9.4976843e-05 8.508441e-05 8.9356886e-05 0.00011048923 -515.48061 0 892200 -515.48061 -515.48061 -3.7926331e-08 -4.8427097e-08 -7.349396e-08 8.1420635e-09 -515.48061 0 892220 -515.48061 -515.48061 8.0329263e-10 -4.1189905e-10 -1.0130341e-08 1.2952118e-08 -515.48061 0 Loop time of 1.20152 on 1 procs for 901 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 = -515.479223834 -515.480605623 -515.480605623 Force two-norm initial, final = 0.624698 1.43886e-11 Force max component initial, final = 0.422891 1.02209e-11 Final line search alpha, max atom move = 1 1.02209e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93513 | 0.93513 | 0.93513 | 0.0 | 77.83 Neigh | 0.12369 | 0.12369 | 0.12369 | 0.0 | 10.29 Comm | 0.038956 | 0.038956 | 0.038956 | 0.0 | 3.24 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.09 Other | | 0.1025 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 Neighbor list builds = 206 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892220 -515.53779 -515.53779 -499.0452 -248.44019 -508.77449 -739.92092 -515.53779 0 892300 -515.53983 -515.53983 14.409452 -44.705797 40.663311 47.270842 -515.53983 0 892400 -515.53984 -515.53984 0.6431051 0.19558064 1.7162008 0.017533842 -515.53984 0 892500 -515.53985 -515.53985 0.76217684 0.10032877 1.3595278 0.82667397 -515.53985 0 892600 -515.53985 -515.53985 -0.00058527399 -0.011906671 0.0094155021 0.0007353471 -515.53985 0 892700 -515.53985 -515.53985 1.1486115e-07 -0.00020515179 0.00022280862 -1.7312245e-05 -515.53985 0 892800 -515.53985 -515.53985 4.1464391e-08 -7.3426447e-06 -3.3231388e-06 1.0790177e-05 -515.53985 0 892900 -515.53985 -515.53985 -7.4391133e-08 -9.8591808e-08 -1.295676e-07 4.986015e-09 -515.53985 0 892942 -515.53985 -515.53985 -4.5208022e-08 -6.0092733e-08 1.5322944e-08 -9.0854278e-08 -515.53985 0 Loop time of 0.933943 on 1 procs for 722 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 = -515.537788318 -515.539845218 -515.539845218 Force two-norm initial, final = 0.77092 8.69547e-11 Force max component initial, final = 0.583832 7.16805e-11 Final line search alpha, max atom move = 1 7.16805e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76707 | 0.76707 | 0.76707 | 0.0 | 82.13 Neigh | 0.05268 | 0.05268 | 0.05268 | 0.0 | 5.64 Comm | 0.028663 | 0.028663 | 0.028663 | 0.0 | 3.07 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.09 Other | | 0.08457 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20266 ave 20266 max 20266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20266 Ave neighs/atom = 174.707 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 : 892942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892942 -515.59932 -515.59932 -410.51831 114.41395 -573.28241 -772.68648 -515.59932 0 893000 -515.60148 -515.60148 13.362043 3.7337836 -25.093296 61.44564 -515.60148 0 893100 -515.60152 -515.60152 -0.24047509 1.591717 -1.3294333 -0.98370891 -515.60152 0 893200 -515.60152 -515.60152 0.0050311464 -0.01135242 -0.0050890383 0.031534898 -515.60152 0 893300 -515.60152 -515.60152 5.6375719e-05 -0.0024615768 -0.0033527325 0.0059834365 -515.60152 0 893318 -515.60152 -515.60152 7.309734e-05 5.5215297e-07 7.8504771e-05 0.0001402351 -515.60152 0 Loop time of 0.488779 on 1 procs for 376 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 = -515.599321452 -515.601515949 -515.601515949 Force two-norm initial, final = 0.799153 8.50964e-07 Force max component initial, final = 0.609515 1.881e-07 Final line search alpha, max atom move = 1 1.881e-07 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39017 | 0.39017 | 0.39017 | 0.0 | 79.83 Neigh | 0.039666 | 0.039666 | 0.039666 | 0.0 | 8.12 Comm | 0.015269 | 0.015269 | 0.015269 | 0.0 | 3.12 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.09 Other | | 0.04314 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20274 ave 20274 max 20274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20274 Ave neighs/atom = 174.776 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 : 893318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893318 -515.65701 -515.65701 -279.80005 513.34515 -614.25708 -738.48822 -515.65701 0 893400 -515.65907 -515.65907 11.843768 13.864399 -31.743374 53.410279 -515.65907 0 893500 -515.6591 -515.6591 0.039433049 1.8327016 -2.0382819 0.32387954 -515.6591 0 893600 -515.6591 -515.6591 -0.030465709 -0.17520849 -0.071837071 0.15564844 -515.6591 0 893700 -515.6591 -515.6591 0.003368062 -0.030029876 -0.012868596 0.053002658 -515.6591 0 893800 -515.6591 -515.6591 -6.6213768e-07 1.3781816e-05 -7.8239727e-06 -7.9442561e-06 -515.6591 0 893900 -515.6591 -515.6591 1.05801e-06 -5.2025032e-07 2.3325838e-06 1.3616965e-06 -515.6591 0 893972 -515.6591 -515.6591 -3.8413161e-08 -1.285048e-07 7.4544373e-08 -6.1279059e-08 -515.6591 0 Loop time of 0.814149 on 1 procs for 654 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 = -515.657006046 -515.65910391 -515.65910391 Force two-norm initial, final = 0.885822 1.27298e-10 Force max component initial, final = 0.582397 1.01297e-10 Final line search alpha, max atom move = 1 1.01297e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66838 | 0.66838 | 0.66838 | 0.0 | 82.10 Neigh | 0.045413 | 0.045413 | 0.045413 | 0.0 | 5.58 Comm | 0.025064 | 0.025064 | 0.025064 | 0.0 | 3.08 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.09 Other | | 0.0744 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 893972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893972 -515.70426 -515.70426 -202.31776 726.55195 -662.37795 -671.12727 -515.70426 0 894000 -515.70603 -515.70603 103.92429 34.594315 15.499083 261.67948 -515.70603 0 894100 -515.70615 -515.70615 -35.54758 -28.934468 -30.587324 -47.120948 -515.70615 0 894200 -515.70616 -515.70616 -0.61648044 0.21571901 -1.9547239 -0.11043639 -515.70616 0 894300 -515.70616 -515.70616 0.035882612 -0.025523072 0.0059793237 0.12719158 -515.70616 0 894400 -515.70616 -515.70616 0.017172392 0.025918797 0.0084037717 0.017194607 -515.70616 0 894500 -515.70616 -515.70616 -2.7236619e-06 -4.2236951e-06 -5.8731839e-06 1.9258932e-06 -515.70616 0 894600 -515.70616 -515.70616 1.8649038e-08 -7.2928858e-09 4.7793481e-08 1.5446518e-08 -515.70616 0 894612 -515.70616 -515.70616 -4.9504409e-09 -2.0626403e-07 2.2097255e-08 1.6931545e-07 -515.70616 0 Loop time of 0.825412 on 1 procs for 640 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 = -515.704260898 -515.706157544 -515.706157544 Force two-norm initial, final = 0.958171 2.21272e-10 Force max component initial, final = 0.572879 1.6255e-10 Final line search alpha, max atom move = 1 1.6255e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64701 | 0.64701 | 0.64701 | 0.0 | 78.39 Neigh | 0.078025 | 0.078025 | 0.078025 | 0.0 | 9.45 Comm | 0.026914 | 0.026914 | 0.026914 | 0.0 | 3.26 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.09 Other | | 0.07254 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 134 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894612 -515.73276 -515.73276 -191.60225 669.109 -712.37591 -531.53984 -515.73276 0 894700 -515.73409 -515.73409 -19.600005 7.6105987 -14.81005 -51.600565 -515.73409 0 894800 -515.7341 -515.7341 1.0001949 2.5659399 5.2474024 -4.8127576 -515.7341 0 894900 -515.7341 -515.7341 -3.2289475 -2.6011535 -1.4321154 -5.6535735 -515.7341 0 895000 -515.7341 -515.7341 -1.0221254 -1.2436906 -1.1657225 -0.6569631 -515.7341 0 895100 -515.7341 -515.7341 -0.10133655 -0.11804315 -0.018639524 -0.16732698 -515.7341 0 895200 -515.7341 -515.7341 -0.23577103 -0.23971183 -0.047004705 -0.42059654 -515.7341 0 895234 -515.7341 -515.7341 -0.021896846 -0.034772477 0.054317895 -0.085235957 -515.7341 0 Loop time of 0.767291 on 1 procs for 622 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 = -515.732764159 -515.734098107 -515.734098107 Force two-norm initial, final = 0.89068 9.38771e-05 Force max component initial, final = 0.561614 6.7202e-05 Final line search alpha, max atom move = 1 6.7202e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62705 | 0.62705 | 0.62705 | 0.0 | 81.72 Neigh | 0.045986 | 0.045986 | 0.045986 | 0.0 | 5.99 Comm | 0.023835 | 0.023835 | 0.023835 | 0.0 | 3.11 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.09 Other | | 0.06959 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 895234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895234 -515.72821 -515.72821 -32.098714 618.32083 -724.19391 9.5769355 -515.72821 0 895300 -515.72923 -515.72923 -53.683921 -78.580327 -74.704382 -7.7670538 -515.72923 0 895400 -515.72931 -515.72931 -20.445913 -9.2118688 -40.08941 -12.03646 -515.72931 0 895500 -515.72932 -515.72932 0.84923151 3.2259249 -0.83162966 0.15339928 -515.72932 0 895600 -515.72932 -515.72932 0.0097551633 0.0098343232 0.0079409912 0.011490176 -515.72932 0 895700 -515.72932 -515.72932 6.2772681e-07 -8.135501e-05 6.7288288e-05 1.5949903e-05 -515.72932 0 895800 -515.72932 -515.72932 -1.8267558e-07 -1.4256715e-07 -2.0784635e-07 -1.9761323e-07 -515.72932 0 895839 -515.72932 -515.72932 -6.3348216e-08 -4.0960336e-08 -7.6857709e-08 -7.2226602e-08 -515.72932 0 Loop time of 0.776112 on 1 procs for 605 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 = -515.728212747 -515.729318191 -515.729318191 Force two-norm initial, final = 0.763831 9.10514e-11 Force max component initial, final = 0.570847 6.06015e-11 Final line search alpha, max atom move = 1 6.06015e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63779 | 0.63779 | 0.63779 | 0.0 | 82.18 Neigh | 0.042812 | 0.042812 | 0.042812 | 0.0 | 5.52 Comm | 0.023974 | 0.023974 | 0.023974 | 0.0 | 3.09 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.09 Other | | 0.07068 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 895839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895839 -515.67646 -515.67646 358.1275 728.76892 -647.01165 992.62523 -515.67646 0 895900 -515.68036 -515.68036 -30.184031 -15.046228 -65.730576 -9.7752898 -515.68036 0 896000 -515.68049 -515.68049 -6.8072641 0.98057981 -19.132833 -2.2695396 -515.68049 0 896100 -515.68051 -515.68051 -6.926868 -4.3792153 -6.7234418 -9.6779468 -515.68051 0 896200 -515.68051 -515.68051 -0.88388901 -1.6062009 -0.89862506 -0.14684107 -515.68051 0 896300 -515.68051 -515.68051 -0.022525558 -0.018066971 -0.096628017 0.047118312 -515.68051 0 896400 -515.68051 -515.68051 -0.010073193 -0.0012890163 -0.016352956 -0.012577608 -515.68051 0 896500 -515.68051 -515.68051 -4.1081384e-05 -4.0770988e-05 -9.2877315e-05 1.0404151e-05 -515.68051 0 896600 -515.68051 -515.68051 9.3085646e-08 8.6577287e-07 -1.557876e-06 9.7136005e-07 -515.68051 0 896622 -515.68051 -515.68051 1.5768094e-07 2.978303e-07 3.0756701e-07 -1.3235448e-07 -515.68051 0 Loop time of 0.988422 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 = -515.676463062 -515.68051167 -515.68051167 Force two-norm initial, final = 1.14064 3.64552e-10 Force max component initial, final = 0.78241 2.42564e-10 Final line search alpha, max atom move = 1 2.42564e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80838 | 0.80838 | 0.80838 | 0.0 | 81.79 Neigh | 0.059229 | 0.059229 | 0.059229 | 0.0 | 5.99 Comm | 0.030604 | 0.030604 | 0.030604 | 0.0 | 3.10 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.10 Other | | 0.08909 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 100 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 : 896622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896622 -515.57918 -515.57918 664.50495 772.86075 -532.90473 1753.5588 -515.57918 0 896700 -515.58803 -515.58803 11.477477 -18.134875 58.085932 -5.5186272 -515.58803 0 896800 -515.58811 -515.58811 -2.8658802 -2.7197933 -2.2790305 -3.5988166 -515.58811 0 896900 -515.58812 -515.58812 -1.0368668 -1.3530067 -1.2331617 -0.52443195 -515.58812 0 897000 -515.58812 -515.58812 -0.30441326 -1.4540716 1.0494796 -0.50864773 -515.58812 0 897100 -515.58812 -515.58812 -0.00061218522 -0.00070801519 -0.00069702476 -0.00043151571 -515.58812 0 897200 -515.58812 -515.58812 -5.8506996e-05 0.00012606635 -0.00032643779 2.4850455e-05 -515.58812 0 897215 -515.58812 -515.58812 7.8566783e-06 9.4223685e-06 8.3479526e-06 5.7997138e-06 -515.58812 0 Loop time of 0.768649 on 1 procs for 593 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 = -515.579180605 -515.588123904 -515.588123904 Force two-norm initial, final = 1.64336 1.43075e-08 Force max component initial, final = 1.38248 7.43015e-09 Final line search alpha, max atom move = 1 7.43015e-09 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61519 | 0.61519 | 0.61519 | 0.0 | 80.03 Neigh | 0.060628 | 0.060628 | 0.060628 | 0.0 | 7.89 Comm | 0.024379 | 0.024379 | 0.024379 | 0.0 | 3.17 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.09 Other | | 0.0676 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 108 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 : 897215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897215 -515.44964 -515.44964 783.16236 672.45346 -445.65343 2122.6871 -515.44964 0 897300 -515.4615 -515.4615 21.497229 35.443494 7.2772828 21.770911 -515.4615 0 897400 -515.46162 -515.46162 -0.3139507 -0.26429009 -0.15384318 -0.52371884 -515.46162 0 897500 -515.46162 -515.46162 0.29826384 0.29977084 0.11126062 0.48376007 -515.46162 0 897600 -515.46162 -515.46162 0.079516699 0.010948468 0.27714056 -0.049538931 -515.46162 0 897700 -515.46162 -515.46162 0.00016276555 -0.0013183099 -0.0046483642 0.0064549707 -515.46162 0 897800 -515.46162 -515.46162 2.8996156e-05 2.4553059e-05 3.8625882e-05 2.3809528e-05 -515.46162 0 897900 -515.46162 -515.46162 6.7328748e-06 -8.1848072e-06 -1.1933676e-06 2.9576799e-05 -515.46162 0 897993 -515.46162 -515.46162 1.4860464e-07 2.4570302e-07 5.7356581e-07 -3.7345491e-07 -515.46162 0 Loop time of 0.966142 on 1 procs for 778 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 = -515.449643084 -515.461616728 -515.461616728 Force two-norm initial, final = 1.88862 5.75006e-10 Force max component initial, final = 1.67411 4.52628e-10 Final line search alpha, max atom move = 1 4.52628e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80938 | 0.80938 | 0.80938 | 0.0 | 83.77 Neigh | 0.036743 | 0.036743 | 0.036743 | 0.0 | 3.80 Comm | 0.029058 | 0.029058 | 0.029058 | 0.0 | 3.01 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.09 Other | | 0.0899 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 897993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897993 -515.29638 -515.29638 789.73624 449.66105 -364.43654 2283.9842 -515.29638 0 898000 -515.30682 -515.30682 -33.291583 -249.41959 -146.57564 296.12048 -515.30682 0 898100 -515.30963 -515.30963 -6.5735296 -14.231252 0.5074383 -5.9967753 -515.30963 0 898200 -515.30965 -515.30965 -1.4947988 -2.2544601 -0.78328755 -1.4466489 -515.30965 0 898300 -515.30965 -515.30965 -0.48883926 -0.84565954 0.40300115 -1.0238594 -515.30965 0 898400 -515.30965 -515.30965 -0.14016354 -0.25175245 0.028807218 -0.19754539 -515.30965 0 898500 -515.30965 -515.30965 -0.0021790953 0.0041799521 0.055977966 -0.066695205 -515.30965 0 898600 -515.30965 -515.30965 0.00011850287 0.00010924605 -0.00022381708 0.00047007965 -515.30965 0 898700 -515.30965 -515.30965 -0.00015729316 -0.00011798506 -0.00033305439 -2.0840044e-05 -515.30965 0 898800 -515.30965 -515.30965 -3.4579547e-07 -7.1892731e-07 -6.3864456e-07 3.2018548e-07 -515.30965 0 898812 -515.30965 -515.30965 -1.2563519e-08 2.7743409e-08 1.4810092e-07 -2.1353489e-07 -515.30965 0 Loop time of 1.00036 on 1 procs for 819 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 = -515.296377439 -515.309647707 -515.309647707 Force two-norm initial, final = 1.97209 2.11395e-10 Force max component initial, final = 1.80202 1.68451e-10 Final line search alpha, max atom move = 1 1.68451e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83539 | 0.83539 | 0.83539 | 0.0 | 83.51 Neigh | 0.042671 | 0.042671 | 0.042671 | 0.0 | 4.27 Comm | 0.029987 | 0.029987 | 0.029987 | 0.0 | 3.00 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.09 Other | | 0.09123 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 898812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898812 -515.12611 -515.12611 729.13629 147.36312 -278.49077 2318.5365 -515.12611 0 898900 -515.13955 -515.13955 37.45651 73.737823 145.39789 -106.76618 -515.13955 0 899000 -515.13959 -515.13959 -8.3419144 -15.469787 0.56245791 -10.118414 -515.13959 0 899100 -515.13959 -515.13959 -2.5674097 -2.9919932 0.25600551 -4.9662413 -515.13959 0 899200 -515.1396 -515.1396 0.58868631 0.77156561 0.57552311 0.41897021 -515.1396 0 899300 -515.1396 -515.1396 0.063231569 0.11993928 0.14709232 -0.077336897 -515.1396 0 899400 -515.1396 -515.1396 -0.050951325 -0.21084995 -0.11790695 0.17590293 -515.1396 0 899500 -515.1396 -515.1396 0.13271485 0.047325121 0.080246684 0.27057274 -515.1396 0 899600 -515.1396 -515.1396 0.0087260301 0.0075216356 0.0094338945 0.0092225602 -515.1396 0 899700 -515.1396 -515.1396 0.00072447218 0.001353893 0.0015169901 -0.00069746654 -515.1396 0 899800 -515.1396 -515.1396 3.501343e-06 7.2352985e-06 1.0165065e-05 -6.8963343e-06 -515.1396 0 899830 -515.1396 -515.1396 1.8138175e-06 -1.1229457e-06 -1.0021523e-06 7.5665505e-06 -515.1396 0 Loop time of 1.26339 on 1 procs for 1018 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 = -515.126110885 -515.139595098 -515.139595098 Force two-norm initial, final = 1.96926 8.37244e-09 Force max component initial, final = 1.82994 5.97111e-09 Final line search alpha, max atom move = 1 5.97111e-09 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0555 | 1.0555 | 1.0555 | 0.0 | 83.54 Neigh | 0.051748 | 0.051748 | 0.051748 | 0.0 | 4.10 Comm | 0.037975 | 0.037975 | 0.037975 | 0.0 | 3.01 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 0.10 Other | | 0.1167 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 899830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899830 -514.9458 -514.9458 620.11668 -216.87239 -198.22885 2275.4513 -514.9458 0 899900 -514.95876 -514.95876 -1.3034175 4.7165949 -2.5694508 -6.0573965 -514.95876 0 900000 -514.95883 -514.95883 1.6026074 0.91069748 1.0738171 2.8233076 -514.95883 0 900100 -514.95883 -514.95883 4.8178593 3.4665749 3.0050635 7.9819395 -514.95883 0 900200 -514.95884 -514.95884 8.550923 7.16036 12.855435 5.6369746 -514.95884 0 900300 -514.95884 -514.95884 0.17674893 0.39907829 0.16692172 -0.035753201 -514.95884 0 900400 -514.95884 -514.95884 -0.03646867 -0.32549017 -0.0024271001 0.21851126 -514.95884 0 900500 -514.95884 -514.95884 -0.00046669456 0.0017961121 0.006509119 -0.0097053148 -514.95884 0 900502 -514.95884 -514.95884 -0.0071384535 -0.013623033 -0.0029393372 -0.0048529906 -514.95884 0 Loop time of 0.817601 on 1 procs for 672 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 = -514.945795633 -514.958838438 -514.958838438 Force two-norm initial, final = 1.93568 1.19529e-05 Force max component initial, final = 1.79651 1.07607e-05 Final line search alpha, max atom move = 1 1.07607e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6851 | 0.6851 | 0.6851 | 0.0 | 83.79 Neigh | 0.031866 | 0.031866 | 0.031866 | 0.0 | 3.90 Comm | 0.024637 | 0.024637 | 0.024637 | 0.0 | 3.01 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.10 Other | | 0.075 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 900502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900502 -514.76377 -514.76377 500.11266 -577.85601 -131.59581 2209.7898 -514.76377 0 900600 -514.77606 -514.77606 -5.1904261 0.76098118 11.390864 -27.723124 -514.77606 0 900700 -514.77608 -514.77608 -1.2160948 5.0284238 -6.8493449 -1.8273633 -514.77608 0 900800 -514.77609 -514.77609 -0.47922065 -1.0828452 -1.7417057 1.3868889 -514.77609 0 900900 -514.77609 -514.77609 1.1132625 0.78544241 0.70689302 1.8474522 -514.77609 0 901000 -514.77609 -514.77609 0.001467718 -0.18896816 0.10475698 0.088614326 -514.77609 0 901100 -514.77609 -514.77609 -0.032999115 -0.12169355 0.021364003 0.0013322011 -514.77609 0 901200 -514.77609 -514.77609 -0.022120255 -0.008901489 -0.017855827 -0.03960345 -514.77609 0 901300 -514.77609 -514.77609 1.5857721e-05 0.0030561859 -0.0026394176 -0.00036919518 -514.77609 0 901400 -514.77609 -514.77609 2.1097449e-07 -2.7319989e-07 2.9833818e-06 -2.0772584e-06 -514.77609 0 901500 -514.77609 -514.77609 2.0488886e-08 2.4068867e-08 1.8108775e-08 1.9289016e-08 -514.77609 0 901508 -514.77609 -514.77609 -4.9596418e-10 -2.5631214e-08 1.3322179e-10 2.4010099e-08 -514.77609 0 Loop time of 1.22476 on 1 procs for 1006 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 = -514.763771769 -514.776086106 -514.776086106 Force two-norm initial, final = 1.92385 3.17083e-11 Force max component initial, final = 1.74513 2.02524e-11 Final line search alpha, max atom move = 1 2.02524e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0208 | 1.0208 | 1.0208 | 0.0 | 83.35 Neigh | 0.054116 | 0.054116 | 0.054116 | 0.0 | 4.42 Comm | 0.037026 | 0.037026 | 0.037026 | 0.0 | 3.02 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.0012066 | 0.0012066 | 0.0012066 | 0.0 | 0.10 Other | | 0.1114 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 901508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901508 -514.59109 -514.59109 446.48671 -773.67851 -68.496655 2181.6353 -514.59109 0 901600 -514.60294 -514.60294 -1.7284693 -4.5961442 3.8775573 -4.466821 -514.60294 0 901700 -514.60295 -514.60295 0.29409225 -2.3310214 2.1954982 1.0178 -514.60295 0 901800 -514.60295 -514.60295 -0.098711677 -0.2739151 0.088880636 -0.11110057 -514.60295 0 901900 -514.60295 -514.60295 -0.0035754144 0.0096539451 0.00354861 -0.023928798 -514.60295 0 902000 -514.60295 -514.60295 0.0023412355 -0.008701292 0.02254431 -0.0068193114 -514.60295 0 902100 -514.60295 -514.60295 7.6428942e-05 -0.00015497311 0.00020710659 0.00017715335 -514.60295 0 902200 -514.60295 -514.60295 3.9607335e-07 -1.1542155e-05 -1.1123491e-06 1.3842724e-05 -514.60295 0 902281 -514.60295 -514.60295 -1.5135136e-07 -3.6153435e-07 8.4446988e-08 -1.7696672e-07 -514.60295 0 Loop time of 0.990416 on 1 procs for 773 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 = -514.591085591 -514.602953602 -514.602953602 Force two-norm initial, final = 1.93601 3.30694e-10 Force max component initial, final = 1.7233 2.85747e-10 Final line search alpha, max atom move = 1 2.85747e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83663 | 0.83663 | 0.83663 | 0.0 | 84.47 Neigh | 0.034263 | 0.034263 | 0.034263 | 0.0 | 3.46 Comm | 0.028728 | 0.028728 | 0.028728 | 0.0 | 2.90 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.09 Other | | 0.08971 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 902281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902281 -514.44089 -514.44089 467.91732 -711.46232 -23.091877 2138.3062 -514.44089 0 902300 -514.45096 -514.45096 -243.39948 -40.172876 -443.69192 -246.33365 -514.45096 0 902400 -514.45189 -514.45189 -0.65627853 -1.2384333 -19.841948 19.111545 -514.45189 0 902500 -514.45189 -514.45189 0.10205661 -1.237281 -0.20042014 1.7438709 -514.45189 0 902600 -514.45189 -514.45189 -0.23739455 -0.30043906 -0.16745187 -0.24429272 -514.45189 0 902700 -514.45189 -514.45189 0.00094539726 0.0080084074 -0.0016108697 -0.0035613459 -514.45189 0 Loop time of 0.577968 on 1 procs for 419 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 = -514.44088626 -514.451893158 -514.451893158 Force two-norm initial, final = 1.87792 7.2342e-06 Force max component initial, final = 1.68951 6.33124e-06 Final line search alpha, max atom move = 1 6.33124e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44385 | 0.44385 | 0.44385 | 0.0 | 76.79 Neigh | 0.065837 | 0.065837 | 0.065837 | 0.0 | 11.39 Comm | 0.018893 | 0.018893 | 0.018893 | 0.0 | 3.27 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.08 Other | | 0.04881 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 111 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 : 902700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902700 -514.32029 -514.32029 455.85495 -523.09795 -22.371298 1913.0341 -514.32029 0 902800 -514.3291 -514.3291 -22.323595 -38.085486 5.3519798 -34.237277 -514.3291 0 902900 -514.32911 -514.32911 -8.1295111 -5.2969002 -11.870527 -7.2211057 -514.32911 0 903000 -514.32911 -514.32911 -2.8432035 -3.1215237 -2.8716258 -2.5364611 -514.32911 0 903100 -514.32911 -514.32911 -0.24989757 0.13503504 -0.42874282 -0.45598493 -514.32911 0 903200 -514.32911 -514.32911 0.01310807 0.005248423 -0.0037268943 0.03780268 -514.32911 0 903300 -514.32911 -514.32911 0.00024769775 0.00044875134 0.0010760295 -0.00078168763 -514.32911 0 903400 -514.32911 -514.32911 6.672622e-06 0.00016045517 -0.00021688619 7.6448892e-05 -514.32911 0 903475 -514.32911 -514.32911 1.2963196e-07 1.4338018e-07 1.105971e-07 1.3491859e-07 -514.32911 0 Loop time of 0.965772 on 1 procs for 775 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 = -514.320293189 -514.32911069 -514.32911069 Force two-norm initial, final = 1.65476 2.28298e-10 Force max component initial, final = 1.51199 1.13378e-10 Final line search alpha, max atom move = 1 1.13378e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81237 | 0.81237 | 0.81237 | 0.0 | 84.12 Neigh | 0.035066 | 0.035066 | 0.035066 | 0.0 | 3.63 Comm | 0.028645 | 0.028645 | 0.028645 | 0.0 | 2.97 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.09 Other | | 0.08864 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 903475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903475 -514.35241 -514.35241 -127.24957 -26.767701 -8.5974955 -346.38351 -514.35241 0 903500 -514.35269 -514.35269 33.282565 -3.1291238 57.572009 45.404809 -514.35269 0 903600 -514.35271 -514.35271 5.5139898 7.1508953 6.7382949 2.6527792 -514.35271 0 903700 -514.35271 -514.35271 -0.77415044 -0.98430752 -0.2584653 -1.0796785 -514.35271 0 903800 -514.35271 -514.35271 -0.17097412 -1.0091537 0.42857431 0.067656986 -514.35271 0 903900 -514.35271 -514.35271 -0.0026689936 0.0089888314 0.0050592663 -0.022055079 -514.35271 0 904000 -514.35271 -514.35271 -0.00050818136 -0.0024718478 -0.0015163775 0.0024636812 -514.35271 0 904100 -514.35271 -514.35271 -3.5838137e-05 -5.6226973e-05 -0.00027518812 0.00022390069 -514.35271 0 904154 -514.35271 -514.35271 -7.0191674e-05 -6.8814656e-05 -6.2670212e-05 -7.9090155e-05 -514.35271 0 Loop time of 0.841964 on 1 procs for 679 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 = -514.352409114 -514.352707939 -514.352707939 Force two-norm initial, final = 0.289905 1.11729e-07 Force max component initial, final = 0.273853 6.25284e-08 Final line search alpha, max atom move = 1 6.25284e-08 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71226 | 0.71226 | 0.71226 | 0.0 | 84.59 Neigh | 0.026424 | 0.026424 | 0.026424 | 0.0 | 3.14 Comm | 0.024721 | 0.024721 | 0.024721 | 0.0 | 2.94 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.09 Other | | 0.07766 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 904154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904154 -514.24807 -514.24807 365.93281 -340.34338 -59.454174 1497.596 -514.24807 0 904200 -514.25365 -514.25365 20.630178 31.210477 16.656816 14.02324 -514.25365 0 904300 -514.25376 -514.25376 8.8810894 11.491072 10.92725 4.2249459 -514.25376 0 904400 -514.25377 -514.25377 6.9278484 3.514637 9.2083132 8.0605952 -514.25377 0 904500 -514.25377 -514.25377 -0.16898076 -0.062864336 -0.29988994 -0.144188 -514.25377 0 904536 -514.25377 -514.25377 -0.01710286 -0.08519095 0.12591951 -0.09203714 -514.25377 0 Loop time of 0.581574 on 1 procs for 382 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 = -514.248070612 -514.253773702 -514.253773702 Force two-norm initial, final = 1.28873 0.000144042 Force max component initial, final = 1.18391 9.95652e-05 Final line search alpha, max atom move = 1 9.95652e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40713 | 0.40713 | 0.40713 | 0.0 | 70.00 Neigh | 0.10765 | 0.10765 | 0.10765 | 0.0 | 18.51 Comm | 0.021102 | 0.021102 | 0.021102 | 0.0 | 3.63 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.08 Other | | 0.04515 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 190 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904536 -514.17312 -514.17312 271.15651 -191.33708 -49.875498 1054.6821 -514.17312 0 904600 -514.17633 -514.17633 53.457351 111.06781 -4.779842 54.084083 -514.17633 0 904700 -514.17636 -514.17636 -1.1245337 -1.8941538 -4.1171148 2.6376675 -514.17636 0 904766 -514.17636 -514.17636 0.015727462 0.014405302 0.019797703 0.01297938 -514.17636 0 Loop time of 0.310634 on 1 procs for 230 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 = -514.173119352 -514.17635766 -514.17635766 Force two-norm initial, final = 0.911818 7.54522e-05 Force max component initial, final = 0.833969 2.25593e-05 Final line search alpha, max atom move = 1 2.25593e-05 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2444 | 0.2444 | 0.2444 | 0.0 | 78.68 Neigh | 0.029319 | 0.029319 | 0.029319 | 0.0 | 9.44 Comm | 0.0099156 | 0.0099156 | 0.0099156 | 0.0 | 3.19 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.02 Modify | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.08 Other | | 0.0267 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 904766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904766 -514.11549 -514.11549 195.09523 -65.759029 -19.650053 670.69479 -514.11549 0 904800 -514.11698 -514.11698 7.9351555 60.686107 16.398481 -53.279121 -514.11698 0 904900 -514.11701 -514.11701 1.254931 -0.30285184 1.0349259 3.0327189 -514.11701 0 905000 -514.11701 -514.11701 -0.42697097 -2.2351072 -0.93846685 1.8926612 -514.11701 0 905100 -514.11701 -514.11701 -0.17507245 -0.5465634 -0.30091955 0.3222656 -514.11701 0 905200 -514.11701 -514.11701 -0.0095565589 -0.018839323 -0.0033498885 -0.0064804655 -514.11701 0 905300 -514.11701 -514.11701 -6.3737419e-05 -3.6347444e-05 3.2079989e-05 -0.0001869448 -514.11701 0 905400 -514.11701 -514.11701 -9.8844784e-09 3.2278927e-08 2.1717102e-08 -8.3649464e-08 -514.11701 0 905403 -514.11701 -514.11701 -1.1465113e-09 -9.8437769e-08 1.2036998e-07 -2.5371748e-08 -514.11701 0 Loop time of 0.825263 on 1 procs for 637 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 = -514.115485685 -514.117010142 -514.117010142 Force two-norm initial, final = 0.584249 1.54394e-10 Force max component initial, final = 0.53043 9.52066e-11 Final line search alpha, max atom move = 1 9.52066e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68975 | 0.68975 | 0.68975 | 0.0 | 83.58 Neigh | 0.027021 | 0.027021 | 0.027021 | 0.0 | 3.27 Comm | 0.023703 | 0.023703 | 0.023703 | 0.0 | 2.87 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.09 Other | | 0.08393 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 905403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905403 -514.07527 -514.07527 171.48512 52.116117 16.302043 446.0372 -514.07527 0 905500 -514.07598 -514.07598 -1.6697786 -4.7292497 2.260247 -2.540333 -514.07598 0 905600 -514.07598 -514.07598 -0.039927288 -0.028454191 -0.049542207 -0.041785465 -514.07598 0 905700 -514.07598 -514.07598 -0.037990953 -0.0578332 0.017336644 -0.073476302 -514.07598 0 905800 -514.07598 -514.07598 0.0020704711 -0.023436731 -0.023877364 0.053525508 -514.07598 0 905900 -514.07598 -514.07598 0.00025797419 0.00018659527 -9.7625876e-05 0.00068495317 -514.07598 0 906000 -514.07598 -514.07598 8.4933902e-07 6.0981788e-06 4.6084643e-06 -8.1586261e-06 -514.07598 0 906100 -514.07598 -514.07598 1.8512079e-07 2.9791962e-07 3.0570605e-07 -4.8263302e-08 -514.07598 0 906104 -514.07598 -514.07598 -7.3904905e-08 4.2449489e-07 3.5073929e-07 -9.969489e-07 -514.07598 0 Loop time of 0.98079 on 1 procs for 701 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 = -514.075268128 -514.075983488 -514.075983488 Force two-norm initial, final = 0.391609 9.02276e-10 Force max component initial, final = 0.352798 7.88583e-10 Final line search alpha, max atom move = 1 7.88583e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85513 | 0.85513 | 0.85513 | 0.0 | 87.19 Neigh | 0.011143 | 0.011143 | 0.011143 | 0.0 | 1.14 Comm | 0.033084 | 0.033084 | 0.033084 | 0.0 | 3.37 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.08 Other | | 0.08042 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 21 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 : 906104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906104 -514.05528 -514.05528 110.54798 64.632989 21.399596 245.61136 -514.05528 0 906200 -514.05549 -514.05549 -1.5738255 -1.085155 -1.7068218 -1.9294998 -514.05549 0 906300 -514.05549 -514.05549 -0.2319773 -2.066079 0.16110121 1.2090459 -514.05549 0 906400 -514.05549 -514.05549 -0.013939519 0.062560511 -0.04340454 -0.060974529 -514.05549 0 906500 -514.05549 -514.05549 -1.5921898e-05 6.3320931e-05 -3.0108736e-05 -8.097789e-05 -514.05549 0 906600 -514.05549 -514.05549 -1.0992128e-07 9.3493817e-07 -2.7725437e-06 1.5078417e-06 -514.05549 0 906700 -514.05549 -514.05549 -2.8871595e-08 -2.5444678e-08 -2.6103191e-08 -3.5066915e-08 -514.05549 0 906717 -514.05549 -514.05549 2.1194057e-09 1.5948712e-08 5.126067e-09 -1.4716562e-08 -514.05549 0 Loop time of 0.880612 on 1 procs for 613 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 = -514.055275476 -514.055494266 -514.055494266 Force two-norm initial, final = 0.220903 1.87286e-11 Force max component initial, final = 0.19429 1.26166e-11 Final line search alpha, max atom move = 1 1.26166e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74671 | 0.74671 | 0.74671 | 0.0 | 84.79 Neigh | 0.020425 | 0.020425 | 0.020425 | 0.0 | 2.32 Comm | 0.022133 | 0.022133 | 0.022133 | 0.0 | 2.51 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.08 Other | | 0.0905 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 906717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906717 -514.05699 -514.05699 19.961757 15.175684 4.3769162 40.33267 -514.05699 0 906800 -514.05703 -514.05703 0.67932965 1.0617377 0.19848291 0.77776838 -514.05703 0 906900 -514.05703 -514.05703 0.49381936 0.41678487 0.61853324 0.44613996 -514.05703 0 907000 -514.05703 -514.05703 0.23903826 0.32099238 0.078315211 0.3178072 -514.05703 0 907100 -514.05703 -514.05703 0.055477951 0.11176692 0.050443434 0.0042235022 -514.05703 0 907200 -514.05703 -514.05703 0.002013367 0.0014853228 0.012962627 -0.0084078484 -514.05703 0 907297 -514.05703 -514.05703 -8.526012e-05 -0.00011576572 -0.00016051971 2.0505062e-05 -514.05703 0 Loop time of 0.828992 on 1 procs for 580 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 = -514.056993277 -514.057034776 -514.057034776 Force two-norm initial, final = 0.0550289 4.26423e-07 Force max component initial, final = 0.0319071 1.26989e-07 Final line search alpha, max atom move = 1 1.26989e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73191 | 0.73191 | 0.73191 | 0.0 | 88.29 Neigh | 0.0057654 | 0.0057654 | 0.0057654 | 0.0 | 0.70 Comm | 0.020766 | 0.020766 | 0.020766 | 0.0 | 2.50 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.08 Other | | 0.06978 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 907297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907297 -514.0804 -514.0804 -86.218478 -53.573733 -10.024791 -195.05691 -514.0804 0 907300 -514.08058 -514.08058 98.840416 236.82939 -208.24516 267.93702 -514.08058 0 907400 -514.08066 -514.08066 -1.2825516 3.7828563 -4.065368 -3.5651431 -514.08066 0 907500 -514.08066 -514.08066 0.62094413 0.82192416 0.94784521 0.093063021 -514.08066 0 907600 -514.08066 -514.08066 -0.13852638 -0.21427781 -0.16758968 -0.033711659 -514.08066 0 907700 -514.08066 -514.08066 7.2568105e-05 0.00027017168 0.0003700391 -0.00042250646 -514.08066 0 907800 -514.08066 -514.08066 2.8358318e-09 8.4092125e-08 -7.5431609e-08 -1.5302041e-10 -514.08066 0 907862 -514.08066 -514.08066 6.8358814e-10 -7.761269e-10 -2.8423141e-09 5.6692054e-09 -514.08066 0 Loop time of 0.687083 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 = -514.080396197 -514.080656617 -514.080656617 Force two-norm initial, final = 0.188844 1.14367e-11 Force max component initial, final = 0.154311 4.48478e-12 Final line search alpha, max atom move = 1 4.48478e-12 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58627 | 0.58627 | 0.58627 | 0.0 | 85.33 Neigh | 0.016529 | 0.016529 | 0.016529 | 0.0 | 2.41 Comm | 0.01987 | 0.01987 | 0.01987 | 0.0 | 2.89 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.09 Other | | 0.06366 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 907862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907862 -514.12409 -514.12409 -170.42589 -62.473694 -0.40915457 -448.39481 -514.12409 0 907900 -514.1249 -514.1249 -1.5865441 -3.4768777 -7.3708721 6.0881175 -514.1249 0 908000 -514.12492 -514.12492 -2.5921613 -0.81962973 -0.63321183 -6.3236423 -514.12492 0 908100 -514.12492 -514.12492 -3.9033598 -2.9080866 -2.9807579 -5.8212349 -514.12492 0 908200 -514.12492 -514.12492 0.047786621 0.23324705 0.0014792057 -0.09136639 -514.12492 0 908300 -514.12492 -514.12492 0.0036965079 0.0048142079 0.0014143715 0.0048609442 -514.12492 0 908400 -514.12492 -514.12492 8.1092653e-06 1.6578462e-05 -8.5124325e-07 8.6005769e-06 -514.12492 0 908442 -514.12492 -514.12492 8.1544512e-08 -8.4188099e-07 3.8506127e-06 -2.7640982e-06 -514.12492 0 Loop time of 0.71206 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 = -514.124085283 -514.124921168 -514.124921168 Force two-norm initial, final = 0.397125 3.83447e-09 Force max component initial, final = 0.354707 3.04574e-09 Final line search alpha, max atom move = 1 3.04574e-09 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60194 | 0.60194 | 0.60194 | 0.0 | 84.54 Neigh | 0.023248 | 0.023248 | 0.023248 | 0.0 | 3.26 Comm | 0.02087 | 0.02087 | 0.02087 | 0.0 | 2.93 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.09 Other | | 0.06522 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 908442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908442 -514.18595 -514.18595 -208.59518 43.60019 42.288774 -711.67449 -514.18595 0 908500 -514.18771 -514.18771 -0.39358823 -18.493849 4.2909298 13.022155 -514.18771 0 908600 -514.18774 -514.18774 0.041218666 5.6983001 2.3672441 -7.9418882 -514.18774 0 908700 -514.18774 -514.18774 -3.3584683 -4.6023706 -1.5009031 -3.9721311 -514.18774 0 908800 -514.18774 -514.18774 -0.30176282 -0.29504308 -0.32254526 -0.28770011 -514.18774 0 908900 -514.18774 -514.18774 -0.0011131473 -0.031667086 0.00027656356 0.028051081 -514.18774 0 909000 -514.18774 -514.18774 2.4056974e-05 7.9966277e-05 -0.00016417096 0.00015637561 -514.18774 0 909095 -514.18774 -514.18774 2.5936491e-08 -1.0399496e-07 -1.2604264e-08 1.944087e-07 -514.18774 0 Loop time of 0.856314 on 1 procs for 653 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 = -514.185954385 -514.187738992 -514.187738992 Force two-norm initial, final = 0.61407 4.10062e-10 Force max component initial, final = 0.562912 1.5377e-10 Final line search alpha, max atom move = 1 1.5377e-10 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69804 | 0.69804 | 0.69804 | 0.0 | 81.52 Neigh | 0.055015 | 0.055015 | 0.055015 | 0.0 | 6.42 Comm | 0.026197 | 0.026197 | 0.026197 | 0.0 | 3.06 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.09 Other | | 0.0762 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 92 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 : 909095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909095 -514.26529 -514.26529 -264.7586 188.01938 73.467267 -1055.7625 -514.26529 0 909100 -514.26792 -514.26792 123.78583 385.22875 327.18669 -341.05794 -514.26792 0 909200 -514.26883 -514.26883 -6.0493124 -4.0751435 -4.115773 -9.9570209 -514.26883 0 909300 -514.26885 -514.26885 0.76619061 -0.30440077 1.3480631 1.2549095 -514.26885 0 909400 -514.26885 -514.26885 0.19644377 0.30144988 0.058658227 0.22922319 -514.26885 0 909500 -514.26885 -514.26885 0.10429867 0.053562399 0.087619105 0.1717145 -514.26885 0 909600 -514.26885 -514.26885 0.00016599383 -0.0045459144 0.0039804997 0.0010633963 -514.26885 0 909700 -514.26885 -514.26885 6.4819881e-06 -1.061791e-05 8.1271021e-05 -5.1207147e-05 -514.26885 0 909800 -514.26885 -514.26885 5.5748761e-09 4.4011731e-07 -4.7879039e-07 5.5397713e-08 -514.26885 0 909877 -514.26885 -514.26885 1.0324288e-07 9.3596683e-08 7.9492299e-08 1.3663966e-07 -514.26885 0 Loop time of 1.00852 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 = -514.265287174 -514.268852045 -514.268852045 Force two-norm initial, final = 0.908695 1.4915e-10 Force max component initial, final = 0.834952 1.08066e-10 Final line search alpha, max atom move = 1 1.08066e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82965 | 0.82965 | 0.82965 | 0.0 | 82.26 Neigh | 0.0567 | 0.0567 | 0.0567 | 0.0 | 5.62 Comm | 0.030842 | 0.030842 | 0.030842 | 0.0 | 3.06 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.08 Other | | 0.09029 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 102 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 : 909877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909877 -514.36566 -514.36566 -315.77323 375.34451 88.746439 -1411.4106 -514.36566 0 909900 -514.37083 -514.37083 31.927383 112.65272 -87.637762 70.767194 -514.37083 0 910000 -514.37148 -514.37148 -28.466987 -13.354567 -49.545463 -22.500931 -514.37148 0 910100 -514.3715 -514.3715 -3.151345 -6.7080143 -1.0072211 -1.7387995 -514.3715 0 910200 -514.3715 -514.3715 -0.021694388 -3.6119404 2.6285979 0.91825938 -514.3715 0 910300 -514.3715 -514.3715 -0.097519529 -0.075575829 -0.10622916 -0.1107536 -514.3715 0 910400 -514.3715 -514.3715 7.9681196e-05 -0.00045906992 -0.0002223438 0.0009204573 -514.3715 0 910500 -514.3715 -514.3715 3.6842118e-06 2.3386642e-06 7.6193895e-06 1.0945817e-06 -514.3715 0 910588 -514.3715 -514.3715 3.2907418e-08 6.6025101e-08 1.9089527e-08 1.3607625e-08 -514.3715 0 Loop time of 0.92526 on 1 procs for 711 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 = -514.365655963 -514.371503169 -514.371503169 Force two-norm initial, final = 1.22384 2.81678e-10 Force max component initial, final = 1.11599 5.62291e-11 Final line search alpha, max atom move = 1 5.62291e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7461 | 0.7461 | 0.7461 | 0.0 | 80.64 Neigh | 0.068101 | 0.068101 | 0.068101 | 0.0 | 7.36 Comm | 0.028933 | 0.028933 | 0.028933 | 0.0 | 3.13 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.09 Other | | 0.08117 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 910588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910588 -514.49103 -514.49103 -353.83744 585.73757 82.472919 -1729.7228 -514.49103 0 910600 -514.49797 -514.49797 -104.73162 -231.42097 -52.552343 -30.221558 -514.49797 0 910700 -514.49937 -514.49937 12.917088 4.9106608 17.922485 15.918118 -514.49937 0 910800 -514.4994 -514.4994 -3.4438707 0.69842697 -0.5450503 -10.484989 -514.4994 0 910900 -514.49941 -514.49941 -3.9462601 -3.3270932 -3.9638143 -4.5478728 -514.49941 0 911000 -514.49941 -514.49941 0.059591461 -1.383676 0.87380408 0.68864635 -514.49941 0 911086 -514.49941 -514.49941 0.00087716617 0.0012314105 -0.00077190665 0.0021719947 -514.49941 0 Loop time of 0.685521 on 1 procs for 498 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 = -514.491025335 -514.499408863 -514.499408863 Force two-norm initial, final = 1.51885 7.82756e-06 Force max component initial, final = 1.36732 1.71719e-06 Final line search alpha, max atom move = 1 1.71719e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52985 | 0.52985 | 0.52985 | 0.0 | 77.29 Neigh | 0.074759 | 0.074759 | 0.074759 | 0.0 | 10.91 Comm | 0.02223 | 0.02223 | 0.02223 | 0.0 | 3.24 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.09 Other | | 0.05799 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 128 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 : 911086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911086 -514.64381 -514.64381 -421.70533 698.40324 58.367342 -2021.8866 -514.64381 0 911100 -514.65312 -514.65312 13.53196 153.38207 -78.306376 -34.479809 -514.65312 0 911200 -514.65484 -514.65484 21.23362 150.524 -143.44653 56.623394 -514.65484 0 911300 -514.6549 -514.6549 -1.1552771 -1.0746886 -1.6913154 -0.69982723 -514.6549 0 911400 -514.6549 -514.6549 -5.0931093 -0.077728676 -0.81674361 -14.384855 -514.6549 0 911500 -514.6549 -514.6549 -0.51090676 -0.44054678 -0.42506128 -0.66711222 -514.6549 0 911600 -514.6549 -514.6549 -0.0020417009 -0.0095098421 0.0022663754 0.0011183641 -514.6549 0 911626 -514.6549 -514.6549 -0.0086850116 -0.0096948085 -0.0078290958 -0.0085311306 -514.6549 0 Loop time of 0.720583 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 = -514.643814902 -514.654901029 -514.654901029 Force two-norm initial, final = 1.77338 1.4487e-05 Force max component initial, final = 1.59779 7.65646e-06 Final line search alpha, max atom move = 1 7.65646e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56757 | 0.56757 | 0.56757 | 0.0 | 78.77 Neigh | 0.067432 | 0.067432 | 0.067432 | 0.0 | 9.36 Comm | 0.022879 | 0.022879 | 0.022879 | 0.0 | 3.18 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.08 Other | | 0.06195 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 115 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 : 911626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911626 -514.82213 -514.82213 -481.31802 663.78086 77.761688 -2185.4966 -514.82213 0 911700 -514.83474 -514.83474 27.850691 52.358819 -17.577893 48.771145 -514.83474 0 911800 -514.83483 -514.83483 1.7305936 1.871651 -0.4226512 3.7427811 -514.83483 0 911900 -514.83483 -514.83483 -1.4251472 -1.3422554 -1.3858069 -1.5473792 -514.83483 0 912000 -514.83483 -514.83483 -0.016846455 0.014743217 -0.011786099 -0.053496483 -514.83483 0 912100 -514.83483 -514.83483 -0.00042805138 -0.0006099432 -0.00026754198 -0.00040666896 -514.83483 0 912171 -514.83483 -514.83483 0.0002035676 0.00030942808 4.3578516e-05 0.00025769621 -514.83483 0 Loop time of 0.714426 on 1 procs for 545 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 = -514.822127306 -514.834832377 -514.834832377 Force two-norm initial, final = 1.89712 3.20776e-07 Force max component initial, final = 1.7265 2.44283e-07 Final line search alpha, max atom move = 1 2.44283e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58495 | 0.58495 | 0.58495 | 0.0 | 81.88 Neigh | 0.043306 | 0.043306 | 0.043306 | 0.0 | 6.06 Comm | 0.021606 | 0.021606 | 0.021606 | 0.0 | 3.02 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.10 Other | | 0.06377 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 912171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912171 -515.01664 -515.01664 -536.20826 481.14771 145.43271 -2235.2052 -515.01664 0 912200 -515.02921 -515.02921 -45.854178 -139.83226 35.819839 -33.550117 -515.02921 0 912300 -515.02985 -515.02985 -21.153172 -4.61458 -29.839892 -29.005043 -515.02985 0 912400 -515.02986 -515.02986 -0.27933545 1.1091776 2.7175813 -4.6647653 -515.02986 0 912500 -515.02986 -515.02986 1.1297219 -3.8708902 -4.0403519 11.300408 -515.02986 0 912600 -515.02986 -515.02986 -0.44621938 -0.42187501 -1.4496381 0.53285495 -515.02986 0 912700 -515.02986 -515.02986 -0.3797339 -0.41596138 0.25336318 -0.9766035 -515.02986 0 912800 -515.02986 -515.02986 -0.084239673 0.038448319 -0.15911524 -0.1320521 -515.02986 0 912900 -515.02986 -515.02986 0.074967199 0.17269319 0.0051957612 0.047012644 -515.02986 0 912941 -515.02986 -515.02986 -0.0043688049 -0.030301253 0.029462289 -0.012267451 -515.02986 0 Loop time of 0.999036 on 1 procs for 770 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 = -515.016636328 -515.029861992 -515.029861992 Force two-norm initial, final = 1.90864 3.57578e-05 Force max component initial, final = 1.76519 2.39153e-05 Final line search alpha, max atom move = 1 2.39153e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80943 | 0.80943 | 0.80943 | 0.0 | 81.02 Neigh | 0.070778 | 0.070778 | 0.070778 | 0.0 | 7.08 Comm | 0.030601 | 0.030601 | 0.030601 | 0.0 | 3.06 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.09 Other | | 0.08718 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 Neighbor list builds = 121 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 : 912941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912941 -515.21519 -515.21519 -582.18952 211.36359 224.44664 -2182.3788 -515.21519 0 913000 -515.228 -515.228 -85.7598 15.421552 -27.882548 -244.8184 -515.228 0 913100 -515.22824 -515.22824 -11.923642 4.4467211 -18.964698 -21.252948 -515.22824 0 913200 -515.22825 -515.22825 -0.029514582 -0.23318016 1.464978 -1.3203416 -515.22825 0 913300 -515.22825 -515.22825 0.011585456 0.13898731 0.15318425 -0.2574152 -515.22825 0 913400 -515.22825 -515.22825 0.073340092 0.048117701 0.091274676 0.080627901 -515.22825 0 913500 -515.22825 -515.22825 -0.001722248 -0.00075224487 -0.0026383542 -0.0017761449 -515.22825 0 913564 -515.22825 -515.22825 1.7462637e-05 1.3144028e-05 1.988244e-05 1.9361443e-05 -515.22825 0 Loop time of 0.849299 on 1 procs for 623 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 = -515.21518845 -515.228251066 -515.228251066 Force two-norm initial, final = 1.8461 3.32055e-08 Force max component initial, final = 1.72294 1.56917e-08 Final line search alpha, max atom move = 1 1.56917e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67956 | 0.67956 | 0.67956 | 0.0 | 80.01 Neigh | 0.068922 | 0.068922 | 0.068922 | 0.0 | 8.12 Comm | 0.026532 | 0.026532 | 0.026532 | 0.0 | 3.12 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.08 Other | | 0.07346 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 Neighbor list builds = 121 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913564 -515.40598 -515.40598 -611.79436 -68.159179 292.25604 -2059.4799 -515.40598 0 913600 -515.41789 -515.41789 73.865446 4.1270453 229.79055 -12.321259 -515.41789 0 913700 -515.41825 -515.41825 -26.382129 -33.399781 -41.518819 -4.2277876 -515.41825 0 913800 -515.41831 -515.41831 -21.896582 -34.259159 -34.520815 3.0902278 -515.41831 0 913900 -515.41833 -515.41833 -9.7434563 -15.017244 -16.173327 1.9602025 -515.41833 0 914000 -515.41834 -515.41834 -0.10555303 -0.3011812 -1.6546495 1.6391716 -515.41834 0 914100 -515.41834 -515.41834 0.20093878 0.063434008 0.23121531 0.30816701 -515.41834 0 914148 -515.41834 -515.41834 -0.0014662116 0.00076950562 -0.0084064446 0.0032383042 -515.41834 0 Loop time of 1.15292 on 1 procs for 584 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 = -515.405976255 -515.4183389 -515.4183389 Force two-norm initial, final = 1.7504 7.67789e-06 Force max component initial, final = 1.62544 6.63226e-06 Final line search alpha, max atom move = 1 6.63226e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74801 | 0.74801 | 0.74801 | 0.0 | 64.88 Neigh | 0.29869 | 0.29869 | 0.29869 | 0.0 | 25.91 Comm | 0.040461 | 0.040461 | 0.040461 | 0.0 | 3.51 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.06 Other | | 0.06496 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 532 Dangerous builds = 475 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914148 -515.57783 -515.57783 -590.11842 -287.83372 349.93456 -1832.4561 -515.57783 0 914200 -515.58838 -515.58838 65.669382 52.190464 27.610531 117.20715 -515.58838 0 914300 -515.58855 -515.58855 -0.25283875 5.3460197 -10.807555 4.7030188 -515.58855 0 914400 -515.58856 -515.58856 -2.4008248 -1.0684396 -1.6701567 -4.4638782 -515.58856 0 914500 -515.58856 -515.58856 -0.098826135 -0.099398842 0.069431288 -0.26651085 -515.58856 0 914600 -515.58856 -515.58856 0.0061108516 0.12675355 -0.023702758 -0.084718241 -515.58856 0 914700 -515.58856 -515.58856 -0.00019338348 -0.0012547105 -3.7161102e-05 0.00071172115 -515.58856 0 914800 -515.58856 -515.58856 -5.3026701e-05 0.00013660325 0.00018796304 -0.0004836464 -515.58856 0 914900 -515.58856 -515.58856 -1.3694188e-07 -3.8169731e-07 -3.736534e-07 3.4452506e-07 -515.58856 0 914999 -515.58856 -515.58856 1.2244468e-08 1.3497485e-08 1.2552154e-08 1.0683766e-08 -515.58856 0 Loop time of 1.01747 on 1 procs for 851 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 = -515.577830677 -515.588560803 -515.588560803 Force two-norm initial, final = 1.59239 1.85336e-11 Force max component initial, final = 1.44585 1.06469e-11 Final line search alpha, max atom move = 1 1.06469e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80736 | 0.80736 | 0.80736 | 0.0 | 79.35 Neigh | 0.099856 | 0.099856 | 0.099856 | 0.0 | 9.81 Comm | 0.028481 | 0.028481 | 0.028481 | 0.0 | 2.80 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.08 Other | | 0.08082 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20146 ave 20146 max 20146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20146 Ave neighs/atom = 173.672 Neighbor list builds = 110 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 : 914999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914999 -515.7181 -515.7181 -496.74737 -420.52276 415.05518 -1484.7745 -515.7181 0 915000 -515.71847 -515.71847 416.01756 334.41941 629.13456 284.49872 -515.71847 0 915100 -515.72616 -515.72616 13.006494 31.296333 5.3625803 2.3605675 -515.72616 0 915200 -515.72619 -515.72619 1.2212474 9.0762788 4.8091647 -10.221701 -515.72619 0 915300 -515.72619 -515.72619 0.19492814 -0.27094144 -0.39185975 1.2475856 -515.72619 0 915400 -515.72619 -515.72619 -0.043660314 -0.053282399 -0.0024634645 -0.075235078 -515.72619 0 915500 -515.72619 -515.72619 -0.0017432601 -0.0019571738 -0.00072548726 -0.0025471194 -515.72619 0 915600 -515.72619 -515.72619 -1.3547732e-06 5.299072e-06 -2.1684716e-06 -7.1949201e-06 -515.72619 0 915700 -515.72619 -515.72619 -4.485515e-08 -5.2455687e-08 -3.3858634e-08 -4.825113e-08 -515.72619 0 915724 -515.72619 -515.72619 -5.4574104e-09 4.5689708e-09 -4.1528363e-09 -1.6788366e-08 -515.72619 0 Loop time of 0.80296 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 = -515.71810077 -515.726192939 -515.726192939 Force two-norm initial, final = 1.35039 1.97711e-11 Force max component initial, final = 1.17122 1.3245e-11 Final line search alpha, max atom move = 1 1.3245e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64719 | 0.64719 | 0.64719 | 0.0 | 80.60 Neigh | 0.065071 | 0.065071 | 0.065071 | 0.0 | 8.10 Comm | 0.024781 | 0.024781 | 0.024781 | 0.0 | 3.09 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.08 Other | | 0.06509 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20166 ave 20166 max 20166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20166 Ave neighs/atom = 173.845 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 : 915724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915724 -515.81389 -515.81389 -289.13848 -437.05199 512.79168 -943.15513 -515.81389 0 915800 -515.81808 -515.81808 20.281237 17.561011 71.843843 -28.561143 -515.81808 0 915900 -515.81812 -515.81812 18.706417 6.2151724 7.2160074 42.688072 -515.81812 0 916000 -515.81814 -515.81814 -4.4977557 -6.1550558 -6.2193426 -1.1188686 -515.81814 0 916100 -515.81814 -515.81814 -0.23193174 -0.42729987 -0.17601267 -0.092482671 -515.81814 0 916200 -515.81815 -515.81815 -0.48233424 -1.4245313 0.79044533 -0.81291676 -515.81815 0 916300 -515.81815 -515.81815 -0.093546121 -0.23781078 0.036471661 -0.079299244 -515.81815 0 916400 -515.81815 -515.81815 -0.054486734 -0.10687728 0.017154179 -0.073737101 -515.81815 0 916500 -515.81815 -515.81815 -0.019165342 0.0011725263 -0.039552291 -0.019116261 -515.81815 0 916600 -515.81815 -515.81815 -0.00021673932 -0.00029367309 -0.00036971162 1.3166747e-05 -515.81815 0 916700 -515.81815 -515.81815 -1.3157247e-07 7.872267e-07 8.1107603e-07 -1.9930202e-06 -515.81815 0 916800 -515.81815 -515.81815 9.7732807e-08 1.1910252e-07 1.1216912e-07 6.1926777e-08 -515.81815 0 916817 -515.81815 -515.81815 2.116295e-09 6.0987475e-09 9.4214666e-10 -6.9200908e-10 -515.81815 0 Loop time of 1.24382 on 1 procs for 1093 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 = -515.813891745 -515.81814609 -515.81814609 Force two-norm initial, final = 0.978824 2.1301e-11 Force max component initial, final = 0.743823 8.0627e-12 Final line search alpha, max atom move = 1 8.0627e-12 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98004 | 0.98004 | 0.98004 | 0.0 | 78.79 Neigh | 0.12422 | 0.12422 | 0.12422 | 0.0 | 9.99 Comm | 0.039779 | 0.039779 | 0.039779 | 0.0 | 3.20 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.02 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.09 Other | | 0.0985 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20150 ave 20150 max 20150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20150 Ave neighs/atom = 173.707 Neighbor list builds = 262 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916817 -515.85474 -515.85474 34.142037 -385.69805 643.3123 -155.18814 -515.85474 0 916900 -515.85584 -515.85584 10.464133 -1.7168895 -3.1068181 36.216106 -515.85584 0 917000 -515.85586 -515.85586 -0.082403522 -19.968744 7.446885 12.274649 -515.85586 0 917100 -515.85586 -515.85586 0.4044489 0.76708294 -0.027776896 0.47404065 -515.85586 0 917200 -515.85586 -515.85586 0.0038025 0.0043624499 -0.025794455 0.032839505 -515.85586 0 917255 -515.85586 -515.85586 -0.0033818003 -0.0028186724 -0.0030985868 -0.0042281418 -515.85586 0 Loop time of 0.50533 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 = -515.854741377 -515.855859417 -515.855859417 Force two-norm initial, final = 0.630749 5.92331e-06 Force max component initial, final = 0.507295 3.33446e-06 Final line search alpha, max atom move = 1 3.33446e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39128 | 0.39128 | 0.39128 | 0.0 | 77.43 Neigh | 0.057286 | 0.057286 | 0.057286 | 0.0 | 11.34 Comm | 0.016463 | 0.016463 | 0.016463 | 0.0 | 3.26 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.08 Other | | 0.03982 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4390 ave 4390 max 4390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20150 ave 20150 max 20150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20150 Ave neighs/atom = 173.707 Neighbor list builds = 114 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 : 917255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917255 -515.84363 -515.84363 232.2578 -490.91644 727.67181 460.01801 -515.84363 0 917300 -515.84441 -515.84441 -45.617836 -3.5273736 -99.526431 -33.799704 -515.84441 0 917400 -515.84442 -515.84442 0.098026548 -0.61071565 0.07145815 0.83333715 -515.84442 0 917500 -515.84442 -515.84442 0.065576992 -0.10528753 0.10495151 0.197067 -515.84442 0 917600 -515.84442 -515.84442 0.00082896787 0.00088355501 0.0012964162 0.00030693244 -515.84442 0 917700 -515.84442 -515.84442 -3.7924782e-09 -2.7453631e-08 7.1906723e-09 8.8855242e-09 -515.84442 0 917736 -515.84442 -515.84442 -2.8461419e-09 1.3448903e-08 -2.3294793e-08 1.3074645e-09 -515.84442 0 Loop time of 0.488433 on 1 procs for 481 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 = -515.84362913 -515.844419178 -515.844419178 Force two-norm initial, final = 0.79361 4.17815e-11 Force max component initial, final = 0.573838 1.83665e-11 Final line search alpha, max atom move = 1 1.83665e-11 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41781 | 0.41781 | 0.41781 | 0.0 | 85.54 Neigh | 0.014411 | 0.014411 | 0.014411 | 0.0 | 2.95 Comm | 0.014099 | 0.014099 | 0.014099 | 0.0 | 2.89 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.09 Other | | 0.04156 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20150 ave 20150 max 20150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20150 Ave neighs/atom = 173.707 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 : 917736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917736 -515.79681 -515.79681 202.90227 -746.75095 712.12896 643.3288 -515.79681 0 917800 -515.79844 -515.79844 -3.846143 -11.686597 7.0564516 -6.9082834 -515.79844 0 917900 -515.79845 -515.79845 -1.1939561 -4.1823862 -2.1157528 2.7162708 -515.79845 0 918000 -515.79845 -515.79845 0.13941886 1.6391733 0.853582 -2.0744988 -515.79845 0 918100 -515.79845 -515.79845 0.30491642 0.70471002 0.71913634 -0.50909709 -515.79845 0 918200 -515.79845 -515.79845 -0.095790315 -0.023037521 -0.33797943 0.07364601 -515.79845 0 918238 -515.79845 -515.79845 0.00034109947 -0.0013299227 0.025713821 -0.0233606 -515.79845 0 Loop time of 0.509977 on 1 procs for 502 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 = -515.796809588 -515.798454369 -515.798454369 Force two-norm initial, final = 0.982094 2.81405e-05 Force max component initial, final = 0.588946 2.0275e-05 Final line search alpha, max atom move = 1 2.0275e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42724 | 0.42724 | 0.42724 | 0.0 | 83.78 Neigh | 0.024949 | 0.024949 | 0.024949 | 0.0 | 4.89 Comm | 0.015078 | 0.015078 | 0.015078 | 0.0 | 2.96 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.09 Other | | 0.04215 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 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 : 918238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918238 -515.7283 -515.7283 85.394074 -943.9407 639.28909 560.83383 -515.7283 0 918300 -515.72999 -515.72999 11.558978 -2.2103376 30.254142 6.6331302 -515.72999 0 918400 -515.72999 -515.72999 -1.3894973 -1.6684765 -0.74134109 -1.7586744 -515.72999 0 918500 -515.72999 -515.72999 0.080345083 0.21219142 -0.0076432173 0.036487042 -515.72999 0 918593 -515.72999 -515.72999 0.015996326 0.016647644 0.013365843 0.017975489 -515.72999 0 Loop time of 0.357535 on 1 procs for 355 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 = -515.728300671 -515.729994235 -515.729994235 Force two-norm initial, final = 1.0278 2.51475e-05 Force max component initial, final = 0.744519 1.41761e-05 Final line search alpha, max atom move = 1 1.41761e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30081 | 0.30081 | 0.30081 | 0.0 | 84.14 Neigh | 0.016955 | 0.016955 | 0.016955 | 0.0 | 4.74 Comm | 0.010456 | 0.010456 | 0.010456 | 0.0 | 2.92 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.08 Other | | 0.02895 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20186 ave 20186 max 20186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20186 Ave neighs/atom = 174.017 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 : 918593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918593 -515.64667 -515.64667 112.86255 -797.00874 563.70838 571.88801 -515.64667 0 918600 -515.64824 -515.64824 69.883318 6.2996499 110.62227 92.728039 -515.64824 0 918700 -515.64842 -515.64842 1.1001818 0.22766351 -0.5326906 3.6055726 -515.64842 0 918800 -515.64842 -515.64842 1.4755897 0.96159157 0.44164706 3.0235306 -515.64842 0 918900 -515.64842 -515.64842 0.028560224 0.075629752 0.039477947 -0.029427026 -515.64842 0 919000 -515.64842 -515.64842 0.082950628 0.1008544 0.037472578 0.1105249 -515.64842 0 919100 -515.64842 -515.64842 0.00058724422 -0.00022368764 0.00065667333 0.001328747 -515.64842 0 919111 -515.64842 -515.64842 -1.2787897e-05 3.656149e-05 2.2124867e-05 -9.7050048e-05 -515.64842 0 Loop time of 0.607183 on 1 procs for 518 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 = -515.646666637 -515.648417391 -515.648417391 Force two-norm initial, final = 0.925221 1.79518e-07 Force max component initial, final = 0.628633 7.65395e-08 Final line search alpha, max atom move = 1 7.65395e-08 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51272 | 0.51272 | 0.51272 | 0.0 | 84.44 Neigh | 0.022645 | 0.022645 | 0.022645 | 0.0 | 3.73 Comm | 0.017524 | 0.017524 | 0.017524 | 0.0 | 2.89 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.09 Other | | 0.05363 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20354 ave 20354 max 20354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20354 Ave neighs/atom = 175.466 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 : 919111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919111 -515.55961 -515.55961 265.3276 -395.09868 502.00968 689.0718 -515.55961 0 919200 -515.56156 -515.56156 -4.2872001 -5.1502674 4.9407911 -12.652124 -515.56156 0 919300 -515.56157 -515.56157 -0.033998405 -0.028245981 0.056205643 -0.12995488 -515.56157 0 919400 -515.56157 -515.56157 -0.0096428015 -0.035910004 0.051077282 -0.044095682 -515.56157 0 919500 -515.56157 -515.56157 -0.0065630791 -0.0083307092 -0.0086428629 -0.0027156652 -515.56157 0 919574 -515.56157 -515.56157 4.8262681e-06 4.30356e-06 5.1257328e-06 5.0495113e-06 -515.56157 0 Loop time of 0.492253 on 1 procs for 463 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 = -515.559612158 -515.561566373 -515.561566373 Force two-norm initial, final = 0.785363 6.62681e-09 Force max component initial, final = 0.543511 4.04275e-09 Final line search alpha, max atom move = 1 4.04275e-09 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41254 | 0.41254 | 0.41254 | 0.0 | 83.81 Neigh | 0.023239 | 0.023239 | 0.023239 | 0.0 | 4.72 Comm | 0.014516 | 0.014516 | 0.014516 | 0.0 | 2.95 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.09 Other | | 0.04144 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20322 ave 20322 max 20322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20322 Ave neighs/atom = 175.19 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 : 919574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919574 -515.47597 -515.47597 440.59198 42.494546 438.89942 840.38196 -515.47597 0 919600 -515.47799 -515.47799 -14.58301 -22.086456 -20.804493 -0.85808235 -515.47799 0 919700 -515.4781 -515.4781 -0.59937785 5.1301445 -6.7629705 -0.16530751 -515.4781 0 919800 -515.47811 -515.47811 -0.40962164 -0.63399023 -0.32486219 -0.27001251 -515.47811 0 919900 -515.47811 -515.47811 -0.14669254 -0.22984379 -0.19726184 -0.012971994 -515.47811 0 920000 -515.47811 -515.47811 0.026948084 -0.012732986 -0.022225867 0.1158031 -515.47811 0 920058 -515.47811 -515.47811 0.0012556528 0.026555263 -0.00066953883 -0.022118766 -515.47811 0 Loop time of 0.599469 on 1 procs for 484 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 = -515.475970962 -515.4781061 -515.4781061 Force two-norm initial, final = 0.79225 2.78162e-05 Force max component initial, final = 0.662926 2.09521e-05 Final line search alpha, max atom move = 1 2.09521e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49336 | 0.49336 | 0.49336 | 0.0 | 82.30 Neigh | 0.028738 | 0.028738 | 0.028738 | 0.0 | 4.79 Comm | 0.023443 | 0.023443 | 0.023443 | 0.0 | 3.91 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.08 Other | | 0.05337 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 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 : 920058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920058 -515.40527 -515.40527 498.15606 285.05125 330.94904 878.46788 -515.40527 0 920100 -515.40701 -515.40701 6.8983172 4.5271679 16.064111 0.10367263 -515.40701 0 920200 -515.40706 -515.40706 1.6252659 2.7706455 2.0596689 0.045483341 -515.40706 0 920300 -515.40706 -515.40706 -0.91999388 -1.7265709 -2.4552782 1.4218674 -515.40706 0 920400 -515.40706 -515.40706 -0.020775305 -0.13251507 1.3619683 -1.2917792 -515.40706 0 920500 -515.40706 -515.40706 0.11222664 1.1023311 0.1521056 -0.91775679 -515.40706 0 920600 -515.40706 -515.40706 -0.012572472 0.24279277 -0.14256579 -0.13794439 -515.40706 0 920700 -515.40706 -515.40706 -0.065514009 -0.012078384 -0.084914619 -0.099549024 -515.40706 0 920800 -515.40706 -515.40706 -7.7137098e-06 -8.7962853e-06 -1.6417354e-05 2.0725104e-06 -515.40706 0 920900 -515.40706 -515.40706 4.7559598e-07 7.510061e-08 6.7828534e-07 6.73402e-07 -515.40706 0 920969 -515.40706 -515.40706 2.9571325e-09 3.8634747e-10 -8.8299986e-09 1.7315049e-08 -515.40706 0 Loop time of 1.1407 on 1 procs for 911 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 = -515.405269855 -515.407064626 -515.407064626 Force two-norm initial, final = 0.804985 2.66676e-11 Force max component initial, final = 0.69311 1.36627e-11 Final line search alpha, max atom move = 1 1.36627e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98452 | 0.98452 | 0.98452 | 0.0 | 86.31 Neigh | 0.028304 | 0.028304 | 0.028304 | 0.0 | 2.48 Comm | 0.028698 | 0.028698 | 0.028698 | 0.0 | 2.52 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.08 Other | | 0.09812 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 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 : 920969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920969 -515.35639 -515.35639 390.48455 261.26831 185.16787 725.01747 -515.35639 0 921000 -515.35732 -515.35732 -31.742244 -18.647405 -32.509335 -44.069991 -515.35732 0 921100 -515.35737 -515.35737 -0.53222362 1.200355 -0.77081836 -2.0262075 -515.35737 0 921200 -515.35737 -515.35737 0.86850436 1.2314297 0.58735645 0.78672696 -515.35737 0 921300 -515.35737 -515.35737 -0.037414583 -0.45052524 0.093321694 0.2449598 -515.35737 0 921400 -515.35737 -515.35737 -4.3059824e-05 -1.5078351e-05 -6.6093642e-05 -4.8007479e-05 -515.35737 0 921497 -515.35737 -515.35737 8.0511041e-07 -4.9312872e-06 6.4812003e-06 8.6541814e-07 -515.35737 0 Loop time of 0.473485 on 1 procs for 528 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 = -515.356394721 -515.357368979 -515.357368979 Force two-norm initial, final = 0.642543 7.54776e-09 Force max component initial, final = 0.572179 5.11624e-09 Final line search alpha, max atom move = 1 5.11624e-09 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40495 | 0.40495 | 0.40495 | 0.0 | 85.53 Neigh | 0.015862 | 0.015862 | 0.015862 | 0.0 | 3.35 Comm | 0.013683 | 0.013683 | 0.013683 | 0.0 | 2.89 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.09 Other | | 0.03846 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 921497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921497 -515.33627 -515.33627 223.3511 160.87128 31.380613 477.80141 -515.33627 0 921500 -515.33631 -515.33631 133.27603 53.023077 130.3552 216.44982 -515.33631 0 921600 -515.33661 -515.33661 3.5525993 -1.8741102 7.2385923 5.2933159 -515.33661 0 921700 -515.33661 -515.33661 -0.10719652 -0.16903474 -0.0035081965 -0.14904663 -515.33661 0 921800 -515.33661 -515.33661 -0.169665 -0.16618104 -0.14736837 -0.1954456 -515.33661 0 921900 -515.33661 -515.33661 0.0042162461 0.0073205402 0.0043464528 0.00098174541 -515.33661 0 922000 -515.33661 -515.33661 2.0703845e-06 1.8488925e-05 -6.1919126e-06 -6.0858591e-06 -515.33661 0 922066 -515.33661 -515.33661 5.7774814e-08 1.4446112e-07 2.7910331e-08 9.5298762e-10 -515.33661 0 Loop time of 0.61738 on 1 procs for 569 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 = -515.336269716 -515.336609878 -515.336609878 Force two-norm initial, final = 0.404839 2.98153e-10 Force max component initial, final = 0.377154 1.14037e-10 Final line search alpha, max atom move = 1 1.14037e-10 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52708 | 0.52708 | 0.52708 | 0.0 | 85.37 Neigh | 0.017296 | 0.017296 | 0.017296 | 0.0 | 2.80 Comm | 0.017807 | 0.017807 | 0.017807 | 0.0 | 2.88 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.09 Other | | 0.0545 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 922066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922066 -515.3463 -515.3463 35.288819 38.37956 -114.51062 181.99752 -515.3463 0 922100 -515.3465 -515.3465 2.5578163 7.6348839 2.0852115 -2.0466466 -515.3465 0 922200 -515.34651 -515.34651 -0.7829568 -6.293141 -0.94137906 4.8856497 -515.34651 0 922300 -515.34651 -515.34651 -0.17321798 -0.29431708 0.43237617 -0.65771305 -515.34651 0 922400 -515.34651 -515.34651 0.33638462 0.37100088 0.50553742 0.13261555 -515.34651 0 922500 -515.34651 -515.34651 -0.039886042 0.09194024 0.054771269 -0.26636964 -515.34651 0 922600 -515.34651 -515.34651 -0.011241461 -0.030434165 -0.042404241 0.039114022 -515.34651 0 922700 -515.34651 -515.34651 -0.0028436818 -0.0028625636 -0.0021167163 -0.0035517656 -515.34651 0 922735 -515.34651 -515.34651 0.0010863689 0.00074219823 0.0004313186 0.0020855898 -515.34651 0 Loop time of 0.753377 on 1 procs for 669 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 = -515.346299538 -515.346512108 -515.346512108 Force two-norm initial, final = 0.185456 4.35465e-06 Force max component initial, final = 0.143677 1.64639e-06 Final line search alpha, max atom move = 1 1.64639e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64063 | 0.64063 | 0.64063 | 0.0 | 85.03 Neigh | 0.016657 | 0.016657 | 0.016657 | 0.0 | 2.21 Comm | 0.019953 | 0.019953 | 0.019953 | 0.0 | 2.65 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.08 Other | | 0.07538 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 922735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922735 -515.38021 -515.38021 -238.64974 -214.49206 -263.25095 -238.20622 -515.38021 0 922800 -515.38086 -515.38086 -9.5077234 -10.627807 -8.3130311 -9.5823324 -515.38086 0 922900 -515.38087 -515.38087 0.64793014 1.7352158 0.82028114 -0.61170653 -515.38087 0 923000 -515.38087 -515.38087 0.21823108 -0.0070363806 0.278533 0.38319663 -515.38087 0 923100 -515.38087 -515.38087 -0.26880303 -0.27649954 -0.20079331 -0.32911623 -515.38087 0 923200 -515.38087 -515.38087 0.049452245 0.040130614 0.048492695 0.059733426 -515.38087 0 923300 -515.38087 -515.38087 -0.072821544 -0.01866858 -0.10081351 -0.098982538 -515.38087 0 923400 -515.38087 -515.38087 0.00077867384 0.00010885537 0.00073945954 0.0014877066 -515.38087 0 923500 -515.38087 -515.38087 6.2349404e-07 -3.2974791e-06 -9.7798209e-07 6.1459433e-06 -515.38087 0 923600 -515.38087 -515.38087 7.2099216e-08 8.6050161e-10 1.5803863e-07 5.7398519e-08 -515.38087 0 923602 -515.38087 -515.38087 -6.9243469e-10 2.7112369e-10 -4.1227138e-09 1.7742861e-09 -515.38087 0 Loop time of 0.960975 on 1 procs for 867 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 = -515.380214095 -515.380871924 -515.380871924 Force two-norm initial, final = 0.356945 1.28661e-11 Force max component initial, final = 0.207826 3.26769e-12 Final line search alpha, max atom move = 1 3.26769e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8198 | 0.8198 | 0.8198 | 0.0 | 85.31 Neigh | 0.023662 | 0.023662 | 0.023662 | 0.0 | 2.46 Comm | 0.026865 | 0.026865 | 0.026865 | 0.0 | 2.80 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.09 Other | | 0.08959 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 923602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923602 -515.42962 -515.42962 -445.87907 -352.13641 -399.16585 -586.33496 -515.42962 0 923700 -515.43111 -515.43111 14.307917 7.2282995 16.779635 18.915815 -515.43111 0 923800 -515.43112 -515.43112 -5.4610501 -12.061549 -9.4829202 5.1613192 -515.43112 0 923900 -515.43113 -515.43113 -5.7655722 -4.8265777 -5.3782162 -7.0919227 -515.43113 0 924000 -515.43113 -515.43113 -0.24297169 0.15875159 -0.29404618 -0.59362048 -515.43113 0 924095 -515.43113 -515.43113 -0.065608634 -0.089780616 -0.09615295 -0.010892337 -515.43113 0 Loop time of 0.622247 on 1 procs for 493 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 = -515.429621205 -515.431132314 -515.431132314 Force two-norm initial, final = 0.659425 0.000123106 Force max component initial, final = 0.462828 7.58834e-05 Final line search alpha, max atom move = 1 7.58834e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45955 | 0.45955 | 0.45955 | 0.0 | 73.85 Neigh | 0.08571 | 0.08571 | 0.08571 | 0.0 | 13.77 Comm | 0.020094 | 0.020094 | 0.020094 | 0.0 | 3.23 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.08 Other | | 0.05633 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20250 ave 20250 max 20250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20250 Ave neighs/atom = 174.569 Neighbor list builds = 152 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924095 -515.48859 -515.48859 -479.65226 -186.50449 -494.01872 -758.43356 -515.48859 0 924100 -515.49022 -515.49022 1.8667061 128.40227 -107.00497 -15.797178 -515.49022 0 924200 -515.4907 -515.4907 1.5473639 1.7979527 1.2084443 1.6356945 -515.4907 0 924300 -515.49071 -515.49071 0.072655815 0.63106954 -0.52618137 0.11307927 -515.49071 0 924400 -515.49071 -515.49071 0.1285694 0.24889017 0.12172023 0.015097793 -515.49071 0 924500 -515.49071 -515.49071 0.0045001708 0.0015418208 0.0025025316 0.00945616 -515.49071 0 924600 -515.49071 -515.49071 -4.3024752e-07 -1.7962819e-06 7.7709512e-07 -2.715558e-07 -515.49071 0 924644 -515.49071 -515.49071 2.3642025e-08 2.5650232e-08 1.8603148e-08 2.6672694e-08 -515.49071 0 Loop time of 0.620051 on 1 procs for 549 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 = -515.488587794 -515.490705148 -515.490705148 Force two-norm initial, final = 0.768822 5.47306e-11 Force max component initial, final = 0.598533 2.10472e-11 Final line search alpha, max atom move = 1 2.10472e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51345 | 0.51345 | 0.51345 | 0.0 | 82.81 Neigh | 0.035404 | 0.035404 | 0.035404 | 0.0 | 5.71 Comm | 0.018373 | 0.018373 | 0.018373 | 0.0 | 2.96 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.08 Other | | 0.05218 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20266 ave 20266 max 20266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20266 Ave neighs/atom = 174.707 Neighbor list builds = 66 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 : 924644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924644 -515.55151 -515.55151 -394.13028 182.31753 -558.4386 -806.26977 -515.55151 0 924700 -515.55376 -515.55376 -17.853629 2.3797785 -2.0890651 -53.851601 -515.55376 0 924800 -515.55382 -515.55382 16.111152 20.397442 18.587069 9.3489461 -515.55382 0 924900 -515.55383 -515.55383 -15.469253 -19.405408 -18.484139 -8.518213 -515.55383 0 925000 -515.55383 -515.55383 -0.3018998 -0.63649067 -0.019795594 -0.24941312 -515.55383 0 925100 -515.55383 -515.55383 -0.084509764 -0.14197903 0.096592634 -0.20814289 -515.55383 0 925200 -515.55383 -515.55383 -0.0087524629 -0.021563867 -0.016792531 0.012099009 -515.55383 0 925300 -515.55383 -515.55383 -0.00019861439 1.2072546e-06 -0.00030811326 -0.00028893718 -515.55383 0 925400 -515.55383 -515.55383 4.8775439e-08 1.2463998e-05 -5.028375e-06 -7.289297e-06 -515.55383 0 925468 -515.55383 -515.55383 -7.3169726e-09 8.9966494e-09 5.5271519e-08 -8.6219086e-08 -515.55383 0 Loop time of 0.967798 on 1 procs for 824 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 = -515.55150818 -515.553833616 -515.553833616 Force two-norm initial, final = 0.825023 9.18449e-11 Force max component initial, final = 0.636117 6.80229e-11 Final line search alpha, max atom move = 1 6.80229e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75866 | 0.75866 | 0.75866 | 0.0 | 78.39 Neigh | 0.10438 | 0.10438 | 0.10438 | 0.0 | 10.78 Comm | 0.030459 | 0.030459 | 0.030459 | 0.0 | 3.15 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.08 Other | | 0.07336 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20274 ave 20274 max 20274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20274 Ave neighs/atom = 174.776 Neighbor list builds = 236 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925468 -515.61239 -515.61239 -296.5022 532.36454 -626.88786 -794.98326 -515.61239 0 925500 -515.61462 -515.61462 -89.523039 -226.77154 -49.14361 7.3460348 -515.61462 0 925600 -515.61473 -515.61473 17.923495 12.296819 24.372521 17.101144 -515.61473 0 925700 -515.61473 -515.61473 4.3990343 6.3470909 2.4832631 4.366749 -515.61473 0 925800 -515.61473 -515.61473 -0.24643828 -0.4239888 0.086696754 -0.40202278 -515.61473 0 925900 -515.61473 -515.61473 -0.0033615183 -0.0048093972 -0.0063458181 0.0010706604 -515.61473 0 926000 -515.61473 -515.61473 -6.7099635e-06 -9.0286741e-05 7.2042133e-05 -1.885282e-06 -515.61473 0 926100 -515.61473 -515.61473 -6.4706285e-08 -1.103964e-07 -1.1350753e-07 2.9785082e-08 -515.61473 0 926163 -515.61473 -515.61473 4.5108878e-08 6.730501e-08 1.2992869e-08 5.5028754e-08 -515.61473 0 Loop time of 0.707752 on 1 procs for 695 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 = -515.612387397 -515.614729349 -515.614729349 Force two-norm initial, final = 0.932608 7.62242e-11 Force max component initial, final = 0.627071 5.30641e-11 Final line search alpha, max atom move = 1 5.30641e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60218 | 0.60218 | 0.60218 | 0.0 | 85.08 Neigh | 0.025559 | 0.025559 | 0.025559 | 0.0 | 3.61 Comm | 0.020404 | 0.020404 | 0.020404 | 0.0 | 2.88 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.09 Other | | 0.05885 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 926163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926163 -515.66462 -515.66462 -254.37531 684.06612 -693.92371 -753.26835 -515.66462 0 926200 -515.66671 -515.66671 -9.676247 10.123904 42.628696 -81.781342 -515.66671 0 926300 -515.66686 -515.66686 -12.052359 -9.9493615 -11.24964 -14.958075 -515.66686 0 926400 -515.66686 -515.66686 -0.15812335 -0.36887669 -0.14046009 0.034966721 -515.66686 0 926500 -515.66686 -515.66686 0.081776741 -0.049447502 0.098573693 0.19620403 -515.66686 0 926600 -515.66686 -515.66686 -0.0034869249 -0.0010779876 -0.00062161293 -0.0087611742 -515.66686 0 926700 -515.66686 -515.66686 -0.0004009982 -0.00053950514 -0.0003722125 -0.00029127695 -515.66686 0 926800 -515.66686 -515.66686 3.1048933e-05 0.00014000598 -0.00049541931 0.00044856013 -515.66686 0 926896 -515.66686 -515.66686 1.5657051e-07 -2.4449428e-06 -2.2258954e-06 5.1405498e-06 -515.66686 0 Loop time of 0.754103 on 1 procs for 733 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 = -515.664616105 -515.666858123 -515.666858123 Force two-norm initial, final = 0.995592 7.9256e-09 Force max component initial, final = 0.594056 4.0544e-09 Final line search alpha, max atom move = 1 4.0544e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64419 | 0.64419 | 0.64419 | 0.0 | 85.42 Neigh | 0.028887 | 0.028887 | 0.028887 | 0.0 | 3.83 Comm | 0.021155 | 0.021155 | 0.021155 | 0.0 | 2.81 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.09 Other | | 0.05906 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 926896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926896 -515.69931 -515.69931 -267.12581 590.62467 -728.16955 -663.83255 -515.69931 0 926900 -515.70004 -515.70004 -946.36823 -954.89766 -627.48747 -1256.7196 -515.70004 0 927000 -515.70111 -515.70111 -10.953988 -0.84848614 -29.508521 -2.5049572 -515.70111 0 927100 -515.70111 -515.70111 -1.8845565 -2.5833578 -2.3845318 -0.68578 -515.70111 0 927200 -515.70111 -515.70111 0.68741567 0.33263307 0.53233162 1.1972823 -515.70111 0 927264 -515.70111 -515.70111 -0.055112638 -0.028696702 -0.087876786 -0.048764425 -515.70111 0 Loop time of 0.407696 on 1 procs for 368 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 = -515.699310356 -515.70111466 -515.70111466 Force two-norm initial, final = 0.925448 8.259e-05 Force max component initial, final = 0.57416 6.92983e-05 Final line search alpha, max atom move = 1 6.92983e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31276 | 0.31276 | 0.31276 | 0.0 | 76.71 Neigh | 0.052191 | 0.052191 | 0.052191 | 0.0 | 12.80 Comm | 0.011848 | 0.011848 | 0.011848 | 0.0 | 2.91 Output | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.02 Modify | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.08 Other | | 0.03051 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 927264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927264 -515.70233 -515.70233 -105.23953 555.94194 -696.6658 -174.99473 -515.70233 0 927300 -515.70325 -515.70325 -47.372649 -44.387369 -44.638047 -53.092532 -515.70325 0 927400 -515.70332 -515.70332 1.9930025 12.701535 12.994714 -19.717242 -515.70332 0 927500 -515.70335 -515.70335 20.004729 20.655925 20.557629 18.800632 -515.70335 0 927600 -515.70338 -515.70338 -2.8970777 -1.6864472 -1.7279821 -5.2768039 -515.70338 0 927700 -515.70338 -515.70338 -2.5936565 -3.9643248 -2.2036123 -1.6130326 -515.70338 0 927800 -515.70338 -515.70338 -0.63024909 -0.3619986 -0.64829731 -0.88045136 -515.70338 0 927900 -515.70338 -515.70338 0.10363847 0.0083366404 0.15841929 0.14415948 -515.70338 0 928000 -515.70338 -515.70338 -0.0017991741 -0.002462757 -0.0022708065 -0.00066395875 -515.70338 0 928053 -515.70338 -515.70338 1.9969913e-05 0.00018174845 -0.00078633882 0.00066450011 -515.70338 0 Loop time of 0.920154 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 = -515.702326355 -515.70338487 -515.70338487 Force two-norm initial, final = 0.729249 8.3297e-07 Force max component initial, final = 0.549218 6.20056e-07 Final line search alpha, max atom move = 1 6.20056e-07 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66438 | 0.66438 | 0.66438 | 0.0 | 72.20 Neigh | 0.15263 | 0.15263 | 0.15263 | 0.0 | 16.59 Comm | 0.033047 | 0.033047 | 0.033047 | 0.0 | 3.59 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.08 Other | | 0.06921 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 Neighbor list builds = 346 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928053 -515.65768 -515.65768 308.2808 702.03977 -577.7918 800.59442 -515.65768 0 928100 -515.66064 -515.66064 -11.256981 -84.245101 -10.337719 60.811878 -515.66064 0 928200 -515.66073 -515.66073 0.86317358 0.93640591 -2.2031026 3.8562174 -515.66073 0 928300 -515.66076 -515.66076 3.462554 5.9515362 8.703401 -4.2672752 -515.66076 0 928400 -515.66076 -515.66076 -1.7195649 0.33734027 -3.6491448 -1.84689 -515.66076 0 928500 -515.66076 -515.66076 0.0051012184 -0.0043771192 0.0041650092 0.015515765 -515.66076 0 928600 -515.66076 -515.66076 -0.00027305676 -0.0008902514 -0.0034128171 0.0034838982 -515.66076 0 928700 -515.66076 -515.66076 -9.1651826e-05 5.9371644e-06 -0.00026509528 -1.5797361e-05 -515.66076 0 928706 -515.66076 -515.66076 -0.0001710886 -7.243795e-05 -0.00044230698 1.4791342e-06 -515.66076 0 Loop time of 0.647469 on 1 procs for 653 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 = -515.657677073 -515.660757388 -515.660757388 Force two-norm initial, final = 0.993632 3.58767e-07 Force max component initial, final = 0.631099 3.48832e-07 Final line search alpha, max atom move = 1 3.48832e-07 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54057 | 0.54057 | 0.54057 | 0.0 | 83.49 Neigh | 0.030862 | 0.030862 | 0.030862 | 0.0 | 4.77 Comm | 0.01964 | 0.01964 | 0.01964 | 0.0 | 3.03 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.10 Other | | 0.05563 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 928706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928706 -515.56497 -515.56497 670.10412 779.33088 -428.71883 1659.7003 -515.56497 0 928800 -515.57296 -515.57296 2.6129626 5.0303543 3.58955 -0.78101648 -515.57296 0 928900 -515.573 -515.573 -0.80179099 -0.91130974 -1.6570647 0.16300144 -515.573 0 929000 -515.573 -515.573 0.11457594 -0.54824676 1.2036688 -0.31169419 -515.573 0 929100 -515.573 -515.573 -0.0019137108 -0.001843145 -0.074748623 0.070850635 -515.573 0 929200 -515.573 -515.573 0.00084342332 0.00074440016 0.00079394995 0.00099191984 -515.573 0 929300 -515.573 -515.573 4.8479568e-06 1.2798291e-05 3.8646134e-06 -2.119034e-06 -515.573 0 929400 -515.573 -515.573 -1.3571662e-08 6.0418304e-09 -5.6117365e-09 -4.1145079e-08 -515.573 0 929418 -515.573 -515.573 -2.2138242e-07 -3.7644578e-07 -2.8828065e-07 5.7917584e-10 -515.573 0 Loop time of 0.752299 on 1 procs for 712 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 = -515.564966682 -515.573003342 -515.573003342 Force two-norm initial, final = 1.557 3.88559e-10 Force max component initial, final = 1.30854 2.96859e-10 Final line search alpha, max atom move = 1 2.96859e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6137 | 0.6137 | 0.6137 | 0.0 | 81.58 Neigh | 0.051312 | 0.051312 | 0.051312 | 0.0 | 6.82 Comm | 0.023415 | 0.023415 | 0.023415 | 0.0 | 3.11 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.09 Other | | 0.06308 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 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 : 929418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929418 -515.43887 -515.43887 826.13748 691.6235 -325.6576 2112.4466 -515.43887 0 929500 -515.45056 -515.45056 20.844044 -1.4355153 12.676152 51.291496 -515.45056 0 929600 -515.45064 -515.45064 1.789721 1.1778865 13.42808 -9.2368031 -515.45064 0 929700 -515.45065 -515.45065 -2.5209532 1.816703 -5.8558299 -3.5237326 -515.45065 0 929800 -515.45065 -515.45065 -0.053225197 -0.12831691 -0.053012393 0.021653707 -515.45065 0 929900 -515.45065 -515.45065 0.00058647522 6.2590558e-06 -0.008392541 0.010145708 -515.45065 0 929970 -515.45065 -515.45065 -0.00038675147 -0.00050376505 -0.00048617396 -0.0001703154 -515.45065 0 Loop time of 0.566735 on 1 procs for 552 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 = -515.438870383 -515.450645846 -515.450645846 Force two-norm initial, final = 1.86905 7.62385e-07 Force max component initial, final = 1.66609 3.97451e-07 Final line search alpha, max atom move = 1 3.97451e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45466 | 0.45466 | 0.45466 | 0.0 | 80.23 Neigh | 0.047476 | 0.047476 | 0.047476 | 0.0 | 8.38 Comm | 0.018033 | 0.018033 | 0.018033 | 0.0 | 3.18 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.08 Other | | 0.04599 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 929970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929970 -515.28976 -515.28976 812.45197 447.01825 -270.19624 2260.5339 -515.28976 0 930000 -515.30201 -515.30201 -13.660371 -25.124129 -15.833977 -0.023008254 -515.30201 0 930100 -515.30273 -515.30273 -6.2670409 -18.558363 7.5816106 -7.8243699 -515.30273 0 930200 -515.30273 -515.30273 0.50138353 0.22334379 3.2996871 -2.0188803 -515.30273 0 930300 -515.30273 -515.30273 -0.3807779 -0.61141509 -0.66297804 0.13205942 -515.30273 0 930400 -515.30273 -515.30273 -0.20605681 -0.22961053 -0.45120948 0.062649583 -515.30273 0 930500 -515.30273 -515.30273 -0.11416776 -0.13880474 -0.014098688 -0.18959985 -515.30273 0 930600 -515.30273 -515.30273 -0.035640155 -0.04300096 -0.060672691 -0.0032468132 -515.30273 0 930661 -515.30273 -515.30273 0.010931977 0.014681988 0.018086548 2.7393892e-05 -515.30273 0 Loop time of 0.726195 on 1 procs for 691 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 = -515.289763919 -515.30273496 -515.30273496 Force two-norm initial, final = 1.94262 2.14093e-05 Force max component initial, final = 1.7836 1.42774e-05 Final line search alpha, max atom move = 1 1.42774e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60298 | 0.60298 | 0.60298 | 0.0 | 83.03 Neigh | 0.038259 | 0.038259 | 0.038259 | 0.0 | 5.27 Comm | 0.021965 | 0.021965 | 0.021965 | 0.0 | 3.02 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.09 Other | | 0.06221 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20050 ave 20050 max 20050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20050 Ave neighs/atom = 172.845 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 : 930661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930661 -515.1234 -515.1234 718.68378 105.4551 -226.08139 2276.6776 -515.1234 0 930700 -515.13618 -515.13618 -29.669182 -38.74976 -31.437628 -18.820158 -515.13618 0 930800 -515.13639 -515.13639 13.92843 14.294612 16.717062 10.773616 -515.13639 0 930900 -515.13639 -515.13639 1.2334969 2.6492567 -0.99160053 2.0428346 -515.13639 0 931000 -515.13639 -515.13639 0.70130611 0.15720153 0.70300514 1.2437117 -515.13639 0 931100 -515.13639 -515.13639 -0.14227893 -0.24867485 -0.19626704 0.018105096 -515.13639 0 931200 -515.13639 -515.13639 -0.21447139 0.073942807 -0.44142599 -0.27593097 -515.13639 0 931300 -515.13639 -515.13639 -0.0094377255 -0.0095653492 -0.028131727 0.0093839001 -515.13639 0 931400 -515.13639 -515.13639 3.9012565e-05 -4.7672235e-05 4.8453586e-05 0.00011625634 -515.13639 0 931489 -515.13639 -515.13639 5.8395219e-08 5.016453e-07 2.9571624e-06 -3.283622e-06 -515.13639 0 Loop time of 0.847956 on 1 procs for 828 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 = -515.123396582 -515.136390878 -515.136390878 Force two-norm initial, final = 1.92781 3.7935e-09 Force max component initial, final = 1.797 2.59139e-09 Final line search alpha, max atom move = 1 2.59139e-09 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71869 | 0.71869 | 0.71869 | 0.0 | 84.76 Neigh | 0.02882 | 0.02882 | 0.02882 | 0.0 | 3.40 Comm | 0.025119 | 0.025119 | 0.025119 | 0.0 | 2.96 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.09 Other | | 0.07438 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 931489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931489 -514.94641 -514.94641 590.91149 -278.13792 -178.20536 2229.0777 -514.94641 0 931500 -514.95755 -514.95755 -115.54277 -46.656285 -327.69536 27.723326 -514.95755 0 931600 -514.95892 -514.95892 8.577065 1.4053337 23.008978 1.3168838 -514.95892 0 931700 -514.95892 -514.95892 -0.11915122 -0.070631083 -0.053522213 -0.23330037 -514.95892 0 931800 -514.95892 -514.95892 -0.11906859 -0.16646478 -0.073451992 -0.117289 -514.95892 0 931900 -514.95892 -514.95892 0.00061153358 0.0023655356 -0.0002293919 -0.00030154293 -514.95892 0 932000 -514.95892 -514.95892 -7.6178948e-05 1.648367e-06 -0.00011226515 -0.00011792006 -514.95892 0 932087 -514.95892 -514.95892 -3.6065684e-07 -4.2611146e-07 -1.5614006e-07 -4.9971899e-07 -514.95892 0 Loop time of 0.589918 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 = -514.946408489 -514.958919916 -514.958919916 Force two-norm initial, final = 1.89962 5.73283e-10 Force max component initial, final = 1.75997 3.94476e-10 Final line search alpha, max atom move = 1 3.94476e-10 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49818 | 0.49818 | 0.49818 | 0.0 | 84.45 Neigh | 0.023041 | 0.023041 | 0.023041 | 0.0 | 3.91 Comm | 0.017541 | 0.017541 | 0.017541 | 0.0 | 2.97 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.09 Other | | 0.05052 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 932087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932087 -514.76775 -514.76775 485.1193 -613.78445 -117.2676 2186.4099 -514.76775 0 932100 -514.77861 -514.77861 211.20665 -299.46039 696.22952 236.85083 -514.77861 0 932200 -514.77975 -514.77975 -14.879286 -17.081434 -17.344051 -10.212373 -514.77975 0 932300 -514.77977 -514.77977 -4.3748752 -5.3471344 -3.5623903 -4.215101 -514.77977 0 932400 -514.77977 -514.77977 -0.11536773 -0.25004654 -0.19626106 0.1002044 -514.77977 0 932500 -514.77977 -514.77977 0.082679905 0.19718192 0.084557662 -0.033699861 -514.77977 0 932600 -514.77977 -514.77977 0.0027896099 0.0026098945 0.0057271894 3.1745649e-05 -514.77977 0 932700 -514.77977 -514.77977 0.00076907143 0.00028314141 0.0012975155 0.00072655744 -514.77977 0 932800 -514.77977 -514.77977 5.0498083e-07 9.8397394e-06 1.0104757e-05 -1.8429553e-05 -514.77977 0 932896 -514.77977 -514.77977 -9.034459e-08 -1.307241e-07 9.4105605e-09 -1.4972023e-07 -514.77977 0 Loop time of 0.772929 on 1 procs for 809 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 = -514.76774913 -514.779766249 -514.779766249 Force two-norm initial, final = 1.9094 1.62397e-10 Force max component initial, final = 1.72671 1.18215e-10 Final line search alpha, max atom move = 1 1.18215e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64684 | 0.64684 | 0.64684 | 0.0 | 83.69 Neigh | 0.038075 | 0.038075 | 0.038075 | 0.0 | 4.93 Comm | 0.023342 | 0.023342 | 0.023342 | 0.0 | 3.02 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.09 Other | | 0.06385 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 932896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932896 -514.59963 -514.59963 443.35553 -778.70478 -55.104103 2163.8755 -514.59963 0 932900 -514.60804 -514.60804 -1619.9547 -1102.4549 -1507.5916 -2249.8176 -514.60804 0 933000 -514.61116 -514.61116 67.841232 63.527044 45.752442 94.244212 -514.61116 0 933100 -514.61118 -514.61118 -2.1244636 -1.1325208 -2.2506031 -2.9902669 -514.61118 0 933200 -514.61118 -514.61118 -0.088538966 -0.054569945 -0.067087828 -0.14395912 -514.61118 0 933300 -514.61118 -514.61118 0.00016000893 -0.0013121335 -0.0016958658 0.0034880261 -514.61118 0 933400 -514.61118 -514.61118 -4.2052308e-05 -4.7369445e-05 -4.8560313e-05 -3.0227166e-05 -514.61118 0 933500 -514.61118 -514.61118 -8.6897566e-07 -7.6733181e-07 -8.425384e-07 -9.9705678e-07 -514.61118 0 933502 -514.61118 -514.61118 -1.4376619e-08 -4.9510444e-07 4.7149646e-07 -1.9521876e-08 -514.61118 0 Loop time of 0.604961 on 1 procs for 606 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 = -514.599628974 -514.611181736 -514.611181736 Force two-norm initial, final = 1.92126 5.56382e-10 Force max component initial, final = 1.70931 3.91323e-10 Final line search alpha, max atom move = 1 3.91323e-10 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50116 | 0.50116 | 0.50116 | 0.0 | 82.84 Neigh | 0.033859 | 0.033859 | 0.033859 | 0.0 | 5.60 Comm | 0.018412 | 0.018412 | 0.018412 | 0.0 | 3.04 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.10 Other | | 0.05081 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19810 ave 19810 max 19810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19810 Ave neighs/atom = 170.776 Neighbor list builds = 79 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 : 933502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933502 -514.45376 -514.45376 432.34555 -726.92586 -38.443801 2062.4063 -514.45376 0 933600 -514.46386 -514.46386 4.1340899 5.2411259 -2.438837 9.5999808 -514.46386 0 933700 -514.46391 -514.46391 -1.923917 -3.9968831 -3.7821742 2.0073062 -514.46391 0 933800 -514.46391 -514.46391 -1.5775662 -1.6937587 -3.0567657 0.017825734 -514.46391 0 933900 -514.46391 -514.46391 -2.0119371 -2.6198338 -3.2416645 -0.17431292 -514.46391 0 934000 -514.46391 -514.46391 -0.1381784 -0.060774041 -0.16769478 -0.18606639 -514.46391 0 934100 -514.46391 -514.46391 -0.085721333 -0.10773324 -0.13765766 -0.011773099 -514.46391 0 934200 -514.46391 -514.46391 0.0019701937 0.00814591 0.0035916286 -0.0058269574 -514.46391 0 934300 -514.46391 -514.46391 -0.00014969476 0.0008136694 0.0022408523 -0.0035036059 -514.46391 0 934400 -514.46391 -514.46391 -3.642449e-07 4.0764829e-06 -5.8125261e-06 6.4330849e-07 -514.46391 0 934425 -514.46391 -514.46391 2.136096e-06 1.9028276e-06 2.0459496e-06 2.4595108e-06 -514.46391 0 Loop time of 1.05245 on 1 procs for 923 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 = -514.453760702 -514.463907626 -514.463907626 Force two-norm initial, final = 1.82135 3.16337e-09 Force max component initial, final = 1.62957 1.94299e-09 Final line search alpha, max atom move = 1 1.94299e-09 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.904 | 0.904 | 0.904 | 0.0 | 85.89 Neigh | 0.035505 | 0.035505 | 0.035505 | 0.0 | 3.37 Comm | 0.028808 | 0.028808 | 0.028808 | 0.0 | 2.74 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.08 Other | | 0.08308 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 934425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934425 -514.33439 -514.33439 416.00175 -527.5238 -53.609659 1829.1387 -514.33439 0 934500 -514.34229 -514.34229 -1.0444492 31.667619 -23.440513 -11.360454 -514.34229 0 934600 -514.34235 -514.34235 1.9841184 -0.76839166 3.7065915 3.0141555 -514.34235 0 934700 -514.34235 -514.34235 -2.5650781 -1.7442336 -3.3875989 -2.563402 -514.34235 0 934800 -514.34235 -514.34235 0.41223659 -0.14681773 -0.23903724 1.6225647 -514.34235 0 934900 -514.34235 -514.34235 0.17209763 0.39593512 0.037112831 0.083244921 -514.34235 0 935000 -514.34235 -514.34235 0.30500849 0.24391009 0.52611491 0.14500046 -514.34235 0 935100 -514.34235 -514.34235 0.32327926 0.29021027 0.026532513 0.653095 -514.34235 0 935200 -514.34235 -514.34235 -0.0048640804 -0.39729186 -0.16841458 0.5511142 -514.34235 0 935300 -514.34235 -514.34235 0.034560304 0.035794536 0.027337251 0.040549125 -514.34235 0 935400 -514.34235 -514.34235 -0.0057396326 -0.0065725439 -0.0053075395 -0.0053388144 -514.34235 0 935500 -514.34235 -514.34235 0.00036125884 8.4345481e-05 0.00010872448 0.00089070656 -514.34235 0 935600 -514.34235 -514.34235 -2.1289073e-07 -3.1821916e-07 -2.3044028e-07 -9.0012735e-08 -514.34235 0 935631 -514.34235 -514.34235 -9.0036144e-09 -4.5702419e-09 -7.237514e-09 -1.5203087e-08 -514.34235 0 Loop time of 1.22775 on 1 procs for 1206 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 = -514.334388773 -514.342350952 -514.342350952 Force two-norm initial, final = 1.58781 1.66952e-11 Force max component initial, final = 1.44565 1.20142e-11 Final line search alpha, max atom move = 1 1.20142e-11 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0554 | 1.0554 | 1.0554 | 0.0 | 85.97 Neigh | 0.027054 | 0.027054 | 0.027054 | 0.0 | 2.20 Comm | 0.036245 | 0.036245 | 0.036245 | 0.0 | 2.95 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.09 Other | | 0.1077 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 935631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935631 -514.37169 -514.37169 -129.30618 -25.245202 71.000801 -433.67413 -514.37169 0 935700 -514.37215 -514.37215 0.74409178 -2.6982471 -0.89621204 5.8267345 -514.37215 0 935800 -514.37216 -514.37216 0.20485159 -0.13024716 0.24041263 0.50438929 -514.37216 0 935900 -514.37216 -514.37216 0.23987536 0.25654284 0.22820739 0.23487585 -514.37216 0 936000 -514.37216 -514.37216 1.1948593 1.609009 0.90322252 1.0723462 -514.37216 0 936100 -514.37216 -514.37216 -0.091971995 -0.021989181 -0.142393 -0.1115338 -514.37216 0 936200 -514.37216 -514.37216 0.00040524832 -0.00048588198 -0.0036438084 0.0053454353 -514.37216 0 936300 -514.37216 -514.37216 1.890894e-05 0.00019258684 -9.1537074e-05 -4.4322947e-05 -514.37216 0 936335 -514.37216 -514.37216 6.5101802e-07 5.6817713e-06 1.7479056e-05 -2.1207773e-05 -514.37216 0 Loop time of 0.890689 on 1 procs for 704 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 = -514.37168567 -514.372158244 -514.372158244 Force two-norm initial, final = 0.367032 2.25156e-08 Force max component initial, final = 0.342845 1.67662e-08 Final line search alpha, max atom move = 1 1.67662e-08 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76221 | 0.76221 | 0.76221 | 0.0 | 85.58 Neigh | 0.029548 | 0.029548 | 0.029548 | 0.0 | 3.32 Comm | 0.036824 | 0.036824 | 0.036824 | 0.0 | 4.13 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.07 Other | | 0.06129 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 936335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936335 -514.26758 -514.26758 366.09109 -299.87331 -76.523078 1474.6696 -514.26758 0 936400 -514.27294 -514.27294 -2.9793406 -2.188693 14.129969 -20.879298 -514.27294 0 936500 -514.27301 -514.27301 -0.80178146 4.1608596 -5.8271497 -0.73905423 -514.27301 0 936600 -514.27302 -514.27302 0.28822621 3.1797985 -0.28134377 -2.0337761 -514.27302 0 936700 -514.27302 -514.27302 -0.010737188 -0.0033818196 -0.018302897 -0.010526847 -514.27302 0 936800 -514.27302 -514.27302 -9.829695e-05 6.7057034e-05 -6.7290028e-05 -0.00029465786 -514.27302 0 936900 -514.27302 -514.27302 -1.6482131e-06 7.4502056e-06 -7.1336914e-06 -5.2611536e-06 -514.27302 0 936983 -514.27302 -514.27302 1.1206192e-08 -6.4273468e-08 5.9388021e-08 3.8504024e-08 -514.27302 0 Loop time of 0.752342 on 1 procs for 648 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 = -514.26757753 -514.273016018 -514.273016018 Force two-norm initial, final = 1.2636 7.74798e-11 Force max component initial, final = 1.16571 5.08238e-11 Final line search alpha, max atom move = 1 5.08238e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62333 | 0.62333 | 0.62333 | 0.0 | 82.85 Neigh | 0.037195 | 0.037195 | 0.037195 | 0.0 | 4.94 Comm | 0.02091 | 0.02091 | 0.02091 | 0.0 | 2.78 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.08 Other | | 0.07017 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 936983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936983 -514.19317 -514.19317 304.727 -133.12035 -51.119951 1098.4213 -514.19317 0 937000 -514.19633 -514.19633 14.183923 -18.273439 26.26468 34.560529 -514.19633 0 937100 -514.19651 -514.19651 -2.8133855 -11.28878 -4.1386719 6.9872954 -514.19651 0 937200 -514.19652 -514.19652 -0.012004254 3.4088346 2.2665378 -5.7113852 -514.19652 0 937300 -514.19652 -514.19652 7.2952579 8.4548208 8.9627081 4.4682449 -514.19652 0 937400 -514.19653 -514.19653 -1.8652223 -2.7388747 -1.8919575 -0.96483472 -514.19653 0 937500 -514.19653 -514.19653 -0.68869256 -0.23605505 -1.2874408 -0.54258179 -514.19653 0 937600 -514.19653 -514.19653 -0.33765786 -0.50431069 -0.28407523 -0.22458765 -514.19653 0 937700 -514.19653 -514.19653 -0.010737448 -0.0032116044 -0.0066024388 -0.0223983 -514.19653 0 937800 -514.19653 -514.19653 -0.001421164 -0.00067371664 -0.0019470137 -0.0016427617 -514.19653 0 937900 -514.19653 -514.19653 -3.0655133e-08 2.9112415e-07 -3.1187177e-07 -7.121778e-08 -514.19653 0 937929 -514.19653 -514.19653 1.9924317e-08 -1.5219001e-08 4.748925e-08 2.7502701e-08 -514.19653 0 Loop time of 1.23698 on 1 procs for 946 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 = -514.193170328 -514.196526038 -514.196526038 Force two-norm initial, final = 0.93853 7.27826e-11 Force max component initial, final = 0.868495 3.75556e-11 Final line search alpha, max atom move = 1 3.75556e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0166 | 1.0166 | 1.0166 | 0.0 | 82.19 Neigh | 0.071573 | 0.071573 | 0.071573 | 0.0 | 5.79 Comm | 0.047418 | 0.047418 | 0.047418 | 0.0 | 3.83 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.07 Other | | 0.1003 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 152 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937929 -514.13819 -514.13819 204.85931 -54.422445 -30.775914 699.7763 -514.13819 0 938000 -514.1397 -514.1397 -45.730491 -15.893297 -53.82196 -67.476216 -514.1397 0 938100 -514.13971 -514.13971 0.069122652 0.31861844 -0.27596789 0.16471741 -514.13971 0 938200 -514.13972 -514.13972 -0.0097072744 0.0079591164 0.059480831 -0.09656177 -514.13972 0 938300 -514.13972 -514.13972 0.00013386071 -0.00042506987 0.00089515745 -6.850546e-05 -514.13972 0 938400 -514.13972 -514.13972 1.0755165e-05 1.1320566e-05 1.624164e-05 4.7032877e-06 -514.13972 0 938449 -514.13972 -514.13972 -6.5322743e-10 -3.8547207e-09 8.2332552e-09 -6.3382167e-09 -514.13972 0 Loop time of 0.669148 on 1 procs for 520 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 = -514.138191711 -514.139715029 -514.139715029 Force two-norm initial, final = 0.603498 1.40148e-11 Force max component initial, final = 0.553401 6.51186e-12 Final line search alpha, max atom move = 1 6.51186e-12 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54641 | 0.54641 | 0.54641 | 0.0 | 81.66 Neigh | 0.025024 | 0.025024 | 0.025024 | 0.0 | 3.74 Comm | 0.033815 | 0.033815 | 0.033815 | 0.0 | 5.05 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.08 Other | | 0.06328 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 938449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938449 -514.10115 -514.10115 139.10977 -9.5050411 -15.588749 442.4231 -514.10115 0 938500 -514.10178 -514.10178 1.4055497 -5.4250908 13.243547 -3.6018067 -514.10178 0 938600 -514.10178 -514.10178 -0.5025318 0.050642624 -0.88844007 -0.66979795 -514.10178 0 938700 -514.10178 -514.10178 -0.47350393 -1.0901468 -0.17130952 -0.15905545 -514.10178 0 938800 -514.10178 -514.10178 -0.36187898 -0.68000278 -0.024996926 -0.38063723 -514.10178 0 938900 -514.10178 -514.10178 -0.059726907 -0.05866139 -0.058723769 -0.061795562 -514.10178 0 939000 -514.10178 -514.10178 -0.00038423405 0.00018358914 -0.00053050102 -0.00080579026 -514.10178 0 939100 -514.10178 -514.10178 1.7577345e-05 4.0546639e-05 2.531893e-06 9.6535032e-06 -514.10178 0 939200 -514.10178 -514.10178 -1.2677589e-08 1.0999268e-07 -1.4986118e-07 1.8357312e-09 -514.10178 0 939241 -514.10178 -514.10178 2.2292905e-09 1.7864923e-08 1.9235195e-08 -3.0412246e-08 -514.10178 0 Loop time of 1.17649 on 1 procs for 792 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 = -514.101152222 -514.101784366 -514.101784366 Force two-norm initial, final = 0.381953 6.73628e-11 Force max component initial, final = 0.349923 2.40541e-11 Final line search alpha, max atom move = 1 2.40541e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0434 | 1.0434 | 1.0434 | 0.0 | 88.69 Neigh | 0.011676 | 0.011676 | 0.011676 | 0.0 | 0.99 Comm | 0.022782 | 0.022782 | 0.022782 | 0.0 | 1.94 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.06 Other | | 0.09773 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 939241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939241 -514.08377 -514.08377 82.153925 4.4075866 -2.1864519 244.24064 -514.08377 0 939300 -514.08394 -514.08394 -7.67013 -13.076991 -2.898235 -7.0351637 -514.08394 0 939400 -514.08394 -514.08394 -0.041251814 1.0934945 -0.90838198 -0.30886795 -514.08394 0 939500 -514.08394 -514.08394 -0.10090079 -0.063995779 -0.10407543 -0.13463115 -514.08394 0 939600 -514.08394 -514.08394 0.028691026 0.027877885 0.027608352 0.03058684 -514.08394 0 939700 -514.08394 -514.08394 0.00028426329 0.0011491569 -0.0012185423 0.00092217532 -514.08394 0 939800 -514.08394 -514.08394 5.0722699e-07 -4.2610148e-06 -6.27822e-06 1.2060916e-05 -514.08394 0 939891 -514.08394 -514.08394 6.1288638e-08 8.876048e-08 3.7627243e-08 5.747819e-08 -514.08394 0 Loop time of 0.753484 on 1 procs for 650 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 = -514.08376545 -514.08394076 -514.08394076 Force two-norm initial, final = 0.208683 1.01765e-10 Force max component initial, final = 0.193192 7.02116e-11 Final line search alpha, max atom move = 1 7.02116e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62877 | 0.62877 | 0.62877 | 0.0 | 83.45 Neigh | 0.01373 | 0.01373 | 0.01373 | 0.0 | 1.82 Comm | 0.019868 | 0.019868 | 0.019868 | 0.0 | 2.64 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.08 Other | | 0.09033 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 939891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939891 -514.08715 -514.08715 36.902065 32.460885 20.737054 57.508257 -514.08715 0 939900 -514.08719 -514.08719 9.484412 15.976174 29.803602 -17.32654 -514.08719 0 940000 -514.08719 -514.08719 0.03503206 0.099992957 -0.032056108 0.037159331 -514.08719 0 940100 -514.08719 -514.08719 0.0058578569 0.010067539 -0.0014734508 0.008979482 -514.08719 0 940200 -514.08719 -514.08719 0.0012754893 -0.0009680548 0.0033458633 0.0014486595 -514.08719 0 940300 -514.08719 -514.08719 4.3078129e-05 4.1738882e-05 4.122773e-05 4.6267774e-05 -514.08719 0 940400 -514.08719 -514.08719 -4.1920363e-08 -1.0460707e-07 -1.6547002e-08 -4.6070167e-09 -514.08719 0 940459 -514.08719 -514.08719 7.6141814e-08 4.3280545e-08 7.5956092e-08 1.0918881e-07 -514.08719 0 Loop time of 0.713173 on 1 procs for 568 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 = -514.087149866 -514.087187985 -514.087187985 Force two-norm initial, final = 0.0679394 1.11138e-10 Force max component initial, final = 0.0454908 8.63721e-11 Final line search alpha, max atom move = 1 8.63721e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60628 | 0.60628 | 0.60628 | 0.0 | 85.01 Neigh | 0.0056031 | 0.0056031 | 0.0056031 | 0.0 | 0.79 Comm | 0.03284 | 0.03284 | 0.03284 | 0.0 | 4.60 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.09 Other | | 0.06767 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4405 ave 4405 max 4405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 940459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940459 -514.11137 -514.11137 -46.149206 13.140921 34.787993 -186.37653 -514.11137 0 940500 -514.11163 -514.11163 5.9778558 23.833364 5.5146021 -11.414398 -514.11163 0 940600 -514.11163 -514.11163 -0.050789558 0.19820418 -0.083167759 -0.2674051 -514.11163 0 940700 -514.11163 -514.11163 -0.084029741 -0.077607694 -0.24448332 0.070001793 -514.11163 0 940800 -514.11163 -514.11163 -0.32157997 -0.47056099 -0.28937054 -0.20480839 -514.11163 0 940900 -514.11163 -514.11163 0.00034321152 -0.0023015849 -0.00010219262 0.0034334121 -514.11163 0 940942 -514.11163 -514.11163 1.0201105e-05 -0.00017432013 8.9109981e-05 0.00011581346 -514.11163 0 Loop time of 0.544302 on 1 procs for 483 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 = -514.111370916 -514.111631968 -514.111631968 Force two-norm initial, final = 0.180215 4.46929e-07 Force max component initial, final = 0.147432 1.37891e-07 Final line search alpha, max atom move = 1 1.37891e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46935 | 0.46935 | 0.46935 | 0.0 | 86.23 Neigh | 0.0086892 | 0.0086892 | 0.0086892 | 0.0 | 1.60 Comm | 0.0156 | 0.0156 | 0.0156 | 0.0 | 2.87 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.11 Other | | 0.04999 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 940942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940942 -514.15546 -514.15546 -135.48894 3.7839238 42.517323 -452.76807 -514.15546 0 941000 -514.1563 -514.1563 -4.3907811 -4.414977 -3.5143552 -5.2430112 -514.1563 0 941100 -514.15632 -514.15632 -2.3790968 -2.2348341 0.069393854 -4.9718501 -514.15632 0 941200 -514.15632 -514.15632 -0.091127014 -0.20529761 -0.16502282 0.096939383 -514.15632 0 941300 -514.15632 -514.15632 0.063457618 0.070696936 0.041570468 0.078105449 -514.15632 0 941400 -514.15632 -514.15632 -0.036966222 -0.0445662 -0.034229759 -0.032102706 -514.15632 0 941486 -514.15632 -514.15632 0.0027176445 0.0069002291 -0.014615251 0.015867955 -514.15632 0 Loop time of 0.673961 on 1 procs for 544 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 = -514.155458304 -514.156316302 -514.156316302 Force two-norm initial, final = 0.398543 1.81969e-05 Force max component initial, final = 0.358146 1.25516e-05 Final line search alpha, max atom move = 1 1.25516e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5864 | 0.5864 | 0.5864 | 0.0 | 87.01 Neigh | 0.017508 | 0.017508 | 0.017508 | 0.0 | 2.60 Comm | 0.017305 | 0.017305 | 0.017305 | 0.0 | 2.57 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.08 Other | | 0.05213 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 941486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941486 -514.21845 -514.21845 -230.15032 41.166352 55.641667 -787.25898 -514.21845 0 941500 -514.22029 -514.22029 -33.142716 5.0078112 -118.60916 14.173198 -514.22029 0 941600 -514.22052 -514.22052 3.9904684 6.0197948 4.8856648 1.0659455 -514.22052 0 941700 -514.22053 -514.22053 -6.4962776 -10.097456 -9.2999655 -0.091411407 -514.22053 0 941800 -514.22053 -514.22053 1.691437 3.1624047 4.5002619 -2.5883555 -514.22053 0 941900 -514.22053 -514.22053 -1.2264882 -4.3539459 0.2313579 0.44312339 -514.22053 0 942000 -514.22053 -514.22053 0.001023315 6.2881058e-05 0.0043588281 -0.0013517642 -514.22053 0 942100 -514.22053 -514.22053 3.4498326e-05 0.00013082135 7.3829903e-05 -0.00010115627 -514.22053 0 942200 -514.22053 -514.22053 9.1431947e-07 2.779162e-06 -6.0336162e-07 5.6715798e-07 -514.22053 0 942296 -514.22053 -514.22053 -2.6612472e-09 -5.4753134e-08 -5.7369169e-08 1.0413856e-07 -514.22053 0 Loop time of 1.22794 on 1 procs for 810 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 = -514.218445964 -514.220528941 -514.220528941 Force two-norm initial, final = 0.674147 1.03796e-10 Force max component initial, final = 0.622673 8.23671e-11 Final line search alpha, max atom move = 1 8.23671e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0181 | 1.0181 | 1.0181 | 0.0 | 82.91 Neigh | 0.065519 | 0.065519 | 0.065519 | 0.0 | 5.34 Comm | 0.038935 | 0.038935 | 0.038935 | 0.0 | 3.17 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.07 Other | | 0.1044 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 942296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942296 -514.30139 -514.30139 -313.93663 146.24588 77.671395 -1165.7272 -514.30139 0 942300 -514.3043 -514.3043 -600.49601 -483.13192 -404.98677 -913.36935 -514.3043 0 942400 -514.30542 -514.30542 11.125697 -19.088753 1.201936 51.263908 -514.30542 0 942500 -514.30546 -514.30546 4.6017876 -5.0330922 -4.7232699 23.561725 -514.30546 0 942600 -514.30548 -514.30548 8.136594 0.98994172 1.4632627 21.956578 -514.30548 0 942700 -514.30549 -514.30549 0.80094438 -4.5768532 5.6880167 1.2916697 -514.30549 0 942800 -514.30549 -514.30549 0.017189699 0.062013457 -0.071833209 0.061388847 -514.30549 0 942900 -514.30549 -514.30549 -0.030442993 -0.071032739 -0.051017536 0.030721297 -514.30549 0 Loop time of 0.977944 on 1 procs for 604 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 = -514.301389082 -514.305493184 -514.305493184 Force two-norm initial, final = 0.991388 7.42994e-05 Force max component initial, final = 0.921865 5.6158e-05 Final line search alpha, max atom move = 1 5.6158e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59637 | 0.59637 | 0.59637 | 0.0 | 60.98 Neigh | 0.26934 | 0.26934 | 0.26934 | 0.0 | 27.54 Comm | 0.049663 | 0.049663 | 0.049663 | 0.0 | 5.08 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.07 Other | | 0.06174 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 503 Dangerous builds = 415 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942900 -514.40726 -514.40726 -327.25871 371.92694 112.09201 -1465.7951 -514.40726 0 943000 -514.4131 -514.4131 -42.92938 16.978747 -29.734461 -116.03243 -514.4131 0 943100 -514.41319 -514.41319 -8.4377944 13.649618 11.478924 -50.441925 -514.41319 0 943200 -514.41323 -514.41323 -0.92016651 6.0038694 5.6362705 -14.400639 -514.41323 0 943300 -514.41324 -514.41324 0.26094023 0.11566186 0.00018001092 0.66697883 -514.41324 0 943400 -514.41324 -514.41324 -0.00055787005 0.0030473257 0.015908091 -0.020629027 -514.41324 0 943500 -514.41324 -514.41324 0.0013023241 0.0056854593 -0.0089588486 0.0071803614 -514.41324 0 943600 -514.41324 -514.41324 9.5113305e-06 9.1658488e-06 1.6156268e-05 3.2118745e-06 -514.41324 0 943700 -514.41324 -514.41324 1.1457191e-08 1.1611139e-08 1.0066249e-08 1.2694186e-08 -514.41324 0 943709 -514.41324 -514.41324 -3.6812064e-09 -7.5808917e-11 -4.0759924e-09 -6.8918178e-09 -514.41324 0 Loop time of 1.1863 on 1 procs for 809 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 = -514.4072626 -514.413244425 -514.413244425 Force two-norm initial, final = 1.26535 9.88118e-12 Force max component initial, final = 1.15889 5.4494e-12 Final line search alpha, max atom move = 1 5.4494e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81531 | 0.81531 | 0.81531 | 0.0 | 68.73 Neigh | 0.23799 | 0.23799 | 0.23799 | 0.0 | 20.06 Comm | 0.03754 | 0.03754 | 0.03754 | 0.0 | 3.16 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.07 Other | | 0.09448 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 327 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943709 -514.5368 -514.5368 -308.02325 632.56978 133.13679 -1689.7763 -514.5368 0 943800 -514.54433 -514.54433 57.720944 55.176028 70.821015 47.165788 -514.54433 0 943900 -514.5445 -514.5445 29.365107 21.3357 21.355538 45.404083 -514.5445 0 944000 -514.54456 -514.54456 7.1781961 0.92542437 1.0659159 19.543248 -514.54456 0 944100 -514.54457 -514.54457 1.5878331 -0.842407 2.6626475 2.9432587 -514.54457 0 944200 -514.54457 -514.54457 -1.5780246 -1.5230095 -0.83791152 -2.3731528 -514.54457 0 944300 -514.54457 -514.54457 -0.071229273 -0.092225714 -0.020536187 -0.10092592 -514.54457 0 944400 -514.54457 -514.54457 0.00023759445 0.00047428683 0.0029255983 -0.0026871018 -514.54457 0 944500 -514.54457 -514.54457 -1.0148494e-05 -1.3486198e-05 -1.376868e-05 -3.1906038e-06 -514.54457 0 944535 -514.54457 -514.54457 -4.1812583e-06 -4.5187895e-06 -3.8597627e-06 -4.1652228e-06 -514.54457 0 Loop time of 1.39792 on 1 procs for 826 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 = -514.536803551 -514.544571095 -514.544571095 Force two-norm initial, final = 1.50062 5.74699e-09 Force max component initial, final = 1.33563 3.57e-09 Final line search alpha, max atom move = 1 3.57e-09 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9045 | 0.9045 | 0.9045 | 0.0 | 64.70 Neigh | 0.31782 | 0.31782 | 0.31782 | 0.0 | 22.74 Comm | 0.071588 | 0.071588 | 0.071588 | 0.0 | 5.12 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.06 Other | | 0.1029 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 422 Dangerous builds = 313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944535 -514.68939 -514.68939 -371.81973 730.57402 107.82406 -1953.8573 -514.68939 0 944600 -514.69955 -514.69955 -9.7535528 -14.802172 -14.887611 0.42912446 -514.69955 0 944700 -514.69973 -514.69973 -1.6187036 2.7117714 -1.9982545 -5.5696276 -514.69973 0 944800 -514.69974 -514.69974 -1.5353935 -0.79393996 -2.9703884 -0.84185207 -514.69974 0 944900 -514.69974 -514.69974 0.097352898 0.18925312 0.17582803 -0.073022459 -514.69974 0 945000 -514.69974 -514.69974 0.031651561 0.27474262 0.083851789 -0.26363972 -514.69974 0 945100 -514.69974 -514.69974 -0.24271205 -0.21593412 -0.36077298 -0.15142904 -514.69974 0 945200 -514.69974 -514.69974 0.0028387795 0.0029201457 0.018670316 -0.013074124 -514.69974 0 945237 -514.69974 -514.69974 0.010751884 -0.014712752 0.0099107065 0.037057697 -514.69974 0 Loop time of 0.986594 on 1 procs for 702 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 = -514.689388695 -514.699736166 -514.699736166 Force two-norm initial, final = 1.72982 4.63414e-05 Force max component initial, final = 1.54398 2.92905e-05 Final line search alpha, max atom move = 1 2.92905e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80645 | 0.80645 | 0.80645 | 0.0 | 81.74 Neigh | 0.069801 | 0.069801 | 0.069801 | 0.0 | 7.07 Comm | 0.025794 | 0.025794 | 0.025794 | 0.0 | 2.61 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.08 Other | | 0.08366 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 105 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 : 945237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945237 -514.86394 -514.86394 -464.5033 654.91472 94.44258 -2142.8672 -514.86394 0 945300 -514.876 -514.876 -104.12871 -23.546565 -135.63588 -153.20368 -514.876 0 945400 -514.8762 -514.8762 -29.995481 -38.322349 -31.949455 -19.714641 -514.8762 0 945500 -514.87621 -514.87621 2.1241092 -1.1751457 -2.4433029 9.9907761 -514.87621 0 945600 -514.87621 -514.87621 -0.18620114 -0.20887496 -0.32221968 -0.027508775 -514.87621 0 945700 -514.87621 -514.87621 -0.010932328 -0.055799211 -0.012601415 0.035603642 -514.87621 0 945800 -514.87621 -514.87621 -4.1919554e-05 7.5230585e-06 -9.3693344e-05 -3.9588377e-05 -514.87621 0 945900 -514.87621 -514.87621 -3.2591941e-06 -5.2542396e-06 -2.0237809e-06 -2.4995619e-06 -514.87621 0 946000 -514.87621 -514.87621 1.8152152e-08 6.1109791e-08 1.8410707e-07 -1.907604e-07 -514.87621 0 946043 -514.87621 -514.87621 -2.9174648e-08 -1.0696073e-08 -4.2610434e-08 -3.4217435e-08 -514.87621 0 Loop time of 1.30328 on 1 procs for 806 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 = -514.863939342 -514.876209837 -514.876209837 Force two-norm initial, final = 1.86094 5.36578e-11 Force max component initial, final = 1.69285 3.36541e-11 Final line search alpha, max atom move = 1 3.36541e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96794 | 0.96794 | 0.96794 | 0.0 | 74.27 Neigh | 0.21044 | 0.21044 | 0.21044 | 0.0 | 16.15 Comm | 0.030674 | 0.030674 | 0.030674 | 0.0 | 2.35 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.06 Other | | 0.09324 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 168 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946043 -515.05247 -515.05247 -545.23188 453.23839 128.06212 -2216.9962 -515.05247 0 946100 -515.0652 -515.0652 -58.610924 -69.161926 -50.65948 -56.011365 -515.0652 0 946200 -515.06545 -515.06545 -7.3481343 -0.55586989 -2.0088125 -19.479721 -515.06545 0 946300 -515.06546 -515.06546 2.7545876 8.6350415 10.621226 -10.992504 -515.06546 0 946400 -515.06546 -515.06546 -0.5254252 -0.69173919 -3.7174754 2.832939 -515.06546 0 946500 -515.06546 -515.06546 -0.21813597 -1.7061117 0.59132137 0.46038246 -515.06546 0 946600 -515.06546 -515.06546 -0.15865592 -0.14696132 -0.092694024 -0.23631243 -515.06546 0 946700 -515.06546 -515.06546 -0.0041479831 -0.00029238925 -0.0086675514 -0.0034840085 -515.06546 0 946800 -515.06546 -515.06546 -8.8111863e-06 -8.8358926e-06 -8.3967201e-06 -9.2009463e-06 -515.06546 0 946893 -515.06546 -515.06546 1.3628549e-08 1.6673489e-08 1.361503e-08 1.0597128e-08 -515.06546 0 Loop time of 1.00979 on 1 procs for 850 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 = -515.052469995 -515.065463355 -515.065463355 Force two-norm initial, final = 1.88628 2.17434e-11 Force max component initial, final = 1.75085 1.31598e-11 Final line search alpha, max atom move = 1 1.31598e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81074 | 0.81074 | 0.81074 | 0.0 | 80.29 Neigh | 0.080203 | 0.080203 | 0.080203 | 0.0 | 7.94 Comm | 0.032062 | 0.032062 | 0.032062 | 0.0 | 3.18 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.09 Other | | 0.08571 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 156 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946893 -515.24308 -515.24308 -605.94706 177.50333 177.47518 -2172.8197 -515.24308 0 946900 -515.25292 -515.25292 -48.384476 -86.392375 -93.331864 34.570811 -515.25292 0 947000 -515.25583 -515.25583 -12.918667 -14.72527 -5.4848636 -18.545867 -515.25583 0 947100 -515.25586 -515.25586 -1.1951307 -1.5891448 -0.76844575 -1.2278017 -515.25586 0 947200 -515.25586 -515.25586 0.023268753 -0.053737411 0.0059759492 0.11756772 -515.25586 0 947300 -515.25586 -515.25586 -0.021005334 -0.011985613 -0.034314447 -0.016715942 -515.25586 0 947400 -515.25586 -515.25586 -1.2825406e-06 -4.9279537e-06 -3.4138881e-06 4.49422e-06 -515.25586 0 947500 -515.25586 -515.25586 -5.2950347e-10 -6.5285138e-09 1.8951739e-09 3.0448295e-09 -515.25586 0 947506 -515.25586 -515.25586 -4.1217369e-09 -6.0672179e-08 -3.2030995e-09 5.1510068e-08 -515.25586 0 Loop time of 1.07895 on 1 procs for 613 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 = -515.243083711 -515.255861151 -515.255861151 Force two-norm initial, final = 1.82833 6.51204e-11 Force max component initial, final = 1.71542 4.78754e-11 Final line search alpha, max atom move = 1 4.78754e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90185 | 0.90185 | 0.90185 | 0.0 | 83.59 Neigh | 0.052947 | 0.052947 | 0.052947 | 0.0 | 4.91 Comm | 0.046812 | 0.046812 | 0.046812 | 0.0 | 4.34 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.06 Other | | 0.07658 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 947506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947506 -515.42377 -515.42377 -659.8848 -122.92488 204.31392 -2061.0434 -515.42377 0 947600 -515.43584 -515.43584 -11.937686 -4.4616753 -14.379843 -16.971539 -515.43584 0 947700 -515.43586 -515.43586 4.9894259 1.0127005 4.9667699 8.9888074 -515.43586 0 947800 -515.43586 -515.43586 0.29043591 -0.13119338 1.9703092 -0.96780807 -515.43586 0 947900 -515.43586 -515.43586 0.017232157 -0.11949845 0.1558404 0.015354518 -515.43586 0 948000 -515.43586 -515.43586 -1.1990434e-05 -7.489873e-05 -7.076633e-05 0.00010969376 -515.43586 0 948100 -515.43586 -515.43586 -1.7907624e-07 3.0622755e-06 -2.6615884e-06 -9.3791582e-07 -515.43586 0 948172 -515.43586 -515.43586 -2.9212226e-08 2.7942484e-08 -1.9337539e-08 -9.6241623e-08 -515.43586 0 Loop time of 0.738539 on 1 procs for 666 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 = -515.423766587 -515.435862836 -515.435862836 Force two-norm initial, final = 1.74017 8.09611e-11 Force max component initial, final = 1.62667 7.59717e-11 Final line search alpha, max atom move = 1 7.59717e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62118 | 0.62118 | 0.62118 | 0.0 | 84.11 Neigh | 0.033854 | 0.033854 | 0.033854 | 0.0 | 4.58 Comm | 0.021333 | 0.021333 | 0.021333 | 0.0 | 2.89 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.09 Other | | 0.06143 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 76 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 : 948172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948172 -515.58355 -515.58355 -649.81167 -356.86047 237.05805 -1829.6326 -515.58355 0 948200 -515.59347 -515.59347 61.680836 184.83742 328.06046 -327.85537 -515.59347 0 948300 -515.59397 -515.59397 18.955593 -22.098006 60.018394 18.946391 -515.59397 0 948400 -515.59399 -515.59399 1.1366291 1.2634854 1.0312904 1.1151116 -515.59399 0 948500 -515.59399 -515.59399 3.065362 5.545539 2.4392264 1.2113205 -515.59399 0 948600 -515.59399 -515.59399 -0.030768681 0.17816311 0.013736231 -0.28420538 -515.59399 0 948700 -515.59399 -515.59399 -0.00018490358 -0.00025961025 0.00022343841 -0.00051853889 -515.59399 0 948754 -515.59399 -515.59399 -0.0012868641 -0.0008960492 -0.0019954271 -0.00096911601 -515.59399 0 Loop time of 0.643629 on 1 procs for 582 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 = -515.583549532 -515.593987621 -515.593987621 Force two-norm initial, final = 1.58021 1.93294e-06 Force max component initial, final = 1.44358 1.57374e-06 Final line search alpha, max atom move = 1 1.57374e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51432 | 0.51432 | 0.51432 | 0.0 | 79.91 Neigh | 0.059383 | 0.059383 | 0.059383 | 0.0 | 9.23 Comm | 0.01972 | 0.01972 | 0.01972 | 0.0 | 3.06 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.08 Other | | 0.04959 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 Neighbor list builds = 122 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 : 948754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948754 -515.71016 -515.71016 -539.80589 -475.74949 303.49103 -1447.1592 -515.71016 0 948800 -515.71736 -515.71736 12.136584 11.919058 -33.712411 58.203104 -515.71736 0 948900 -515.71753 -515.71753 -0.35387225 -0.34214906 -0.84521791 0.12575022 -515.71753 0 949000 -515.71754 -515.71754 -2.648937 -11.461957 0.68722334 2.8279225 -515.71754 0 949100 -515.71754 -515.71754 0.047069274 0.032253749 0.069741289 0.039212785 -515.71754 0 949127 -515.71754 -515.71754 0.015952011 -0.0015609656 0.029285918 0.02013108 -515.71754 0 Loop time of 0.731653 on 1 procs for 373 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 = -515.710162238 -515.717536615 -515.717536615 Force two-norm initial, final = 1.30903 3.10476e-05 Force max component initial, final = 1.14148 2.30906e-05 Final line search alpha, max atom move = 1 2.30906e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58212 | 0.58212 | 0.58212 | 0.0 | 79.56 Neigh | 0.07344 | 0.07344 | 0.07344 | 0.0 | 10.04 Comm | 0.014449 | 0.014449 | 0.014449 | 0.0 | 1.97 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.01 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.05 Other | | 0.06118 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 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 : 949127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949127 -515.78885 -515.78885 -252.42734 -452.2936 434.82079 -739.80919 -515.78885 0 949200 -515.7919 -515.7919 -35.891097 0.4358687 -14.186262 -93.922897 -515.7919 0 949300 -515.79196 -515.79196 -18.56937 -4.7273143 -2.3419668 -48.638829 -515.79196 0 949400 -515.79198 -515.79198 -11.170806 -3.2530214 -3.3814739 -26.877924 -515.79198 0 949500 -515.792 -515.792 -0.19025917 -2.6008344 -0.37272131 2.4027782 -515.792 0 949600 -515.792 -515.792 0.084101883 0.0314934 0.04361964 0.17719261 -515.792 0 949700 -515.792 -515.792 0.024657736 0.023096445 -0.009070679 0.059947442 -515.792 0 949800 -515.792 -515.792 -0.00023056596 -0.00045331761 -0.00038187738 0.0001434971 -515.792 0 949900 -515.792 -515.792 5.4364894e-07 6.7728304e-07 1.2430774e-06 -2.8941359e-07 -515.792 0 949982 -515.792 -515.792 2.4730853e-08 2.0675035e-08 2.8945403e-08 2.4572121e-08 -515.792 0 Loop time of 1.31485 on 1 procs for 855 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 = -515.78885181 -515.791996753 -515.791996753 Force two-norm initial, final = 0.823173 4.03104e-11 Force max component initial, final = 0.583409 2.28189e-11 Final line search alpha, max atom move = 1 2.28189e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88633 | 0.88633 | 0.88633 | 0.0 | 67.41 Neigh | 0.27567 | 0.27567 | 0.27567 | 0.0 | 20.97 Comm | 0.046588 | 0.046588 | 0.046588 | 0.0 | 3.54 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.07 Other | | 0.1052 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 Neighbor list builds = 500 Dangerous builds = 444 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949982 -515.81005 -515.81005 136.09357 -378.80619 602.11014 184.97676 -515.81005 0 950000 -515.8108 -515.8108 0.87930637 62.23877 13.849599 -73.45045 -515.8108 0 950100 -515.81088 -515.81088 -2.4225149 -10.013728 -8.7846237 11.530807 -515.81088 0 950200 -515.81089 -515.81089 -12.85964 -5.1415398 -6.7013841 -26.735995 -515.81089 0 950300 -515.81089 -515.81089 0.39855456 1.8167634 1.8174971 -2.4385968 -515.81089 0 950400 -515.81089 -515.81089 -1.2473344 -4.4917313 1.199772 -0.4500437 -515.81089 0 950500 -515.81089 -515.81089 0.037265173 -0.088301576 0.082507286 0.11758981 -515.81089 0 950600 -515.81089 -515.81089 0.00059766887 -0.0015375678 0.0028515008 0.00047907363 -515.81089 0 950700 -515.81089 -515.81089 1.2616065e-06 -2.8057728e-06 4.9684669e-06 1.6221255e-06 -515.81089 0 950800 -515.81089 -515.81089 -1.3605081e-08 1.4860374e-08 -1.2718324e-08 -4.2957292e-08 -515.81089 0 950823 -515.81089 -515.81089 4.6738983e-08 3.8245916e-08 5.4702627e-08 4.7268405e-08 -515.81089 0 Loop time of 1.02885 on 1 procs for 841 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 = -515.810049838 -515.810892528 -515.810892528 Force two-norm initial, final = 0.599097 7.27685e-11 Force max component initial, final = 0.474777 4.31262e-11 Final line search alpha, max atom move = 1 4.31262e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84365 | 0.84365 | 0.84365 | 0.0 | 82.00 Neigh | 0.066796 | 0.066796 | 0.066796 | 0.0 | 6.49 Comm | 0.032864 | 0.032864 | 0.032864 | 0.0 | 3.19 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.08 Other | | 0.08447 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4390 ave 4390 max 4390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20150 ave 20150 max 20150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20150 Ave neighs/atom = 173.707 Neighbor list builds = 123 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 : 950823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950823 -515.78182 -515.78182 319.85679 -482.80582 711.56462 730.81158 -515.78182 0 950900 -515.7833 -515.7833 0.24446859 2.1553453 -4.4353237 3.0133842 -515.7833 0 951000 -515.78331 -515.78331 -1.7598308 -2.8195487 -1.7493112 -0.71063239 -515.78331 0 951100 -515.78331 -515.78331 0.16346432 0.4983177 -0.13371675 0.12579201 -515.78331 0 951200 -515.78331 -515.78331 -0.00014730858 0.00069289077 -0.0024826852 0.0013478687 -515.78331 0 951241 -515.78331 -515.78331 -0.00022654315 -0.00078414651 0.0008544714 -0.00074995434 -515.78331 0 Loop time of 0.521975 on 1 procs for 418 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 = -515.781820087 -515.783310774 -515.783310774 Force two-norm initial, final = 0.911485 1.35667e-06 Force max component initial, final = 0.576303 6.73719e-07 Final line search alpha, max atom move = 1 6.73719e-07 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43106 | 0.43106 | 0.43106 | 0.0 | 82.58 Neigh | 0.020875 | 0.020875 | 0.020875 | 0.0 | 4.00 Comm | 0.024858 | 0.024858 | 0.024858 | 0.0 | 4.76 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.08 Other | | 0.04467 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 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 : 951241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951241 -515.72291 -515.72291 292.443 -704.13368 730.16416 851.29852 -515.72291 0 951300 -515.7252 -515.7252 -10.205223 -20.990914 -7.7545912 -1.8701643 -515.7252 0 951400 -515.72522 -515.72522 -2.1184712 -2.6056194 8.124433 -11.874227 -515.72522 0 951500 -515.72523 -515.72523 0.22204103 0.30814085 0.93284511 -0.57486286 -515.72523 0 951600 -515.72523 -515.72523 -1.8225253 -0.52215126 -1.916478 -3.0289465 -515.72523 0 951700 -515.72523 -515.72523 0.00015900539 -0.027191385 0.028100543 -0.00043214199 -515.72523 0 951800 -515.72523 -515.72523 0.034268624 0.050854073 -0.0028683262 0.054820127 -515.72523 0 951876 -515.72523 -515.72523 -0.0018549792 -0.00055063604 -0.00045731615 -0.0045569855 -515.72523 0 Loop time of 0.807029 on 1 procs for 635 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 = -515.722914469 -515.725225229 -515.725225229 Force two-norm initial, final = 1.07582 5.18195e-06 Force max component initial, final = 0.67141 3.59379e-06 Final line search alpha, max atom move = 1 3.59379e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67811 | 0.67811 | 0.67811 | 0.0 | 84.03 Neigh | 0.036907 | 0.036907 | 0.036907 | 0.0 | 4.57 Comm | 0.022652 | 0.022652 | 0.022652 | 0.0 | 2.81 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.08 Other | | 0.0686 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20146 ave 20146 max 20146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20146 Ave neighs/atom = 173.672 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 : 951876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951876 -515.64611 -515.64611 177.42574 -875.89237 658.27515 749.89444 -515.64611 0 951900 -515.64827 -515.64827 -3.6294316 -10.545815 -5.4532501 5.1107701 -515.64827 0 952000 -515.64834 -515.64834 1.0514596 2.8462086 5.6685499 -5.3603797 -515.64834 0 952100 -515.64835 -515.64835 -0.070423639 0.090268674 -0.045139703 -0.25639989 -515.64835 0 952157 -515.64835 -515.64835 0.082267567 0.010449871 0.098314673 0.13803816 -515.64835 0 Loop time of 0.357081 on 1 procs for 281 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 = -515.646107692 -515.648345289 -515.648345289 Force two-norm initial, final = 1.08067 0.000154092 Force max component initial, final = 0.690886 0.000108869 Final line search alpha, max atom move = 1 0.000108869 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29106 | 0.29106 | 0.29106 | 0.0 | 81.51 Neigh | 0.026943 | 0.026943 | 0.026943 | 0.0 | 7.55 Comm | 0.010499 | 0.010499 | 0.010499 | 0.0 | 2.94 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.08 Other | | 0.02825 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20178 ave 20178 max 20178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20178 Ave neighs/atom = 173.948 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 : 952157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952157 -515.55994 -515.55994 189.76929 -739.70391 575.04891 733.96288 -515.55994 0 952200 -515.5621 -515.5621 -1.1691699 5.7876092 1.4058928 -10.701012 -515.5621 0 952300 -515.56212 -515.56212 2.4591542 -1.4118343 4.1469297 4.6423672 -515.56212 0 952400 -515.56212 -515.56212 3.4544196 6.2940963 4.1152183 -0.046055905 -515.56212 0 952500 -515.56212 -515.56212 -0.13960297 -0.17975981 -0.11093191 -0.12811719 -515.56212 0 952600 -515.56212 -515.56212 -0.0025322513 -0.00045972337 -0.00062853266 -0.0065084978 -515.56212 0 952700 -515.56212 -515.56212 7.5246912e-07 2.9123545e-05 2.0284396e-05 -4.7150533e-05 -515.56212 0 952800 -515.56212 -515.56212 -7.0035706e-08 -1.1266128e-07 -3.3602499e-08 -6.3843345e-08 -515.56212 0 Loop time of 0.770196 on 1 procs for 643 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 = -515.559940001 -515.562122594 -515.562122594 Force two-norm initial, final = 0.977911 1.22547e-10 Force max component initial, final = 0.583495 8.89049e-11 Final line search alpha, max atom move = 1 8.89049e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65741 | 0.65741 | 0.65741 | 0.0 | 85.36 Neigh | 0.020935 | 0.020935 | 0.020935 | 0.0 | 2.72 Comm | 0.020987 | 0.020987 | 0.020987 | 0.0 | 2.72 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.09 Other | | 0.07008 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20358 ave 20358 max 20358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20358 Ave neighs/atom = 175.5 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 : 952800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952800 -515.4723 -515.4723 316.9477 -359.50914 497.13076 813.22147 -515.4723 0 952900 -515.47455 -515.47455 0.32765734 1.1388108 -1.8401327 1.6842939 -515.47455 0 953000 -515.47456 -515.47456 2.0808825 4.8083283 -2.8726727 4.3069919 -515.47456 0 953100 -515.47456 -515.47456 0.35491203 0.41279815 0.21112128 0.44081667 -515.47456 0 953200 -515.47456 -515.47456 0.0012782478 -0.0074166282 -0.014439783 0.025691155 -515.47456 0 953224 -515.47456 -515.47456 0.012334429 0.011213336 0.012505577 0.013284375 -515.47456 0 Loop time of 0.531881 on 1 procs for 424 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 = -515.472304587 -515.474556093 -515.474556093 Force two-norm initial, final = 0.850673 2.32234e-05 Force max component initial, final = 0.641527 1.04794e-05 Final line search alpha, max atom move = 1 1.04794e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43283 | 0.43283 | 0.43283 | 0.0 | 81.38 Neigh | 0.03966 | 0.03966 | 0.03966 | 0.0 | 7.46 Comm | 0.015155 | 0.015155 | 0.015155 | 0.0 | 2.85 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.08 Other | | 0.04371 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20326 ave 20326 max 20326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20326 Ave neighs/atom = 175.224 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 : 953224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953224 -515.39128 -515.39128 459.96926 49.467099 418.13171 912.30899 -515.39128 0 953300 -515.39354 -515.39354 -2.7374991 -13.666785 -6.7108148 12.165102 -515.39354 0 953400 -515.39355 -515.39355 -3.7502877 -6.2197719 1.5165394 -6.5476307 -515.39355 0 953500 -515.39355 -515.39355 -1.7381444 -1.3602412 -1.8472151 -2.0069767 -515.39355 0 953600 -515.39355 -515.39355 1.0582308 -1.2457715 4.2863209 0.13414295 -515.39355 0 953700 -515.39356 -515.39356 0.44864217 0.065699334 0.58385033 0.69637684 -515.39356 0 953800 -515.39356 -515.39356 0.7887542 1.4364923 0.53752318 0.39224716 -515.39356 0 953900 -515.39356 -515.39356 0.080838286 0.0016953957 0.19549026 0.045329201 -515.39356 0 954000 -515.39356 -515.39356 0.1913401 0.0079112073 0.50614981 0.059959269 -515.39356 0 954100 -515.39356 -515.39356 -2.1720343e-05 -0.0010915513 0.00083466555 0.00019172477 -515.39356 0 954200 -515.39356 -515.39356 -1.8783963e-07 -7.6415265e-07 2.1353881e-06 -1.9347544e-06 -515.39356 0 954300 -515.39356 -515.39356 4.7227708e-09 -4.9442141e-07 1.7288918e-06 -1.2203021e-06 -515.39356 0 954355 -515.39356 -515.39356 -8.4393699e-08 -1.466161e-07 -1.3036679e-07 2.3801794e-08 -515.39356 0 Loop time of 1.27763 on 1 procs for 1131 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 = -515.391281621 -515.393555563 -515.393555563 Force two-norm initial, final = 0.837028 1.5757e-10 Force max component initial, final = 0.719788 1.15701e-10 Final line search alpha, max atom move = 1 1.15701e-10 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1117 | 1.1117 | 1.1117 | 0.0 | 87.01 Neigh | 0.023838 | 0.023838 | 0.023838 | 0.0 | 1.87 Comm | 0.033904 | 0.033904 | 0.033904 | 0.0 | 2.65 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.09 Other | | 0.1069 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20314 ave 20314 max 20314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20314 Ave neighs/atom = 175.121 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 : 954355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954355 -515.3251 -515.3251 509.47955 291.28327 316.327 920.82837 -515.3251 0 954400 -515.32691 -515.32691 14.665451 3.0593763 -3.0565283 43.993506 -515.32691 0 954500 -515.32696 -515.32696 3.6384066 -4.8130797 5.18742 10.540879 -515.32696 0 954600 -515.32697 -515.32697 -1.7789757 -4.7283351 0.723307 -1.331899 -515.32697 0 954700 -515.32697 -515.32697 0.041235179 -0.031187738 0.14810907 0.0067842036 -515.32697 0 954800 -515.32697 -515.32697 0.01617827 0.027293332 0.010970261 0.010271216 -515.32697 0 954900 -515.32697 -515.32697 -0.0011050951 -0.0060567339 -0.0012993739 0.0040408226 -515.32697 0 955000 -515.32697 -515.32697 -0.002337863 -0.0038352987 8.446604e-05 -0.0032627564 -515.32697 0 955100 -515.32697 -515.32697 -1.1454576e-07 -1.1525339e-07 -2.816592e-07 5.3275307e-08 -515.32697 0 955200 -515.32697 -515.32697 -1.0551805e-09 1.0791021e-08 -8.3925261e-09 -5.5640363e-09 -515.32697 0 955231 -515.32697 -515.32697 -5.8707099e-10 -3.472067e-09 2.5191688e-09 -8.0831468e-10 -515.32697 0 Loop time of 1.2565 on 1 procs for 876 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 = -515.325100371 -515.326966387 -515.326966387 Force two-norm initial, final = 0.833396 9.33408e-12 Force max component initial, final = 0.726664 2.74035e-12 Final line search alpha, max atom move = 1 2.74035e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0702 | 1.0702 | 1.0702 | 0.0 | 85.17 Neigh | 0.043135 | 0.043135 | 0.043135 | 0.0 | 3.43 Comm | 0.045785 | 0.045785 | 0.045785 | 0.0 | 3.64 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.07 Other | | 0.09633 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 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 : 955231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955231 -515.28142 -515.28142 405.55517 285.07816 181.25936 750.32798 -515.28142 0 955300 -515.28245 -515.28245 2.3012363 2.5605692 2.6272423 1.7158976 -515.28245 0 955400 -515.28246 -515.28246 -0.44159511 1.4593644 -2.0040571 -0.78009268 -515.28246 0 955500 -515.28246 -515.28246 -0.13142676 -0.11480096 -0.16022512 -0.11925419 -515.28246 0 955600 -515.28246 -515.28246 0.00088845587 0.016725097 -0.014188465 0.00012873483 -515.28246 0 955700 -515.28246 -515.28246 5.985589e-05 0.00035214106 0.00048805984 -0.00066063324 -515.28246 0 955800 -515.28246 -515.28246 7.1996242e-08 6.2476421e-08 8.4724188e-08 6.8788117e-08 -515.28246 0 955890 -515.28246 -515.28246 -4.8938893e-09 -3.2976202e-08 -3.9968363e-09 2.229137e-08 -515.28246 0 Loop time of 0.766407 on 1 procs for 659 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 = -515.281420376 -515.28245765 -515.28245765 Force two-norm initial, final = 0.667498 3.68525e-11 Force max component initial, final = 0.592264 2.6032e-11 Final line search alpha, max atom move = 1 2.6032e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65485 | 0.65485 | 0.65485 | 0.0 | 85.44 Neigh | 0.021472 | 0.021472 | 0.021472 | 0.0 | 2.80 Comm | 0.021724 | 0.021724 | 0.021724 | 0.0 | 2.83 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.09 Other | | 0.06753 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 955890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955890 -515.26656 -515.26656 213.59295 155.0745 26.072795 459.63156 -515.26656 0 955900 -515.26681 -515.26681 49.227385 74.776503 45.308302 27.597351 -515.26681 0 956000 -515.26691 -515.26691 0.57175058 1.2128288 2.78376 -2.2813371 -515.26691 0 956100 -515.26691 -515.26691 1.2320032 1.4782949 0.28388538 1.9338294 -515.26691 0 956200 -515.26691 -515.26691 0.56272652 0.30644083 0.93279375 0.448945 -515.26691 0 956300 -515.26691 -515.26691 0.006082301 0.077346235 -0.082885218 0.023785886 -515.26691 0 956400 -515.26691 -515.26691 0.0031807005 -0.022003804 -0.0044631739 0.036009079 -515.26691 0 956500 -515.26691 -515.26691 0.0018279103 0.0015410159 0.0020491566 0.0018935585 -515.26691 0 956600 -515.26691 -515.26691 6.4086165e-07 3.2380651e-05 -2.6452598e-05 -4.0054678e-06 -515.26691 0 956700 -515.26691 -515.26691 -3.4846781e-08 -5.5064577e-08 -1.0208859e-07 5.2612827e-08 -515.26691 0 956763 -515.26691 -515.26691 -8.1523439e-09 6.1672032e-09 -6.9919526e-09 -2.3632282e-08 -515.26691 0 Loop time of 0.95699 on 1 procs for 873 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 = -515.266562888 -515.26691422 -515.26691422 Force two-norm initial, final = 0.390716 2.14165e-11 Force max component initial, final = 0.362882 1.86579e-11 Final line search alpha, max atom move = 1 1.86579e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81609 | 0.81609 | 0.81609 | 0.0 | 85.28 Neigh | 0.026287 | 0.026287 | 0.026287 | 0.0 | 2.75 Comm | 0.027919 | 0.027919 | 0.027919 | 0.0 | 2.92 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.09 Other | | 0.0856 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 956763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956763 -515.28065 -515.28065 -22.865112 -33.765571 -123.56291 88.733144 -515.28065 0 956800 -515.28088 -515.28088 -7.122802 -23.201372 17.519982 -15.687016 -515.28088 0 956900 -515.2809 -515.2809 -0.16323123 -4.0986636 1.6782833 1.9306866 -515.2809 0 957000 -515.2809 -515.2809 -0.0059782032 -0.0053620005 0.0067077144 -0.019280324 -515.2809 0 957100 -515.2809 -515.2809 -0.0035590467 -0.005829317 -0.01248996 0.0076421374 -515.2809 0 957200 -515.2809 -515.2809 1.6659495e-05 8.8867989e-06 2.3852884e-05 1.7238804e-05 -515.2809 0 957300 -515.2809 -515.2809 -2.2527666e-07 -3.6846254e-07 -7.6495452e-08 -2.30872e-07 -515.2809 0 957332 -515.2809 -515.2809 -1.3046381e-08 -1.0103248e-08 -1.3238087e-08 -1.5797808e-08 -515.2809 0 Loop time of 0.629863 on 1 procs for 569 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 = -515.280649619 -515.280902671 -515.280902671 Force two-norm initial, final = 0.149056 2.13725e-11 Force max component initial, final = 0.0975648 1.24732e-11 Final line search alpha, max atom move = 1 1.24732e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53635 | 0.53635 | 0.53635 | 0.0 | 85.15 Neigh | 0.01907 | 0.01907 | 0.01907 | 0.0 | 3.03 Comm | 0.018111 | 0.018111 | 0.018111 | 0.0 | 2.88 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.09 Other | | 0.05565 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 957332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957332 -515.31664 -515.31664 -288.50271 -269.07267 -269.83872 -326.59674 -515.31664 0 957400 -515.31741 -515.31741 3.8141077 -11.841522 14.090014 9.1938316 -515.31741 0 957500 -515.31743 -515.31743 0.45169593 0.84848573 -0.027866644 0.53446872 -515.31743 0 957600 -515.31743 -515.31743 0.20628232 1.1882143 -1.7369716 1.1676043 -515.31743 0 957700 -515.31743 -515.31743 0.071736586 0.0026750203 0.24590873 -0.033373993 -515.31743 0 957800 -515.31743 -515.31743 0.075503438 -0.2272183 -0.070003716 0.52373233 -515.31743 0 957900 -515.31743 -515.31743 0.05849604 0.027969329 0.061430134 0.086088657 -515.31743 0 958000 -515.31743 -515.31743 -0.039411463 -0.022103758 -0.11204541 0.015914783 -515.31743 0 958100 -515.31743 -515.31743 -5.3112469e-05 0.00044594317 0.00038405473 -0.00098933532 -515.31743 0 958200 -515.31743 -515.31743 7.7784154e-07 -2.7186225e-08 1.3451948e-06 1.015516e-06 -515.31743 0 958252 -515.31743 -515.31743 1.448232e-09 3.0313553e-09 -1.9842519e-09 3.2975925e-09 -515.31743 0 Loop time of 1.02367 on 1 procs for 920 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 = -515.316642928 -515.31743384 -515.31743384 Force two-norm initial, final = 0.427246 9.25609e-12 Force max component initial, final = 0.257876 2.60343e-12 Final line search alpha, max atom move = 1 2.60343e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8669 | 0.8669 | 0.8669 | 0.0 | 84.69 Neigh | 0.033928 | 0.033928 | 0.033928 | 0.0 | 3.31 Comm | 0.030323 | 0.030323 | 0.030323 | 0.0 | 2.96 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.10 Other | | 0.09132 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20250 ave 20250 max 20250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20250 Ave neighs/atom = 174.569 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 : 958252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958252 -515.36716 -515.36716 -442.0454 -320.63842 -383.85759 -621.64019 -515.36716 0 958300 -515.36872 -515.36872 -57.173152 -34.829764 -41.942837 -94.746855 -515.36872 0 958400 -515.36874 -515.36874 1.0805716 -0.46099221 0.36765069 3.3350563 -515.36874 0 958500 -515.36874 -515.36874 -1.5947602 -2.5854393 -3.8108766 1.6120353 -515.36874 0 958600 -515.36874 -515.36874 -0.42389262 0.12220344 -0.27538558 -1.1184957 -515.36874 0 958700 -515.36874 -515.36874 0.031990167 0.01538963 0.045298452 0.035282419 -515.36874 0 958800 -515.36874 -515.36874 -3.8186021e-06 0.00022360088 3.9436628e-05 -0.00027449332 -515.36874 0 958809 -515.36874 -515.36874 0.0034912744 0.0050863805 -0.0036988135 0.0090862563 -515.36874 0 Loop time of 1.026 on 1 procs for 557 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 = -515.367158046 -515.368742875 -515.368742875 Force two-norm initial, final = 0.667491 8.74728e-06 Force max component initial, final = 0.490764 7.17236e-06 Final line search alpha, max atom move = 1 7.17236e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84595 | 0.84595 | 0.84595 | 0.0 | 82.45 Neigh | 0.020795 | 0.020795 | 0.020795 | 0.0 | 2.03 Comm | 0.030363 | 0.030363 | 0.030363 | 0.0 | 2.96 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.06 Other | | 0.1282 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20258 ave 20258 max 20258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20258 Ave neighs/atom = 174.638 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 : 958809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958809 -515.42739 -515.42739 -445.99452 -102.80534 -461.00199 -774.17624 -515.42739 0 958900 -515.42952 -515.42952 -0.84423442 -3.559999 -13.429839 14.457135 -515.42952 0 959000 -515.42954 -515.42954 -13.595674 -10.525882 -10.864961 -19.396179 -515.42954 0 959100 -515.42954 -515.42954 1.7458102 3.1299107 2.81716 -0.70964011 -515.42954 0 959200 -515.42954 -515.42954 0.01772488 0.024630174 -0.0034088242 0.031953291 -515.42954 0 959300 -515.42954 -515.42954 0.0012095001 0.00032824002 0.0030016842 0.0002985762 -515.42954 0 959400 -515.42954 -515.42954 0.00011992507 0.00011501889 0.00014518522 9.9571101e-05 -515.42954 0 959500 -515.42954 -515.42954 7.3100621e-06 5.2487371e-06 8.4197622e-06 8.2616868e-06 -515.42954 0 959546 -515.42954 -515.42954 1.6336778e-07 7.9456252e-08 2.8216871e-07 1.2847839e-07 -515.42954 0 Loop time of 1.74466 on 1 procs for 737 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 = -515.4273899 -515.429541751 -515.429541751 Force two-norm initial, final = 0.758681 1.07797e-09 Force max component initial, final = 0.611044 2.51773e-10 Final line search alpha, max atom move = 1 2.51773e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3423 | 1.3423 | 1.3423 | 0.0 | 76.94 Neigh | 0.18581 | 0.18581 | 0.18581 | 0.0 | 10.65 Comm | 0.044555 | 0.044555 | 0.044555 | 0.0 | 2.55 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.05 Other | | 0.171 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20266 ave 20266 max 20266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20266 Ave neighs/atom = 174.707 Neighbor list builds = 202 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959546 -515.4928 -515.4928 -377.76261 241.21705 -534.49857 -840.00632 -515.4928 0 959600 -515.49519 -515.49519 -54.842959 -2.3656035 -39.693932 -122.46934 -515.49519 0 959700 -515.49525 -515.49525 6.1787927 10.182884 13.422139 -5.0686453 -515.49525 0 959800 -515.49526 -515.49526 -4.716233 -3.9937737 -4.2264459 -5.9284793 -515.49526 0 959900 -515.49526 -515.49526 -0.5394054 -0.10673959 -1.3646691 -0.14680752 -515.49526 0 960000 -515.49526 -515.49526 0.16197996 0.26425107 0.32437712 -0.1026883 -515.49526 0 960100 -515.49526 -515.49526 -0.28687776 -0.17797552 -0.40188517 -0.28077259 -515.49526 0 960200 -515.49526 -515.49526 -0.018917478 0.0012803794 -0.10130035 0.043267536 -515.49526 0 960300 -515.49526 -515.49526 0.00015657146 -0.0076471174 0.0033078211 0.0048090107 -515.49526 0 960400 -515.49526 -515.49526 2.2950975e-06 3.791551e-06 -2.9029039e-07 3.3840319e-06 -515.49526 0 960452 -515.49526 -515.49526 6.7621987e-08 2.2649347e-07 9.5611982e-08 -1.1923949e-07 -515.49526 0 Loop time of 1.85667 on 1 procs for 906 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 = -515.492802295 -515.495262063 -515.495262063 Force two-norm initial, final = 0.849293 2.16982e-10 Force max component initial, final = 0.662845 1.7866e-10 Final line search alpha, max atom move = 1 1.7866e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5046 | 1.5046 | 1.5046 | 0.0 | 81.04 Neigh | 0.17885 | 0.17885 | 0.17885 | 0.0 | 9.63 Comm | 0.044302 | 0.044302 | 0.044302 | 0.0 | 2.39 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.04 Other | | 0.1279 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 150 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960452 -515.55797 -515.55797 -311.1269 535.61485 -612.89667 -856.09887 -515.55797 0 960500 -515.56045 -515.56045 -107.34675 -122.11456 -69.302849 -130.62285 -515.56045 0 960600 -515.56056 -515.56056 -1.8953126 -15.772733 -14.925262 25.012058 -515.56056 0 960700 -515.56056 -515.56056 0.43253257 1.0574409 0.1600295 0.080127316 -515.56056 0 960800 -515.56056 -515.56056 0.14089094 -0.33806231 1.078075 -0.31733987 -515.56056 0 960900 -515.56056 -515.56056 -0.02012592 -0.053341538 0.0088309221 -0.015867142 -515.56056 0 961000 -515.56056 -515.56056 -7.6895075e-05 -0.000106966 -6.6384596e-05 -5.7334626e-05 -515.56056 0 961100 -515.56056 -515.56056 -2.3555179e-05 -8.3132267e-05 -6.7336997e-05 7.9803726e-05 -515.56056 0 961200 -515.56056 -515.56056 9.344809e-09 -7.1997778e-07 3.8540318e-07 3.6260903e-07 -515.56056 0 961252 -515.56056 -515.56056 -1.4515174e-07 -1.302755e-07 -2.105746e-07 -9.4605131e-08 -515.56056 0 Loop time of 1.72299 on 1 procs for 800 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 = -515.557966552 -515.560564181 -515.560564181 Force two-norm initial, final = 0.966255 2.11869e-10 Force max component initial, final = 0.675401 1.66134e-10 Final line search alpha, max atom move = 1 1.66134e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3878 | 1.3878 | 1.3878 | 0.0 | 80.55 Neigh | 0.14726 | 0.14726 | 0.14726 | 0.0 | 8.55 Comm | 0.087276 | 0.087276 | 0.087276 | 0.0 | 5.07 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.04 Other | | 0.0997 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 Neighbor list builds = 168 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961252 -515.61613 -515.61613 -299.89068 631.46023 -686.34252 -844.78975 -515.61613 0 961300 -515.61868 -515.61868 -31.134155 -24.328568 -41.924993 -27.148905 -515.61868 0 961400 -515.61874 -515.61874 -6.6033832 -7.2807633 -4.263134 -8.2662523 -515.61874 0 961500 -515.61874 -515.61874 -2.357962 -2.4313594 -6.3108154 1.6682889 -515.61874 0 961600 -515.61874 -515.61874 -0.06391748 0.35138128 1.24397 -1.7871037 -515.61874 0 961700 -515.61874 -515.61874 -0.0032994152 -0.0089109699 0.016856668 -0.017843944 -515.61874 0 961800 -515.61874 -515.61874 -0.00018438491 0.00026801303 -0.00036035425 -0.00046081351 -515.61874 0 961900 -515.61874 -515.61874 -2.1803604e-06 -1.2546582e-05 2.1351452e-06 3.8703555e-06 -515.61874 0 961902 -515.61874 -515.61874 -8.4358695e-07 -7.7316127e-07 -1.3891253e-06 -3.6847432e-07 -515.61874 0 Loop time of 1.34388 on 1 procs for 650 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 = -515.61613272 -515.618737266 -515.618737266 Force two-norm initial, final = 1.02199 1.62601e-09 Force max component initial, final = 0.666354 1.0958e-09 Final line search alpha, max atom move = 1 1.0958e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.111 | 1.111 | 1.111 | 0.0 | 82.67 Neigh | 0.078374 | 0.078374 | 0.078374 | 0.0 | 5.83 Comm | 0.036395 | 0.036395 | 0.036395 | 0.0 | 2.71 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.05 Other | | 0.1173 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 961902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961902 -515.6579 -515.6579 -315.58898 529.57373 -701.82846 -774.51219 -515.6579 0 962000 -515.66014 -515.66014 8.7412187 6.0530345 6.0185577 14.152064 -515.66014 0 962100 -515.66015 -515.66015 0.015125376 -0.12308266 -0.035235539 0.20369432 -515.66015 0 962200 -515.66015 -515.66015 0.045109292 -0.074873609 -0.16636714 0.37656863 -515.66015 0 962300 -515.66015 -515.66015 -0.032598499 0.0050185113 -0.051651534 -0.051162473 -515.66015 0 962400 -515.66015 -515.66015 -0.0024103707 -0.00081711591 -0.0054197526 -0.00099424357 -515.66015 0 962500 -515.66015 -515.66015 0.0015388578 0.00081830446 0.0012651273 0.0025331418 -515.66015 0 962600 -515.66015 -515.66015 -5.8936257e-06 -1.694977e-06 -1.3393187e-06 -1.4646581e-05 -515.66015 0 962700 -515.66015 -515.66015 -6.5843996e-08 -5.8199252e-08 -6.1998152e-08 -7.7334583e-08 -515.66015 0 962721 -515.66015 -515.66015 1.6867911e-08 4.830367e-08 1.106675e-08 -8.7666852e-09 -515.66015 0 Loop time of 1.65505 on 1 procs for 819 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.657898318 -515.660148437 -515.660148437 Force two-norm initial, final = 0.949578 4.62294e-11 Force max component initial, final = 0.610802 3.80732e-11 Final line search alpha, max atom move = 1 3.80732e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3421 | 1.3421 | 1.3421 | 0.0 | 81.09 Neigh | 0.092316 | 0.092316 | 0.092316 | 0.0 | 5.58 Comm | 0.043467 | 0.043467 | 0.043467 | 0.0 | 2.63 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.05 Other | | 0.1762 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 962721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962721 -515.66969 -515.66969 -155.95278 509.80452 -628.0734 -349.58946 -515.66969 0 962800 -515.67076 -515.67076 -55.402866 -49.15884 -33.903795 -83.145964 -515.67076 0 962900 -515.67082 -515.67082 1.7806928 1.8017147 1.6027799 1.9375839 -515.67082 0 963000 -515.67083 -515.67083 -0.27687702 0.68702848 -0.4564599 -1.0611996 -515.67083 0 963100 -515.67083 -515.67083 -0.053485584 -0.56288537 0.21502796 0.18740066 -515.67083 0 963200 -515.67083 -515.67083 -0.00050028436 -0.001068973 -0.00065982651 0.00022794648 -515.67083 0 963300 -515.67083 -515.67083 -0.00083310007 -0.00036457127 -0.0010896201 -0.0010451089 -515.67083 0 963400 -515.67083 -515.67083 -1.8618711e-05 -6.0317714e-06 -3.833386e-05 -1.1490502e-05 -515.67083 0 963492 -515.67083 -515.67083 6.9858693e-07 6.5635258e-07 6.7803563e-07 7.6137258e-07 -515.67083 0 Loop time of 1.54807 on 1 procs for 771 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 = -515.669685117 -515.670834029 -515.670834029 Force two-norm initial, final = 0.710062 9.60341e-10 Force max component initial, final = 0.495214 6.00327e-10 Final line search alpha, max atom move = 1 6.00327e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.31 | 1.31 | 1.31 | 0.0 | 84.62 Neigh | 0.071562 | 0.071562 | 0.071562 | 0.0 | 4.62 Comm | 0.041736 | 0.041736 | 0.041736 | 0.0 | 2.70 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.05 Other | | 0.1238 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 Neighbor list builds = 118 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 : 963492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963492 -515.6346 -515.6346 254.31415 668.13349 -477.66081 572.46977 -515.6346 0 963500 -515.6362 -515.6362 58.152685 -129.80084 -109.01748 413.27638 -515.6362 0 963600 -515.63668 -515.63668 5.6459984 7.3607531 0.1828325 9.3944095 -515.63668 0 963700 -515.6367 -515.6367 -3.0973268 -1.5263877 -3.6466355 -4.1189571 -515.6367 0 963800 -515.6367 -515.6367 3.1551915 2.5178462 3.8934775 3.0542509 -515.6367 0 963900 -515.6367 -515.6367 -1.2548662 -0.43014176 -0.9904726 -2.3439841 -515.6367 0 964000 -515.6367 -515.6367 -0.023196535 -0.021861564 -0.0017528372 -0.045975204 -515.6367 0 964006 -515.6367 -515.6367 -0.081616558 0.12757505 -0.14158109 -0.23084364 -515.6367 0 Loop time of 0.687769 on 1 procs for 514 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.634598576 -515.636701414 -515.636701414 Force two-norm initial, final = 0.821788 0.000236999 Force max component initial, final = 0.526743 0.000181988 Final line search alpha, max atom move = 1 0.000181988 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57694 | 0.57694 | 0.57694 | 0.0 | 83.89 Neigh | 0.033177 | 0.033177 | 0.033177 | 0.0 | 4.82 Comm | 0.025784 | 0.025784 | 0.025784 | 0.0 | 3.75 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.08 Other | | 0.05118 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 964006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964006 -515.54931 -515.54931 661.02057 773.77171 -320.26039 1529.5504 -515.54931 0 964100 -515.55619 -515.55619 -21.983187 -68.845005 -10.579136 13.47458 -515.55619 0 964200 -515.55624 -515.55624 -2.1128099 3.11649 2.1122195 -11.567139 -515.55624 0 964300 -515.55624 -515.55624 3.6289031 5.4932426 6.1176659 -0.72419916 -515.55624 0 964400 -515.55624 -515.55624 -0.25716301 -0.505852 0.13629837 -0.40193539 -515.55624 0 964500 -515.55624 -515.55624 -0.16019571 0.41764715 -0.66557994 -0.23265432 -515.55624 0 964600 -515.55624 -515.55624 -0.05311819 -0.20994895 -4.2405529e-05 0.050636786 -515.55624 0 964700 -515.55624 -515.55624 -0.069141719 -0.10003411 -0.037962189 -0.069428859 -515.55624 0 964800 -515.55624 -515.55624 -0.0029915863 -0.010171001 0.0028992551 -0.001703013 -515.55624 0 964834 -515.55624 -515.55624 -0.001649933 -0.0007014973 -0.0023568053 -0.0018914964 -515.55624 0 Loop time of 1.29627 on 1 procs for 828 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 = -515.549309424 -515.556244672 -515.556244672 Force two-norm initial, final = 1.44352 2.49895e-06 Force max component initial, final = 1.20603 1.85933e-06 Final line search alpha, max atom move = 1 1.85933e-06 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0233 | 1.0233 | 1.0233 | 0.0 | 78.94 Neigh | 0.10526 | 0.10526 | 0.10526 | 0.0 | 8.12 Comm | 0.028136 | 0.028136 | 0.028136 | 0.0 | 2.17 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.06 Other | | 0.1386 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 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 : 964834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964834 -515.42903 -515.42903 849.02994 697.65776 -215.28206 2064.7141 -515.42903 0 964900 -515.44013 -515.44013 -29.7377 46.600919 -20.373021 -115.441 -515.44013 0 965000 -515.4403 -515.4403 -0.53011617 -3.6764141 0.12958596 1.9564797 -515.4403 0 965100 -515.4403 -515.4403 -0.57418419 1.6655626 -0.97532907 -2.4127861 -515.4403 0 965200 -515.4403 -515.4403 0.087776293 0.85780069 -0.035724076 -0.55874774 -515.4403 0 965300 -515.44031 -515.44031 0.0055130548 0.074023808 -0.026736763 -0.030747881 -515.44031 0 965400 -515.44031 -515.44031 0.13303647 0.26440654 0.011824747 0.12287813 -515.44031 0 965500 -515.44031 -515.44031 -0.02252725 0.0022793271 -0.009721272 -0.060139805 -515.44031 0 965600 -515.44031 -515.44031 -0.010974104 -0.016675363 -0.0046734438 -0.011573507 -515.44031 0 965700 -515.44031 -515.44031 2.730943e-05 2.2205754e-05 3.5498818e-05 2.4223719e-05 -515.44031 0 965800 -515.44031 -515.44031 -1.2823247e-09 8.3915172e-09 1.4806045e-08 -2.7044536e-08 -515.44031 0 965887 -515.44031 -515.44031 4.0575381e-09 5.0950683e-09 3.8335003e-09 3.2440458e-09 -515.44031 0 Loop time of 1.95619 on 1 procs for 1053 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 = -515.429034314 -515.440305052 -515.440305052 Force two-norm initial, final = 1.82256 8.22527e-12 Force max component initial, final = 1.62854 4.02009e-12 Final line search alpha, max atom move = 1 4.02009e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5976 | 1.5976 | 1.5976 | 0.0 | 81.67 Neigh | 0.072945 | 0.072945 | 0.072945 | 0.0 | 3.73 Comm | 0.10568 | 0.10568 | 0.10568 | 0.0 | 5.40 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.06 Other | | 0.1786 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 965887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965887 -515.28608 -515.28608 817.24824 433.73065 -184.08376 2202.0978 -515.28608 0 965900 -515.29716 -515.29716 -11.79742 -276.6238 490.94345 -249.71191 -515.29716 0 966000 -515.29845 -515.29845 -1.2185207 -38.015145 13.265942 21.093641 -515.29845 0 966100 -515.29846 -515.29846 3.192813 0.97425444 7.0962456 1.5079388 -515.29846 0 966200 -515.29846 -515.29846 0.062063196 0.057218263 0.10324148 0.025729845 -515.29846 0 966300 -515.29846 -515.29846 1.7771318e-05 -2.7283895e-05 -5.3335977e-05 0.00013393383 -515.29846 0 966400 -515.29846 -515.29846 1.3036498e-07 1.6754836e-07 -1.5480389e-08 2.3902697e-07 -515.29846 0 966482 -515.29846 -515.29846 5.7765711e-09 1.4036638e-08 -2.501445e-09 5.7945208e-09 -515.29846 0 Loop time of 1.05435 on 1 procs for 595 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 = -515.286077067 -515.298455228 -515.298455228 Force two-norm initial, final = 1.88641 1.90758e-11 Force max component initial, final = 1.73761 1.10802e-11 Final line search alpha, max atom move = 1 1.10802e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85463 | 0.85463 | 0.85463 | 0.0 | 81.06 Neigh | 0.076094 | 0.076094 | 0.076094 | 0.0 | 7.22 Comm | 0.02088 | 0.02088 | 0.02088 | 0.0 | 1.98 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.06 Other | | 0.102 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 966482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966482 -515.12508 -515.12508 696.43047 60.392609 -177.15666 2206.0555 -515.12508 0 966500 -515.13675 -515.13675 -12.80669 31.16588 -47.317326 -22.268623 -515.13675 0 966600 -515.13738 -515.13738 -0.86035486 -1.2853159 -1.3137071 0.017958401 -515.13738 0 966700 -515.13738 -515.13738 0.10248853 -0.52751193 1.3575562 -0.52257868 -515.13738 0 966800 -515.13738 -515.13738 0.32715926 0.50583901 0.10775632 0.36788245 -515.13738 0 966900 -515.13738 -515.13738 0.00011012155 0.00013650112 0.00013048973 6.3373805e-05 -515.13738 0 967000 -515.13738 -515.13738 1.4513734e-07 2.0371298e-07 2.333554e-07 -1.6563374e-09 -515.13738 0 967065 -515.13738 -515.13738 1.3590978e-08 6.7660898e-08 -6.922886e-09 -1.9965078e-08 -515.13738 0 Loop time of 1.02359 on 1 procs for 583 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.125079401 -515.137379345 -515.137379345 Force two-norm initial, final = 1.8642 5.6103e-11 Force max component initial, final = 1.74138 5.34318e-11 Final line search alpha, max atom move = 1 5.34318e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87405 | 0.87405 | 0.87405 | 0.0 | 85.39 Neigh | 0.042875 | 0.042875 | 0.042875 | 0.0 | 4.19 Comm | 0.050643 | 0.050643 | 0.050643 | 0.0 | 4.95 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.06 Other | | 0.05535 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 967065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967065 -514.95263 -514.95263 560.40343 -331.39032 -157.3777 2169.9783 -514.95263 0 967100 -514.96422 -514.96422 23.513532 47.576587 0.18218745 22.78182 -514.96422 0 967200 -514.96455 -514.96455 -2.2954209 2.3178916 -2.6998041 -6.5043503 -514.96455 0 967300 -514.96455 -514.96455 -3.304299 -7.2839915 -3.5866232 0.95771764 -514.96455 0 967400 -514.96455 -514.96455 -0.33883621 -0.28648657 -0.11160236 -0.61841969 -514.96455 0 967500 -514.96455 -514.96455 0.048648393 0.060822756 0.047232493 0.037889932 -514.96455 0 967542 -514.96455 -514.96455 0.0034344335 -0.0078313154 -0.010302549 0.028437165 -514.96455 0 Loop time of 0.860389 on 1 procs for 477 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 = -514.952625541 -514.964549466 -514.964549466 Force two-norm initial, final = 1.85378 2.48919e-05 Force max component initial, final = 1.71341 2.24493e-05 Final line search alpha, max atom move = 1 2.24493e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74585 | 0.74585 | 0.74585 | 0.0 | 86.69 Neigh | 0.032072 | 0.032072 | 0.032072 | 0.0 | 3.73 Comm | 0.027265 | 0.027265 | 0.027265 | 0.0 | 3.17 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.05 Other | | 0.05466 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 73 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 : 967542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967542 -514.77859 -514.77859 466.33024 -641.76271 -108.50636 2149.2598 -514.77859 0 967600 -514.79015 -514.79015 -8.802756 -2.8046161 -9.662111 -13.941541 -514.79015 0 967700 -514.79025 -514.79025 5.8668155 10.739095 8.1042232 -1.242872 -514.79025 0 967800 -514.79025 -514.79025 0.37734628 0.4709102 0.38551876 0.27560988 -514.79025 0 967900 -514.79025 -514.79025 -0.032589625 -0.038682144 -0.025951648 -0.033135083 -514.79025 0 968000 -514.79025 -514.79025 -4.318243e-05 -6.7761422e-05 -7.974275e-05 1.7956883e-05 -514.79025 0 968100 -514.79025 -514.79025 -4.4652826e-08 -5.9903499e-08 -6.4745519e-09 -6.7580427e-08 -514.79025 0 968103 -514.79025 -514.79025 8.6129821e-09 1.0708902e-08 6.2639645e-09 8.8660802e-09 -514.79025 0 Loop time of 0.961765 on 1 procs for 561 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 = -514.77859271 -514.790250009 -514.790250009 Force two-norm initial, final = 1.88326 1.42202e-11 Force max component initial, final = 1.69745 8.46227e-12 Final line search alpha, max atom move = 1 8.46227e-12 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7186 | 0.7186 | 0.7186 | 0.0 | 74.72 Neigh | 0.12674 | 0.12674 | 0.12674 | 0.0 | 13.18 Comm | 0.01872 | 0.01872 | 0.01872 | 0.0 | 1.95 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.06 Other | | 0.09701 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 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 : 968103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968103 -514.61585 -514.61585 407.90746 -796.56531 -74.608254 2094.8959 -514.61585 0 968200 -514.62667 -514.62667 -17.993159 -22.991634 -37.262219 6.2743771 -514.62667 0 968300 -514.62668 -514.62668 1.0367239 0.94196957 1.4560367 0.71216543 -514.62668 0 968400 -514.62668 -514.62668 -0.4898763 -0.75472521 -0.12124497 -0.59365871 -514.62668 0 968500 -514.62668 -514.62668 0.011504464 -0.016163104 0.036349138 0.014327359 -514.62668 0 968538 -514.62668 -514.62668 0.0095942619 0.0096771772 0.0090308099 0.010074799 -514.62668 0 Loop time of 0.863085 on 1 procs for 435 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 = -514.615849469 -514.6266796 -514.6266796 Force two-norm initial, final = 1.87102 1.31682e-05 Force max component initial, final = 1.65489 7.95691e-06 Final line search alpha, max atom move = 1 7.95691e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68005 | 0.68005 | 0.68005 | 0.0 | 78.79 Neigh | 0.051906 | 0.051906 | 0.051906 | 0.0 | 6.01 Comm | 0.044301 | 0.044301 | 0.044301 | 0.0 | 5.13 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.05 Other | | 0.08629 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 75 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 : 968538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968538 -514.47372 -514.47372 368.17164 -752.44133 -87.118594 1944.0749 -514.47372 0 968600 -514.48256 -514.48256 -13.294229 -9.7877233 -7.6120565 -22.482907 -514.48256 0 968700 -514.48273 -514.48273 0.080420657 0.02539798 -0.11500915 0.33087315 -514.48273 0 968800 -514.48273 -514.48273 0.33063082 0.061411417 0.60261831 0.32786274 -514.48273 0 968900 -514.48273 -514.48273 0.14588993 0.22302273 0.10466944 0.10997762 -514.48273 0 969000 -514.48273 -514.48273 -0.027680054 -0.016543532 -0.025958758 -0.040537874 -514.48273 0 969098 -514.48273 -514.48273 -1.0051118e-05 -0.0015491297 0.0024299655 -0.00091098923 -514.48273 0 Loop time of 1.36889 on 1 procs for 560 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 = -514.473716928 -514.482729764 -514.482729764 Force two-norm initial, final = 1.73631 2.4045e-06 Force max component initial, final = 1.5361 1.92033e-06 Final line search alpha, max atom move = 1 1.92033e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1318 | 1.1318 | 1.1318 | 0.0 | 82.68 Neigh | 0.058 | 0.058 | 0.058 | 0.0 | 4.24 Comm | 0.065842 | 0.065842 | 0.065842 | 0.0 | 4.81 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.01 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.05 Other | | 0.1125 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 79 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 : 969098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969098 -514.35461 -514.35461 374.13537 -525.63846 -94.847449 1742.892 -514.35461 0 969100 -514.35524 -514.35524 188.38774 391.94667 335.34422 -162.12768 -514.35524 0 969200 -514.36177 -514.36177 -2.6868463 -7.9917807 -3.7983222 3.7295641 -514.36177 0 969300 -514.36179 -514.36179 -0.14927719 -1.5354009 -0.025640126 1.1132094 -514.36179 0 969400 -514.36179 -514.36179 -0.0031114238 0.051058054 0.1215539 -0.18194622 -514.36179 0 969500 -514.36179 -514.36179 -0.19410458 0.090339398 -0.63313872 -0.039514419 -514.36179 0 969600 -514.36179 -514.36179 0.0050537675 0.003832065 -0.015893158 0.027222396 -514.36179 0 969700 -514.36179 -514.36179 0.00010962963 6.9185875e-05 3.0922647e-05 0.00022878036 -514.36179 0 969800 -514.36179 -514.36179 3.996279e-07 1.1821789e-06 -1.9104399e-07 2.0774877e-07 -514.36179 0 969900 -514.36179 -514.36179 3.0161478e-08 1.3997175e-07 9.0255457e-08 -1.3974278e-07 -514.36179 0 969928 -514.36179 -514.36179 4.5657092e-09 1.4683036e-08 -1.3434345e-08 1.2448436e-08 -514.36179 0 Loop time of 1.54888 on 1 procs for 830 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 = -514.35461156 -514.361787143 -514.361787143 Force two-norm initial, final = 1.51908 2.61971e-11 Force max component initial, final = 1.37744 1.16091e-11 Final line search alpha, max atom move = 1 1.16091e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2994 | 1.2994 | 1.2994 | 0.0 | 83.89 Neigh | 0.070037 | 0.070037 | 0.070037 | 0.0 | 4.52 Comm | 0.055895 | 0.055895 | 0.055895 | 0.0 | 3.61 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.06 Other | | 0.1225 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 969928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969928 -514.39649 -514.39649 -119.30814 -10.876457 164.32978 -511.37775 -514.39649 0 970000 -514.39715 -514.39715 -3.7866812 8.1753528 12.548839 -32.084236 -514.39715 0 970100 -514.39715 -514.39715 -0.110903 -0.60365885 0.4897738 -0.21882394 -514.39715 0 970200 -514.39715 -514.39715 -0.035489637 0.056638065 0.025379252 -0.18848623 -514.39715 0 970300 -514.39715 -514.39715 -9.6386732e-07 -2.1904599e-06 1.0777108e-08 -7.1191917e-07 -514.39715 0 970385 -514.39715 -514.39715 -3.1626553e-09 1.1235979e-08 2.3459352e-08 -4.4183297e-08 -514.39715 0 Loop time of 0.999775 on 1 procs for 457 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 = -514.396492741 -514.397150906 -514.397150906 Force two-norm initial, final = 0.446331 9.63291e-11 Force max component initial, final = 0.404249 3.49286e-11 Final line search alpha, max atom move = 1 3.49286e-11 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84644 | 0.84644 | 0.84644 | 0.0 | 84.66 Neigh | 0.03808 | 0.03808 | 0.03808 | 0.0 | 3.81 Comm | 0.039393 | 0.039393 | 0.039393 | 0.0 | 3.94 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.04 Other | | 0.07533 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 970385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970385 -514.29253 -514.29253 362.70384 -259.02643 -103.79542 1450.9334 -514.29253 0 970400 -514.29733 -514.29733 42.057388 54.195255 35.245026 36.731882 -514.29733 0 970500 -514.29775 -514.29775 0.63916998 13.059344 -11.322788 0.18095365 -514.29775 0 970600 -514.29775 -514.29775 0.11972171 5.9833143 -3.1071621 -2.516987 -514.29775 0 970700 -514.29775 -514.29775 0.78029372 1.5013186 0.53762158 0.301941 -514.29775 0 970800 -514.29775 -514.29775 0.027290504 -0.0034145578 0.023746548 0.061539521 -514.29775 0 970900 -514.29775 -514.29775 -0.0022443043 -0.0024620498 -0.0025475642 -0.0017232991 -514.29775 0 970941 -514.29775 -514.29775 1.4684083e-06 0.00013790702 -0.00015014866 1.6646865e-05 -514.29775 0 Loop time of 1.26198 on 1 procs for 556 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 = -514.292534868 -514.297753389 -514.297753389 Force two-norm initial, final = 1.23908 1.98677e-07 Force max component initial, final = 1.14688 1.18712e-07 Final line search alpha, max atom move = 1 1.18712e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.009 | 1.009 | 1.009 | 0.0 | 79.96 Neigh | 0.099607 | 0.099607 | 0.099607 | 0.0 | 7.89 Comm | 0.034432 | 0.034432 | 0.034432 | 0.0 | 2.73 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.04 Other | | 0.1182 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 970941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970941 -514.21876 -514.21876 327.94476 -84.200465 -66.708052 1134.7428 -514.21876 0 971000 -514.22215 -514.22215 -3.5987844 7.3589873 -22.805694 4.6503537 -514.22215 0 971100 -514.22219 -514.22219 -3.666254 0.43433629 -7.1827253 -4.2503729 -514.22219 0 971200 -514.22219 -514.22219 -3.049192 -1.5454166 -3.1770641 -4.4250954 -514.22219 0 971300 -514.22219 -514.22219 -0.095585966 -0.45799791 -0.21845084 0.38969085 -514.22219 0 971400 -514.22219 -514.22219 0.16601812 0.13206153 0.28332153 0.082671287 -514.22219 0 971500 -514.22219 -514.22219 -0.03483551 -0.026872112 -0.024086641 -0.053547776 -514.22219 0 971600 -514.22219 -514.22219 0.0076912068 0.0090914906 0.01291795 0.0010641802 -514.22219 0 971700 -514.22219 -514.22219 1.5815205e-05 -2.4085225e-05 1.9285864e-05 5.2244978e-05 -514.22219 0 971800 -514.22219 -514.22219 1.2163318e-07 3.6945898e-07 -5.7113962e-08 5.255451e-08 -514.22219 0 971827 -514.22219 -514.22219 5.8589352e-09 1.3211014e-07 -9.3051971e-08 -2.1481364e-08 -514.22219 0 Loop time of 1.98208 on 1 procs for 886 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 = -514.21876295 -514.222194482 -514.222194482 Force two-norm initial, final = 0.962362 1.29718e-10 Force max component initial, final = 0.897157 1.04471e-10 Final line search alpha, max atom move = 1 1.04471e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6257 | 1.6257 | 1.6257 | 0.0 | 82.02 Neigh | 0.063012 | 0.063012 | 0.063012 | 0.0 | 3.18 Comm | 0.076843 | 0.076843 | 0.076843 | 0.0 | 3.88 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.05 Other | | 0.2155 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 971827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971827 -514.1666 -514.1666 200.7229 -61.707498 -59.080246 722.95643 -514.1666 0 971900 -514.16812 -514.16812 -4.9651857 -0.88735899 -12.47409 -1.5341077 -514.16812 0 972000 -514.16812 -514.16812 -1.1386622 -1.5285905 -0.72902367 -1.1583724 -514.16812 0 972100 -514.16812 -514.16812 -0.43463995 -0.11411986 -0.68115293 -0.50864705 -514.16812 0 972200 -514.16812 -514.16812 0.2799671 0.11554958 0.44853314 0.27581859 -514.16812 0 972300 -514.16812 -514.16812 -0.035595681 -0.045363162 -0.016352045 -0.045071837 -514.16812 0 972397 -514.16812 -514.16812 0.00068266383 0.00051802986 0.00039893458 0.0011310271 -514.16812 0 Loop time of 1.26849 on 1 procs for 570 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 = -514.166602549 -514.168122888 -514.168122888 Force two-norm initial, final = 0.620373 1.39075e-06 Force max component initial, final = 0.571705 8.94395e-07 Final line search alpha, max atom move = 1 8.94395e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0894 | 1.0894 | 1.0894 | 0.0 | 85.88 Neigh | 0.018903 | 0.018903 | 0.018903 | 0.0 | 1.49 Comm | 0.050411 | 0.050411 | 0.050411 | 0.0 | 3.97 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.05 Other | | 0.1091 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 40 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 : 972397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972397 -514.13301 -514.13301 106.53845 -70.778924 -50.823194 441.21747 -514.13301 0 972400 -514.1332 -514.1332 113.12055 -161.82945 -164.79093 665.98202 -514.1332 0 972500 -514.13357 -514.13357 -4.6583206 -2.8929054 -9.6656346 -1.4164217 -514.13357 0 972600 -514.13357 -514.13357 0.18848192 0.51961937 0.14426512 -0.09843873 -514.13357 0 972700 -514.13357 -514.13357 0.0648095 0.018206406 0.30694701 -0.13072492 -514.13357 0 972800 -514.13357 -514.13357 -0.037120473 -0.081481039 -0.061240189 0.031359809 -514.13357 0 972900 -514.13357 -514.13357 -0.000694508 -0.00076302531 -0.00046825319 -0.00085224551 -514.13357 0 972983 -514.13357 -514.13357 6.3248317e-06 4.3551298e-05 2.8293182e-05 -5.2869985e-05 -514.13357 0 Loop time of 0.857523 on 1 procs for 586 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 = -514.13301436 -514.133573794 -514.133573794 Force two-norm initial, final = 0.382372 6.61125e-08 Force max component initial, final = 0.348953 4.18134e-08 Final line search alpha, max atom move = 1 4.18134e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74157 | 0.74157 | 0.74157 | 0.0 | 86.48 Neigh | 0.023142 | 0.023142 | 0.023142 | 0.0 | 2.70 Comm | 0.018546 | 0.018546 | 0.018546 | 0.0 | 2.16 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.07 Other | | 0.07356 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 972983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972983 -514.11832 -514.11832 61.895369 -40.133088 -17.545329 243.36452 -514.11832 0 973000 -514.11845 -514.11845 -30.629589 -65.231482 -7.3312735 -19.326011 -514.11845 0 973100 -514.11846 -514.11846 -3.7095254 -2.1638117 -2.9842684 -5.980496 -514.11846 0 973200 -514.11846 -514.11846 0.56806242 0.56017072 0.82678186 0.31723468 -514.11846 0 973300 -514.11846 -514.11846 0.00028163225 0.0030080529 -0.0022555762 9.2420036e-05 -514.11846 0 973400 -514.11846 -514.11846 -1.199708e-06 -5.6744597e-06 -8.5565599e-06 1.0631896e-05 -514.11846 0 973500 -514.11846 -514.11846 -6.5200501e-09 -1.0036959e-08 5.4529223e-09 -1.4976113e-08 -514.11846 0 973519 -514.11846 -514.11846 1.0425102e-08 1.1995031e-08 7.6940056e-09 1.1586271e-08 -514.11846 0 Loop time of 1.21938 on 1 procs for 536 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 = -514.11831695 -514.118460247 -514.118460247 Force two-norm initial, final = 0.207247 2.1509e-11 Force max component initial, final = 0.192486 9.48775e-12 Final line search alpha, max atom move = 1 9.48775e-12 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0732 | 1.0732 | 1.0732 | 0.0 | 88.01 Neigh | 0.0097489 | 0.0097489 | 0.0097489 | 0.0 | 0.80 Comm | 0.034083 | 0.034083 | 0.034083 | 0.0 | 2.80 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.05 Other | | 0.1016 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 973519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973519 -514.12317 -514.12317 54.140236 56.916853 39.154147 66.349707 -514.12317 0 973600 -514.12321 -514.12321 2.0893751 3.7567705 -1.0379702 3.5493249 -514.12321 0 973700 -514.12321 -514.12321 0.15359568 0.18393396 0.17152964 0.10532343 -514.12321 0 973800 -514.12321 -514.12321 0.038224576 -0.0026474881 0.059139689 0.058181527 -514.12321 0 973863 -514.12321 -514.12321 -0.021567703 -0.0085029157 -0.04417017 -0.012030024 -514.12321 0 Loop time of 0.751374 on 1 procs for 344 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 = -514.123172754 -514.123212123 -514.123212123 Force two-norm initial, final = 0.085461 4.2818e-05 Force max component initial, final = 0.0524804 3.4938e-05 Final line search alpha, max atom move = 1 3.4938e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65297 | 0.65297 | 0.65297 | 0.0 | 86.90 Neigh | 0.0091379 | 0.0091379 | 0.0091379 | 0.0 | 1.22 Comm | 0.026693 | 0.026693 | 0.026693 | 0.0 | 3.55 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.05 Other | | 0.06213 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 973863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973863 -514.14789 -514.14789 -11.48853 79.746421 74.776247 -188.98826 -514.14789 0 973900 -514.14815 -514.14815 10.086668 10.679772 11.01591 8.5643226 -514.14815 0 974000 -514.14816 -514.14816 -0.54202847 -0.22387234 -0.4208426 -0.98137047 -514.14816 0 974100 -514.14816 -514.14816 -0.27254922 -0.17954811 -0.45428512 -0.18381444 -514.14816 0 974200 -514.14816 -514.14816 -0.090081693 -0.14042742 -0.13176626 0.0019486009 -514.14816 0 974300 -514.14816 -514.14816 -0.00096727005 -0.0051654004 0.00158447 0.00067912026 -514.14816 0 974400 -514.14816 -514.14816 -3.6435417e-05 -6.2678435e-05 -0.0003167499 0.00027012209 -514.14816 0 974500 -514.14816 -514.14816 -1.2868156e-06 -7.3643191e-06 1.0389282e-05 -6.8854094e-06 -514.14816 0 974554 -514.14816 -514.14816 -8.620005e-08 -1.4257511e-07 1.5008058e-08 -1.3103309e-07 -514.14816 0 Loop time of 1.51963 on 1 procs for 691 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 = -514.147891786 -514.148158697 -514.148158697 Force two-norm initial, final = 0.198949 1.60371e-10 Force max component initial, final = 0.149487 1.12772e-10 Final line search alpha, max atom move = 1 1.12772e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2803 | 1.2803 | 1.2803 | 0.0 | 84.25 Neigh | 0.0080864 | 0.0080864 | 0.0080864 | 0.0 | 0.53 Comm | 0.033672 | 0.033672 | 0.033672 | 0.0 | 2.22 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.05 Other | | 0.1967 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 974554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974554 -514.19232 -514.19232 -115.35291 55.953114 82.913466 -484.92532 -514.19232 0 974600 -514.19322 -514.19322 28.44465 -1.1266829 29.945538 56.515095 -514.19322 0 974700 -514.19325 -514.19325 -11.627087 -11.031229 -12.309119 -11.540913 -514.19325 0 974800 -514.19326 -514.19326 -3.1049628 -0.55716437 -0.35508226 -8.4026417 -514.19326 0 974900 -514.19327 -514.19327 1.4987645 5.8160738 5.4503689 -6.7701492 -514.19327 0 975000 -514.19327 -514.19327 -0.04586437 -0.04943332 -0.062697386 -0.025462404 -514.19327 0 975100 -514.19327 -514.19327 -1.7093151e-05 0.00020717461 7.826216e-05 -0.00033671623 -514.19327 0 975200 -514.19327 -514.19327 8.5640078e-05 7.6596098e-05 9.8049938e-05 8.2274198e-05 -514.19327 0 975208 -514.19327 -514.19327 -2.1017297e-05 -3.8378264e-05 -3.0379683e-05 5.7060558e-06 -514.19327 0 Loop time of 1.70309 on 1 procs for 654 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 = -514.192317654 -514.193268873 -514.193268873 Force two-norm initial, final = 0.429085 4.55481e-08 Force max component initial, final = 0.383562 3.03535e-08 Final line search alpha, max atom move = 1 3.03535e-08 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2459 | 1.2459 | 1.2459 | 0.0 | 73.16 Neigh | 0.28494 | 0.28494 | 0.28494 | 0.0 | 16.73 Comm | 0.084893 | 0.084893 | 0.084893 | 0.0 | 4.98 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.04 Other | | 0.08641 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 194 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975208 -514.25708 -514.25708 -258.37634 31.034551 73.394257 -879.55782 -514.25708 0 975300 -514.25954 -514.25954 -31.393735 -36.282809 -14.119394 -43.779 -514.25954 0 975400 -514.25955 -514.25955 -1.8859314 -3.655096 1.1280502 -3.1307483 -514.25955 0 975500 -514.25955 -514.25955 1.1039761 0.84102614 1.9893639 0.48153838 -514.25955 0 975600 -514.25955 -514.25955 0.04327743 0.045612006 0.052578144 0.031642141 -514.25955 0 975700 -514.25955 -514.25955 0.0032284936 0.02001904 -0.012478484 0.0021449245 -514.25955 0 975800 -514.25955 -514.25955 8.049771e-05 -0.00016421719 0.00047270062 -6.6990299e-05 -514.25955 0 975900 -514.25955 -514.25955 3.6377379e-06 1.1937963e-06 4.2038666e-06 5.515551e-06 -514.25955 0 976000 -514.25955 -514.25955 -5.6992561e-08 -7.9752302e-08 -3.8383679e-08 -5.2841702e-08 -514.25955 0 976019 -514.25955 -514.25955 -4.1287956e-08 -2.5464674e-08 -6.106871e-08 -3.7330485e-08 -514.25955 0 Loop time of 1.85227 on 1 procs for 811 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 = -514.257075848 -514.25955301 -514.25955301 Force two-norm initial, final = 0.747816 6.01828e-11 Force max component initial, final = 0.695642 4.82892e-11 Final line search alpha, max atom move = 1 4.82892e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5271 | 1.5271 | 1.5271 | 0.0 | 82.44 Neigh | 0.048557 | 0.048557 | 0.048557 | 0.0 | 2.62 Comm | 0.043685 | 0.043685 | 0.043685 | 0.0 | 2.36 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.05 Other | | 0.2319 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 976019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976019 -514.3446 -514.3446 -344.17215 121.85712 96.374923 -1250.7485 -514.3446 0 976100 -514.34903 -514.34903 39.53203 19.616273 30.838204 68.141614 -514.34903 0 976200 -514.34906 -514.34906 0.061997122 0.92577589 4.8034354 -5.5432199 -514.34906 0 976300 -514.34906 -514.34906 -1.011977 -0.63593859 -1.1846437 -1.2153486 -514.34906 0 976400 -514.34906 -514.34906 -1.3143878 -2.0240284 -1.7171203 -0.20201459 -514.34906 0 976500 -514.34906 -514.34906 0.013744519 0.017268906 0.10048805 -0.076523397 -514.34906 0 976600 -514.34906 -514.34906 0.059233249 0.032885266 0.082584661 0.06222982 -514.34906 0 976700 -514.34906 -514.34906 0.0039234502 0.0097030081 -0.0043914561 0.0064587984 -514.34906 0 976800 -514.34906 -514.34906 7.817449e-06 -0.00013131835 0.00011755141 3.7219284e-05 -514.34906 0 976900 -514.34906 -514.34906 3.1012824e-07 -1.9438589e-06 2.1286781e-06 7.4556551e-07 -514.34906 0 976947 -514.34906 -514.34906 -5.6852909e-07 -1.1704605e-06 -1.6845883e-06 1.1494615e-06 -514.34906 0 Loop time of 2.05814 on 1 procs for 928 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 = -514.344599271 -514.34906101 -514.34906101 Force two-norm initial, final = 1.05709 1.92057e-09 Force max component initial, final = 0.989027 1.33173e-09 Final line search alpha, max atom move = 1 1.33173e-09 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7356 | 1.7356 | 1.7356 | 0.0 | 84.33 Neigh | 0.09338 | 0.09338 | 0.09338 | 0.0 | 4.54 Comm | 0.085917 | 0.085917 | 0.085917 | 0.0 | 4.17 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.04 Other | | 0.1422 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 100 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 : 976947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976947 -514.45604 -514.45604 -320.03192 382.0454 148.74283 -1490.884 -514.45604 0 977000 -514.46175 -514.46175 60.687418 42.131254 123.01077 16.920226 -514.46175 0 977100 -514.46198 -514.46198 -4.4778874 -5.6943229 -3.1653482 -4.5739911 -514.46198 0 977200 -514.46198 -514.46198 -1.7288476 -1.6601394 -0.25841179 -3.2679916 -514.46198 0 977300 -514.46198 -514.46198 0.78298217 8.1885647 -1.8602733 -3.9793448 -514.46198 0 977400 -514.46198 -514.46198 -0.030433776 -0.025151724 -0.13591256 0.069762959 -514.46198 0 977500 -514.46198 -514.46198 0.10669826 -0.045742908 0.28579638 0.080041306 -514.46198 0 977600 -514.46198 -514.46198 0.0019024067 0.0023274136 0.0095930477 -0.0062132413 -514.46198 0 977700 -514.46198 -514.46198 -0.00018296921 -0.00017826247 -0.00018053765 -0.0001901075 -514.46198 0 977800 -514.46198 -514.46198 -1.7338426e-07 2.0546871e-06 2.9866663e-06 -5.5615062e-06 -514.46198 0 977881 -514.46198 -514.46198 6.5996795e-08 -2.932018e-08 9.0026921e-08 1.3728365e-07 -514.46198 0 Loop time of 2.14909 on 1 procs for 934 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 = -514.456035402 -514.461983293 -514.461983293 Force two-norm initial, final = 1.28767 1.32276e-10 Force max component initial, final = 1.17862 1.08543e-10 Final line search alpha, max atom move = 1 1.08543e-10 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8033 | 1.8033 | 1.8033 | 0.0 | 83.91 Neigh | 0.10641 | 0.10641 | 0.10641 | 0.0 | 4.95 Comm | 0.075896 | 0.075896 | 0.075896 | 0.0 | 3.53 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.017088 | 0.017088 | 0.017088 | 0.0 | 0.80 Other | | 0.1462 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 100 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 : 977881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977881 -514.58902 -514.58902 -259.03228 673.54605 189.05797 -1639.7008 -514.58902 0 977900 -514.59543 -514.59543 0.5435761 -5.8013013 -34.438158 41.870187 -514.59543 0 978000 -514.5962 -514.5962 -14.24796 -18.897207 -21.905107 -1.9415657 -514.5962 0 978100 -514.59622 -514.59622 -2.1341502 2.9712721 3.6952685 -13.068991 -514.59622 0 978200 -514.59622 -514.59622 -0.004635091 -1.8201774 -2.0485644 3.8548366 -514.59622 0 978300 -514.59622 -514.59622 -0.25062876 -1.3946682 0.29423654 0.34854542 -514.59622 0 978400 -514.59622 -514.59622 0.013706889 0.0087010365 0.016740854 0.015678776 -514.59622 0 978500 -514.59622 -514.59622 0.0014772334 0.003716984 -0.00051010053 0.0012248167 -514.59622 0 978600 -514.59622 -514.59622 -6.6359179e-06 -6.0810845e-06 -6.2747604e-06 -7.5519087e-06 -514.59622 0 978683 -514.59622 -514.59622 2.0909014e-08 -1.427596e-08 1.6666234e-08 6.0336767e-08 -514.59622 0 Loop time of 1.93428 on 1 procs for 802 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 = -514.589022654 -514.596220033 -514.596220033 Force two-norm initial, final = 1.47633 5.41903e-11 Force max component initial, final = 1.29595 4.76985e-11 Final line search alpha, max atom move = 1 4.76985e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5619 | 1.5619 | 1.5619 | 0.0 | 80.75 Neigh | 0.19486 | 0.19486 | 0.19486 | 0.0 | 10.07 Comm | 0.059404 | 0.059404 | 0.059404 | 0.0 | 3.07 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.05 Other | | 0.1171 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 202 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978683 -514.74093 -514.74093 -313.62943 759.46317 165.25445 -1865.6059 -514.74093 0 978700 -514.74901 -514.74901 115.55477 -69.910612 488.63102 -72.056105 -514.74901 0 978800 -514.75029 -514.75029 -31.014187 -29.669108 -33.253607 -30.119847 -514.75029 0 978900 -514.7504 -514.7504 -46.944353 -21.103616 -20.15067 -99.578772 -514.7504 0 979000 -514.75043 -514.75043 -7.8741053 -1.9469499 -1.8485169 -19.826849 -514.75043 0 979100 -514.75044 -514.75044 0.036701644 -0.22595778 0.025560267 0.31050244 -514.75044 0 979200 -514.75044 -514.75044 -0.11907348 -0.18455974 0.42795391 -0.60061462 -514.75044 0 979300 -514.75044 -514.75044 0.086030355 0.0066370427 -0.1070342 0.35848822 -514.75044 0 979400 -514.75044 -514.75044 -0.027272354 -0.024949886 -0.029443678 -0.027423497 -514.75044 0 979500 -514.75044 -514.75044 -8.8719671e-06 0.00013160607 8.7676834e-05 -0.0002458988 -514.75044 0 979600 -514.75044 -514.75044 -1.8170761e-06 -2.1499835e-06 -3.1014954e-06 -1.9974945e-07 -514.75044 0 979689 -514.75044 -514.75044 -5.4673582e-08 -4.8263046e-08 -8.3129305e-08 -3.2628394e-08 -514.75044 0 Loop time of 2.47474 on 1 procs for 1006 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 = -514.740929255 -514.750442574 -514.750442574 Force two-norm initial, final = 1.6725 8.15437e-11 Force max component initial, final = 1.4742 6.56765e-11 Final line search alpha, max atom move = 1 6.56765e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6931 | 1.6931 | 1.6931 | 0.0 | 68.42 Neigh | 0.46958 | 0.46958 | 0.46958 | 0.0 | 18.98 Comm | 0.086614 | 0.086614 | 0.086614 | 0.0 | 3.50 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.04 Other | | 0.2241 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 428 Dangerous builds = 322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979689 -514.91057 -514.91057 -435.68911 649.97642 118.16149 -2075.2052 -514.91057 0 979700 -514.92058 -514.92058 -87.964315 -75.621813 -95.820851 -92.450282 -514.92058 0 979800 -514.92215 -514.92215 -6.3113518 -9.4938689 -3.0265357 -6.4136508 -514.92215 0 979900 -514.92215 -514.92215 5.7919492 5.1434102 5.524351 6.7080863 -514.92215 0 980000 -514.92215 -514.92215 -0.99636536 -1.398841 -1.62501 0.034754843 -514.92215 0 980100 -514.92215 -514.92215 -0.032118661 -0.043898104 -0.022612745 -0.029845135 -514.92215 0 980102 -514.92215 -514.92215 -0.0095200691 0.15415631 -0.10439839 -0.078318127 -514.92215 0 Loop time of 0.584543 on 1 procs for 413 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 = -514.910565245 -514.922151777 -514.922151777 Force two-norm initial, final = 1.80608 0.000163463 Force max component initial, final = 1.63942 0.000121708 Final line search alpha, max atom move = 1 0.000121708 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46692 | 0.46692 | 0.46692 | 0.0 | 79.88 Neigh | 0.042932 | 0.042932 | 0.042932 | 0.0 | 7.34 Comm | 0.015713 | 0.015713 | 0.015713 | 0.0 | 2.69 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.07 Other | | 0.05845 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 980102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980102 -515.09101 -515.09101 -551.22695 421.93338 104.40343 -2180.0176 -515.09101 0 980200 -515.10336 -515.10336 25.983362 -1.2222497 2.4333287 76.739008 -515.10336 0 980300 -515.10346 -515.10346 21.62647 -5.234835 -7.5880275 77.702271 -515.10346 0 980400 -515.10353 -515.10353 15.091045 2.970188 1.6720948 40.630851 -515.10353 0 980500 -515.10354 -515.10354 8.2992141 1.2356039 15.88357 7.7784682 -515.10354 0 980600 -515.10354 -515.10354 1.0912227 1.0061625 1.9783604 0.28914528 -515.10354 0 980700 -515.10354 -515.10354 0.22438112 0.18640858 -0.099578986 0.58631376 -515.10354 0 980800 -515.10354 -515.10354 -0.14198117 -0.25878978 -0.083802892 -0.083350845 -515.10354 0 980883 -515.10354 -515.10354 -0.0017732454 -0.0050071599 0.0039647759 -0.0042773522 -515.10354 0 Loop time of 1.89885 on 1 procs for 781 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 = -515.091013334 -515.103544416 -515.103544416 Force two-norm initial, final = 1.84816 7.30755e-06 Force max component initial, final = 1.72172 3.95211e-06 Final line search alpha, max atom move = 1 3.95211e-06 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2572 | 1.2572 | 1.2572 | 0.0 | 66.21 Neigh | 0.42672 | 0.42672 | 0.42672 | 0.0 | 22.47 Comm | 0.083735 | 0.083735 | 0.083735 | 0.0 | 4.41 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.0014467 | 0.0014467 | 0.0014467 | 0.0 | 0.08 Other | | 0.1296 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 Neighbor list builds = 544 Dangerous builds = 479 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980883 -515.271 -515.271 -640.93979 127.32731 107.62468 -2157.7714 -515.271 0 980900 -515.28215 -515.28215 -21.124194 -55.480139 -6.8715819 -1.0208624 -515.28215 0 981000 -515.28334 -515.28334 16.021979 6.0227274 -4.9492897 46.992499 -515.28334 0 981100 -515.28338 -515.28338 13.329281 1.1921496 0.98970403 37.805989 -515.28338 0 981200 -515.2834 -515.2834 7.4382083 1.8521869 0.87117401 19.591264 -515.2834 0 981300 -515.2834 -515.2834 1.4441432 -0.19050799 4.6645144 -0.14157678 -515.2834 0 981400 -515.2834 -515.2834 0.68914318 0.99687264 1.591887 -0.52133011 -515.2834 0 981500 -515.2834 -515.2834 0.40595974 1.2118853 -0.39740194 0.40339583 -515.2834 0 981600 -515.2834 -515.2834 -0.25634544 -1.4498639 -1.2455208 1.9263484 -515.2834 0 981700 -515.2834 -515.2834 -0.0006707334 -0.022031874 0.078211957 -0.058192284 -515.2834 0 981800 -515.2834 -515.2834 3.4649912e-05 6.8855395e-05 3.7406792e-06 3.1353661e-05 -515.2834 0 981900 -515.2834 -515.2834 1.0267633e-07 1.1051314e-07 8.7480168e-08 1.1003569e-07 -515.2834 0 981958 -515.2834 -515.2834 8.1614459e-09 4.4484272e-08 2.3180988e-08 -4.3180922e-08 -515.2834 0 Loop time of 2.93966 on 1 procs for 1075 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 = -515.271000076 -515.283402369 -515.283402369 Force two-norm initial, final = 1.80495 6.38921e-11 Force max component initial, final = 1.7036 3.51025e-11 Final line search alpha, max atom move = 1 3.51025e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2037 | 2.2037 | 2.2037 | 0.0 | 74.96 Neigh | 0.43086 | 0.43086 | 0.43086 | 0.0 | 14.66 Comm | 0.096318 | 0.096318 | 0.096318 | 0.0 | 3.28 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 0.04 Other | | 0.2074 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 Neighbor list builds = 448 Dangerous builds = 393 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981958 -515.43886 -515.43886 -701.63918 -174.88178 112.82611 -2042.8619 -515.43886 0 982000 -515.4502 -515.4502 -19.205971 -96.570105 16.513964 22.438229 -515.4502 0 982100 -515.45049 -515.45049 6.2262348 12.417618 -3.3631137 9.6241997 -515.45049 0 982200 -515.4505 -515.4505 -3.820708 -6.0133657 -2.3201897 -3.1285687 -515.4505 0 982300 -515.4505 -515.4505 -0.19654901 -0.18303347 -0.16448523 -0.24212832 -515.4505 0 982400 -515.4505 -515.4505 0.042141547 -0.031195804 0.063121499 0.094498946 -515.4505 0 982500 -515.4505 -515.4505 0.00017587744 0.0016748163 -0.00024334468 -0.00090383927 -515.4505 0 982598 -515.4505 -515.4505 -4.6908417e-05 0.00014428442 -0.00042011552 0.00013510585 -515.4505 0 Loop time of 0.959726 on 1 procs for 640 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 = -515.438861207 -515.450498385 -515.450498385 Force two-norm initial, final = 1.71694 3.72263e-07 Force max component initial, final = 1.61235 3.31452e-07 Final line search alpha, max atom move = 1 3.31452e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79977 | 0.79977 | 0.79977 | 0.0 | 83.33 Neigh | 0.055848 | 0.055848 | 0.055848 | 0.0 | 5.82 Comm | 0.03575 | 0.03575 | 0.03575 | 0.0 | 3.73 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.07 Other | | 0.06752 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 88 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 : 982598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982598 -515.5838 -515.5838 -692.38682 -408.2528 132.02495 -1800.9326 -515.5838 0 982600 -515.58443 -515.58443 -223.83442 -362.55836 -511.87817 202.93327 -515.58443 0 982700 -515.59369 -515.59369 2.2439721 21.036026 -10.755162 -3.5489479 -515.59369 0 982800 -515.5937 -515.5937 2.6538171 -1.0680594 -0.030357167 9.059868 -515.5937 0 982900 -515.5937 -515.5937 0.2163017 0.20636159 3.3511877 -2.9086442 -515.5937 0 983000 -515.5937 -515.5937 0.24338278 0.47502653 0.31861943 -0.06349763 -515.5937 0 983100 -515.5937 -515.5937 0.0011908163 -0.060532604 -0.074356256 0.13846131 -515.5937 0 983200 -515.5937 -515.5937 0.060639475 0.067130577 0.11013234 0.0046555053 -515.5937 0 983251 -515.5937 -515.5937 0.23232426 0.16094656 0.24846799 0.28755822 -515.5937 0 Loop time of 1.48467 on 1 procs for 653 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 = -515.5837971 -515.593702532 -515.593702532 Force two-norm initial, final = 1.55117 0.000331859 Force max component initial, final = 1.42093 0.000226905 Final line search alpha, max atom move = 1 0.000226905 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2091 | 1.2091 | 1.2091 | 0.0 | 81.44 Neigh | 0.063776 | 0.063776 | 0.063776 | 0.0 | 4.30 Comm | 0.084147 | 0.084147 | 0.084147 | 0.0 | 5.67 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.05 Other | | 0.1268 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20150 ave 20150 max 20150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20150 Ave neighs/atom = 173.707 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 : 983251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983251 -515.6936 -515.6936 -525.15677 -494.2794 209.41452 -1290.6054 -515.6936 0 983300 -515.69942 -515.69942 21.449131 84.357206 52.800411 -72.810223 -515.69942 0 983400 -515.69954 -515.69954 -5.8484023 -13.306427 -13.075658 8.8368781 -515.69954 0 983500 -515.69956 -515.69956 -33.22592 -23.175787 13.752045 -90.254018 -515.69956 0 983600 -515.69957 -515.69957 0.5803243 -0.40051132 0.87933818 1.262146 -515.69957 0 983700 -515.69957 -515.69957 -0.035080277 -0.047841968 0.0072159795 -0.064614844 -515.69957 0 983771 -515.69957 -515.69957 0.0020560442 0.00016246473 0.0035984659 0.0024072018 -515.69957 0 Loop time of 1.27296 on 1 procs for 520 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 = -515.693596958 -515.699568651 -515.699568651 Force two-norm initial, final = 1.17639 3.43021e-06 Force max component initial, final = 1.01795 2.83721e-06 Final line search alpha, max atom move = 1 2.83721e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91422 | 0.91422 | 0.91422 | 0.0 | 71.82 Neigh | 0.17487 | 0.17487 | 0.17487 | 0.0 | 13.74 Comm | 0.063809 | 0.063809 | 0.063809 | 0.0 | 5.01 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.04 Other | | 0.1194 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 Neighbor list builds = 186 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983771 -515.7514 -515.7514 -168.5604 -438.48842 363.00132 -430.19412 -515.7514 0 983800 -515.75312 -515.75312 51.414943 95.031756 60.474073 -1.2609997 -515.75312 0 983900 -515.75318 -515.75318 -9.3755883 -19.047225 -18.579579 9.5000388 -515.75318 0 984000 -515.7532 -515.7532 -5.2305129 -4.3474826 -4.3177757 -7.0262806 -515.7532 0 984100 -515.7532 -515.7532 0.53115838 8.110201 8.2150855 -14.731811 -515.7532 0 984200 -515.75321 -515.75321 0.03546929 0.0037844203 0.064145611 0.038477838 -515.75321 0 984300 -515.75321 -515.75321 0.00027415446 0.0012768548 -0.00034280383 -0.00011158762 -515.75321 0 984400 -515.75321 -515.75321 -2.8178588e-05 -5.874014e-05 5.3908872e-06 -3.1186511e-05 -515.75321 0 984500 -515.75321 -515.75321 4.0845335e-07 4.1268684e-07 3.7756393e-07 4.3510927e-07 -515.75321 0 984581 -515.75321 -515.75321 -8.6483948e-10 -2.1840057e-09 3.6747542e-09 -4.0852669e-09 -515.75321 0 Loop time of 1.86503 on 1 procs for 810 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 = -515.751402619 -515.753210073 -515.753210073 Force two-norm initial, final = 0.609206 1.06268e-11 Force max component initial, final = 0.345776 3.22159e-12 Final line search alpha, max atom move = 1 3.22159e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.347 | 1.347 | 1.347 | 0.0 | 72.23 Neigh | 0.32034 | 0.32034 | 0.32034 | 0.0 | 17.18 Comm | 0.03583 | 0.03583 | 0.03583 | 0.0 | 1.92 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.05 Other | | 0.1608 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20150 ave 20150 max 20150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20150 Ave neighs/atom = 173.707 Neighbor list builds = 285 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984581 -515.75109 -515.75109 225.79988 -374.44107 545.16927 506.67143 -515.75109 0 984600 -515.75212 -515.75212 37.703331 156.24007 -18.799323 -24.330753 -515.75212 0 984700 -515.7522 -515.7522 3.9833076 3.6326522 3.9716665 4.3456042 -515.7522 0 984800 -515.75221 -515.75221 1.3063341 2.3547873 0.98221769 0.5819973 -515.75221 0 984900 -515.75221 -515.75221 0.08910201 0.082720797 0.52739547 -0.34281024 -515.75221 0 985000 -515.75221 -515.75221 0.0042721098 0.016494488 -0.0077288284 0.0040506701 -515.75221 0 985100 -515.75221 -515.75221 0.00020060342 0.00033458031 0.00094898756 -0.00068175761 -515.75221 0 985200 -515.75221 -515.75221 6.4794767e-05 7.4618006e-05 -3.4326963e-05 0.00015409326 -515.75221 0 985300 -515.75221 -515.75221 1.5642154e-08 -2.6578018e-06 1.6972818e-07 2.5350001e-06 -515.75221 0 985344 -515.75221 -515.75221 -2.5986023e-08 -1.0776763e-07 2.5357805e-09 2.7273779e-08 -515.75221 0 Loop time of 1.75207 on 1 procs for 763 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 = -515.751088004 -515.752209928 -515.752209928 Force two-norm initial, final = 0.678963 1.1125e-10 Force max component initial, final = 0.429876 8.50056e-11 Final line search alpha, max atom move = 1 8.50056e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.489 | 1.489 | 1.489 | 0.0 | 84.98 Neigh | 0.08961 | 0.08961 | 0.08961 | 0.0 | 5.11 Comm | 0.053993 | 0.053993 | 0.053993 | 0.0 | 3.08 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.05 Other | | 0.1185 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4390 ave 4390 max 4390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 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 : 985344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985344 -515.70674 -515.70674 386.91773 -478.9645 667.05242 972.66526 -515.70674 0 985400 -515.70909 -515.70909 3.8975886 16.582686 -31.982484 27.092563 -515.70909 0 985500 -515.70913 -515.70913 -12.325122 -11.149607 -18.325481 -7.5002788 -515.70913 0 985600 -515.70914 -515.70914 0.78622198 1.467722 0.14658047 0.74436349 -515.70914 0 985700 -515.70914 -515.70914 0.11421988 -1.3876713 0.041775074 1.6885559 -515.70914 0 985800 -515.70914 -515.70914 -0.015844654 -0.016341045 0.0094169745 -0.040609892 -515.70914 0 985899 -515.70914 -515.70914 -0.0020626037 -0.0023341358 -0.002108606 -0.0017450692 -515.70914 0 Loop time of 1.03337 on 1 procs for 555 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 = -515.706739873 -515.709135363 -515.709135363 Force two-norm initial, final = 1.03666 2.9542e-06 Force max component initial, final = 0.767042 1.84157e-06 Final line search alpha, max atom move = 1 1.84157e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90769 | 0.90769 | 0.90769 | 0.0 | 87.84 Neigh | 0.033882 | 0.033882 | 0.033882 | 0.0 | 3.28 Comm | 0.019085 | 0.019085 | 0.019085 | 0.0 | 1.85 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.05 Other | | 0.07206 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20158 ave 20158 max 20158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20158 Ave neighs/atom = 173.776 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 : 985899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985899 -515.63669 -515.63669 347.72391 -674.41202 693.54862 1024.0351 -515.63669 0 985900 -515.63699 -515.63699 -393.85591 -572.00559 -203.20346 -406.35868 -515.63699 0 986000 -515.63962 -515.63962 6.5983068 -3.8464263 5.9876754 17.653671 -515.63962 0 986100 -515.63963 -515.63963 -4.4782723 -3.6581921 -15.360127 5.583502 -515.63963 0 986200 -515.63963 -515.63963 0.6447595 -0.96745945 1.3134444 1.5882935 -515.63963 0 986300 -515.63963 -515.63963 -0.034447828 -0.030311391 -0.027396293 -0.045635802 -515.63963 0 986400 -515.63963 -515.63963 0.00023872032 0.00022359763 0.00022925025 0.00026331308 -515.63963 0 986500 -515.63963 -515.63963 -2.1072607e-06 -9.4712286e-07 -3.0444073e-06 -2.330252e-06 -515.63963 0 986531 -515.63963 -515.63963 -3.5029467e-08 -6.0449026e-08 -2.5600667e-08 -1.9038707e-08 -515.63963 0 Loop time of 1.24121 on 1 procs for 632 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 = -515.636694768 -515.639633429 -515.639633429 Force two-norm initial, final = 1.15008 2.2329e-10 Force max component initial, final = 0.807685 7.09504e-11 Final line search alpha, max atom move = 1 7.09504e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0803 | 1.0803 | 1.0803 | 0.0 | 87.04 Neigh | 0.036888 | 0.036888 | 0.036888 | 0.0 | 2.97 Comm | 0.045342 | 0.045342 | 0.045342 | 0.0 | 3.65 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.05 Other | | 0.07788 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20142 ave 20142 max 20142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20142 Ave neighs/atom = 173.638 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 : 986531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986531 -515.55223 -515.55223 251.38769 -800.74924 632.00091 922.9114 -515.55223 0 986600 -515.55499 -515.55499 -6.0942198 -26.92819 -2.4135992 11.05913 -515.55499 0 986700 -515.55501 -515.55501 -4.6098098 -1.673571 -5.8022599 -6.3535984 -515.55501 0 986800 -515.55501 -515.55501 0.10715458 -0.21106833 0.23657342 0.29595867 -515.55501 0 986859 -515.55501 -515.55501 -0.0039157164 0.0011400642 -0.021601139 0.0087139253 -515.55501 0 Loop time of 0.757144 on 1 procs for 328 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 = -515.552232853 -515.5550112 -515.5550112 Force two-norm initial, final = 1.12591 2.17686e-05 Force max component initial, final = 0.728027 1.70366e-05 Final line search alpha, max atom move = 1 1.70366e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63005 | 0.63005 | 0.63005 | 0.0 | 83.21 Neigh | 0.036963 | 0.036963 | 0.036963 | 0.0 | 4.88 Comm | 0.032201 | 0.032201 | 0.032201 | 0.0 | 4.25 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.04 Other | | 0.05753 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20162 ave 20162 max 20162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20162 Ave neighs/atom = 173.81 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 : 986859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986859 -515.46202 -515.46202 249.6673 -676.72984 550.52144 875.2103 -515.46202 0 986900 -515.46457 -515.46457 14.357266 -0.092767315 31.510806 11.653761 -515.46457 0 987000 -515.4646 -515.4646 0.92003965 0.5723714 1.0961133 1.0916342 -515.4646 0 987100 -515.4646 -515.4646 0.38043877 0.3355269 -0.19046786 0.99625728 -515.4646 0 987200 -515.4646 -515.4646 -0.37168297 0.086290115 0.29848006 -1.4998191 -515.4646 0 987300 -515.4646 -515.4646 0.010623026 -0.084919912 0.2179883 -0.10119931 -515.4646 0 987400 -515.4646 -515.4646 -0.00097125395 -0.0046854709 0.0068680965 -0.0050963874 -515.4646 0 987478 -515.4646 -515.4646 6.2001355e-05 0.0001853965 4.9742076e-05 -4.9134506e-05 -515.4646 0 Loop time of 1.30341 on 1 procs for 619 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 = -515.462018591 -515.464601576 -515.464601576 Force two-norm initial, final = 1.0195 1.99675e-07 Force max component initial, final = 0.690462 1.4632e-07 Final line search alpha, max atom move = 1 1.4632e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1043 | 1.1043 | 1.1043 | 0.0 | 84.72 Neigh | 0.023149 | 0.023149 | 0.023149 | 0.0 | 1.78 Comm | 0.066528 | 0.066528 | 0.066528 | 0.0 | 5.10 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.05 Other | | 0.1087 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20346 ave 20346 max 20346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20346 Ave neighs/atom = 175.397 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 : 987478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987478 -515.37393 -515.37393 349.03042 -332.36428 466.97201 912.48353 -515.37393 0 987500 -515.37631 -515.37631 -55.664067 3.5723003 -71.763415 -98.801087 -515.37631 0 987600 -515.37642 -515.37642 2.2020593 2.1234373 1.6677601 2.8149806 -515.37642 0 987700 -515.37642 -515.37642 -1.2509854 -0.93007566 -0.98502086 -1.8378598 -515.37642 0 987800 -515.37642 -515.37642 -0.208742 -0.26492338 0.15194069 -0.51324331 -515.37642 0 987900 -515.37642 -515.37642 0.0029063009 0.0013544441 0.004524595 0.0028398636 -515.37642 0 988000 -515.37642 -515.37642 5.1656194e-08 8.5263994e-06 -1.5761188e-05 7.3897574e-06 -515.37642 0 988100 -515.37642 -515.37642 -1.1983421e-06 -1.4106828e-06 -1.1381712e-06 -1.0461722e-06 -515.37642 0 988159 -515.37642 -515.37642 -1.2493966e-07 -4.8137316e-08 -2.1510105e-07 -1.1158062e-07 -515.37642 0 Loop time of 1.48318 on 1 procs for 681 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 = -515.37392698 -515.376418573 -515.376418573 Force two-norm initial, final = 0.899315 2.17765e-10 Force max component initial, final = 0.719934 1.69714e-10 Final line search alpha, max atom move = 1 1.69714e-10 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3037 | 1.3037 | 1.3037 | 0.0 | 87.90 Neigh | 0.02836 | 0.02836 | 0.02836 | 0.0 | 1.91 Comm | 0.020951 | 0.020951 | 0.020951 | 0.0 | 1.41 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.05 Other | | 0.1294 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20318 ave 20318 max 20318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20318 Ave neighs/atom = 175.155 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 : 988159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988159 -515.29547 -515.29547 466.16324 43.665335 381.09488 973.72952 -515.29547 0 988200 -515.29779 -515.29779 -1.619057 -5.2570615 -4.1888882 4.5887788 -515.29779 0 988300 -515.29784 -515.29784 -4.7818912 0.24355879 0.0025874873 -14.59182 -515.29784 0 988400 -515.29784 -515.29784 -0.074908783 -0.010386075 -0.068455412 -0.14588486 -515.29784 0 988500 -515.29784 -515.29784 -7.8673431e-05 -0.00012068711 -0.00063251458 0.0005171814 -515.29784 0 988600 -515.29784 -515.29784 -1.1773947e-06 1.0431644e-05 1.3987318e-05 -2.7951146e-05 -515.29784 0 988621 -515.29784 -515.29784 -7.3659455e-09 1.1204863e-08 -1.9894894e-09 -3.131321e-08 -515.29784 0 Loop time of 0.975258 on 1 procs for 462 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 = -515.295474241 -515.297841355 -515.297841355 Force two-norm initial, final = 0.870058 1.46937e-10 Force max component initial, final = 0.768371 3.25379e-11 Final line search alpha, max atom move = 1 3.25379e-11 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80813 | 0.80813 | 0.80813 | 0.0 | 82.86 Neigh | 0.01979 | 0.01979 | 0.01979 | 0.0 | 2.03 Comm | 0.05748 | 0.05748 | 0.05748 | 0.0 | 5.89 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.05 Other | | 0.08925 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20318 ave 20318 max 20318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20318 Ave neighs/atom = 175.155 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 : 988621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988621 -515.23389 -515.23389 506.56175 285.70302 284.00247 949.97974 -515.23389 0 988700 -515.23578 -515.23578 -0.85980825 -0.73790917 -2.3916503 0.55013473 -515.23578 0 988800 -515.23578 -515.23578 -3.7664427 -0.8108877 -0.4136158 -10.074825 -515.23578 0 988900 -515.23579 -515.23579 -0.3606403 -0.36678259 -0.28835393 -0.42678437 -515.23579 0 989000 -515.23579 -515.23579 0.0053335312 -0.033582424 0.11338355 -0.063800537 -515.23579 0 989100 -515.23579 -515.23579 -6.9059383e-06 -9.7889817e-05 -3.2880755e-05 0.00011005276 -515.23579 0 989200 -515.23579 -515.23579 2.1089471e-09 1.3537413e-07 9.4577487e-08 -2.2362477e-07 -515.23579 0 989300 -515.23579 -515.23579 7.4429266e-08 1.3294078e-07 4.8561473e-08 4.1785543e-08 -515.23579 0 989308 -515.23579 -515.23579 7.7957285e-09 4.4846625e-08 -1.4495606e-08 -6.963833e-09 -515.23579 0 Loop time of 0.977746 on 1 procs for 687 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 = -515.233887954 -515.235785257 -515.235785257 Force two-norm initial, final = 0.846072 3.86862e-11 Force max component initial, final = 0.749794 3.54014e-11 Final line search alpha, max atom move = 1 3.54014e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80424 | 0.80424 | 0.80424 | 0.0 | 82.25 Neigh | 0.06558 | 0.06558 | 0.06558 | 0.0 | 6.71 Comm | 0.035522 | 0.035522 | 0.035522 | 0.0 | 3.63 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.08 Other | | 0.07146 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20286 ave 20286 max 20286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20286 Ave neighs/atom = 174.879 Neighbor list builds = 58 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 : 989308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989308 -515.19561 -515.19561 415.45627 306.29003 169.13565 770.94313 -515.19561 0 989400 -515.1967 -515.1967 -30.478354 -25.894276 -21.452265 -44.088522 -515.1967 0 989500 -515.19671 -515.19671 0.22375102 0.87587856 0.85365476 -1.0582803 -515.19671 0 989600 -515.19671 -515.19671 -0.27750023 -0.85998864 -0.083370044 0.110858 -515.19671 0 989700 -515.19671 -515.19671 -0.38262705 -0.53466335 -0.25173246 -0.36148534 -515.19671 0 989800 -515.19671 -515.19671 0.00095041495 0.0043265036 0.0030387655 -0.0045140242 -515.19671 0 989900 -515.19671 -515.19671 1.3641643e-05 1.8495949e-05 -7.4798913e-06 2.9908872e-05 -515.19671 0 990000 -515.19671 -515.19671 2.7031567e-07 -2.4322224e-06 -2.8187815e-06 6.0619509e-06 -515.19671 0 990091 -515.19671 -515.19671 -1.3845047e-08 -1.1475247e-08 1.9009269e-08 -4.9069161e-08 -515.19671 0 Loop time of 1.36086 on 1 procs for 783 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 = -515.195610633 -515.196707916 -515.196707916 Force two-norm initial, final = 0.687245 5.5556e-11 Force max component initial, final = 0.60864 3.87412e-11 Final line search alpha, max atom move = 1 3.87412e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0754 | 1.0754 | 1.0754 | 0.0 | 79.03 Neigh | 0.11347 | 0.11347 | 0.11347 | 0.0 | 8.34 Comm | 0.049704 | 0.049704 | 0.049704 | 0.0 | 3.65 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.05 Other | | 0.1214 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 98 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 : 990091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990091 -515.18592 -515.18592 189.38538 130.56162 20.525659 417.06885 -515.18592 0 990100 -515.18619 -515.18619 -49.765227 -76.405739 -54.426046 -18.463897 -515.18619 0 990200 -515.18629 -515.18629 2.1694163 3.0493963 1.9433063 1.5155463 -515.18629 0 990300 -515.18629 -515.18629 2.0560251 -1.3519203 6.822088 0.69790755 -515.18629 0 990400 -515.18629 -515.18629 1.0222366 1.4423425 0.51402714 1.1103402 -515.18629 0 990500 -515.18629 -515.18629 0.30140782 -0.70835994 0.6782569 0.93432649 -515.18629 0 990600 -515.18629 -515.18629 -0.0026422136 0.12013681 -0.082333873 -0.045729577 -515.18629 0 990676 -515.18629 -515.18629 -0.045965214 0.10397943 -0.083992146 -0.15788293 -515.18629 0 Loop time of 0.796863 on 1 procs for 585 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 = -515.185920061 -515.186291511 -515.186291511 Force two-norm initial, final = 0.355144 0.000212854 Force max component initial, final = 0.329337 0.000124672 Final line search alpha, max atom move = 1 0.000124672 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67171 | 0.67171 | 0.67171 | 0.0 | 84.29 Neigh | 0.015529 | 0.015529 | 0.015529 | 0.0 | 1.95 Comm | 0.018431 | 0.018431 | 0.018431 | 0.0 | 2.31 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.07 Other | | 0.09051 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 990676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990676 -515.20357 -515.20357 -93.498147 -122.7011 -129.20776 -28.585581 -515.20357 0 990700 -515.20386 -515.20386 25.407831 7.6045621 16.012597 52.606333 -515.20386 0 990800 -515.20387 -515.20387 -0.64638941 -2.2203413 -4.2833147 4.5644877 -515.20387 0 990900 -515.20388 -515.20388 8.1095914 7.9494236 6.5274403 9.8519103 -515.20388 0 991000 -515.20388 -515.20388 -4.395945 -9.8906577 -7.0603744 3.763197 -515.20388 0 991100 -515.20388 -515.20388 0.46524293 -0.51876198 0.45766777 1.456823 -515.20388 0 991200 -515.20388 -515.20388 -0.13218895 0.13018094 -0.38350872 -0.14323907 -515.20388 0 991300 -515.20388 -515.20388 0.00048930236 -3.0348257e-05 0.000174602 0.0013236533 -515.20388 0 991400 -515.20388 -515.20388 2.4732164e-05 -1.6201874e-05 6.6552028e-05 2.3846338e-05 -515.20388 0 991460 -515.20388 -515.20388 1.6163532e-08 1.9284607e-08 1.8512661e-08 1.0693329e-08 -515.20388 0 Loop time of 1.57811 on 1 procs for 784 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 = -515.203565788 -515.203883352 -515.203883352 Force two-norm initial, final = 0.175062 7.92096e-11 Force max component initial, final = 0.102039 1.8303e-11 Final line search alpha, max atom move = 1 1.8303e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3597 | 1.3597 | 1.3597 | 0.0 | 86.16 Neigh | 0.02573 | 0.02573 | 0.02573 | 0.0 | 1.63 Comm | 0.0364 | 0.0364 | 0.0364 | 0.0 | 2.31 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.012996 | 0.012996 | 0.012996 | 0.0 | 0.82 Other | | 0.1432 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 991460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991460 -515.24162 -515.24162 -315.19639 -290.66098 -251.87329 -403.05489 -515.24162 0 991500 -515.2425 -515.2425 -8.1849561 13.103212 -22.974069 -14.68401 -515.2425 0 991600 -515.24252 -515.24252 -0.23089402 -3.8464616 -0.22646423 3.3802437 -515.24252 0 991700 -515.24252 -515.24252 1.2383368 3.5086743 0.50670734 -0.30037139 -515.24252 0 991800 -515.24252 -515.24252 0.46565829 -0.64857754 -1.0028888 3.0484412 -515.24252 0 991900 -515.24252 -515.24252 0.35857026 -0.06297367 0.56802372 0.57066073 -515.24252 0 992000 -515.24252 -515.24252 0.077203089 -0.10957832 0.11699161 0.22419598 -515.24252 0 992100 -515.24252 -515.24252 0.059107475 0.035578023 0.055692577 0.086051825 -515.24252 0 992200 -515.24252 -515.24252 0.0060224703 -0.00060629567 0.011798375 0.0068753315 -515.24252 0 992248 -515.24252 -515.24252 4.7251549e-06 9.2016944e-06 7.9821822e-06 -3.0084119e-06 -515.24252 0 Loop time of 1.06802 on 1 procs for 788 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 = -515.241619469 -515.242521892 -515.242521892 Force two-norm initial, final = 0.472934 1.40938e-08 Force max component initial, final = 0.318287 7.266e-09 Final line search alpha, max atom move = 1 7.266e-09 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85887 | 0.85887 | 0.85887 | 0.0 | 80.42 Neigh | 0.06153 | 0.06153 | 0.06153 | 0.0 | 5.76 Comm | 0.043089 | 0.043089 | 0.043089 | 0.0 | 4.03 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.07 Other | | 0.1036 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20278 ave 20278 max 20278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20278 Ave neighs/atom = 174.81 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 : 992248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992248 -515.29396 -515.29396 -416.17376 -252.64084 -345.81304 -650.06738 -515.29396 0 992300 -515.29554 -515.29554 -31.612423 -68.91027 -37.600312 11.673313 -515.29554 0 992400 -515.29558 -515.29558 -9.0562151 6.57402 1.2257415 -34.968407 -515.29558 0 992500 -515.29559 -515.29559 8.5570478 6.5710439 7.1134299 11.98667 -515.29559 0 992600 -515.29559 -515.29559 0.012545092 -0.13295606 -0.098458005 0.26904934 -515.29559 0 992700 -515.29559 -515.29559 -0.11310919 -0.20787014 -0.046379622 -0.08507781 -515.29559 0 992751 -515.29559 -515.29559 -0.053348058 -0.10435209 -0.0076571306 -0.048034955 -515.29559 0 Loop time of 0.725478 on 1 procs for 503 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.293959146 -515.295591728 -515.295591728 Force two-norm initial, final = 0.655575 9.18533e-05 Force max component initial, final = 0.513266 8.23805e-05 Final line search alpha, max atom move = 1 8.23805e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49353 | 0.49353 | 0.49353 | 0.0 | 68.03 Neigh | 0.16104 | 0.16104 | 0.16104 | 0.0 | 22.20 Comm | 0.020867 | 0.020867 | 0.020867 | 0.0 | 2.88 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.06 Other | | 0.04953 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20546 ave 20546 max 20546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20546 Ave neighs/atom = 177.121 Neighbor list builds = 211 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992751 -515.35671 -515.35671 -410.9848 -16.451249 -424.76195 -791.74119 -515.35671 0 992800 -515.35887 -515.35887 -18.06472 -42.566403 -5.1928154 -6.4349433 -515.35887 0 992900 -515.35891 -515.35891 -22.547901 -20.338367 -15.943751 -31.361585 -515.35891 0 993000 -515.35891 -515.35891 1.8151091 -0.56394489 -1.1565688 7.1658411 -515.35891 0 993100 -515.35891 -515.35891 -0.088664326 0.42068131 0.45337476 -1.140049 -515.35891 0 993200 -515.35891 -515.35891 0.071369857 0.2368389 0.085986356 -0.10871569 -515.35891 0 993300 -515.35891 -515.35891 0.0055007273 -0.0075711526 0.0027477372 0.021325597 -515.35891 0 993400 -515.35891 -515.35891 0.0047889924 0.0085730605 -0.0032283645 0.0090222813 -515.35891 0 993500 -515.35891 -515.35891 -0.00029716923 -0.00034847794 -0.00022359812 -0.00031943162 -515.35891 0 993600 -515.35891 -515.35891 1.8532413e-08 -9.1144808e-08 2.020399e-07 -5.5297854e-08 -515.35891 0 993643 -515.35891 -515.35891 1.9305004e-08 1.4272148e-08 1.7513171e-08 2.6129693e-08 -515.35891 0 Loop time of 1.1962 on 1 procs for 892 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 = -515.356712912 -515.358911283 -515.358911283 Force two-norm initial, final = 0.755245 3.40664e-11 Force max component initial, final = 0.624991 2.06253e-11 Final line search alpha, max atom move = 1 2.06253e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99198 | 0.99198 | 0.99198 | 0.0 | 82.93 Neigh | 0.057942 | 0.057942 | 0.057942 | 0.0 | 4.84 Comm | 0.028738 | 0.028738 | 0.028738 | 0.0 | 2.40 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.07 Other | | 0.1165 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20258 ave 20258 max 20258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20258 Ave neighs/atom = 174.638 Neighbor list builds = 108 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 : 993643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993643 -515.42594 -515.42594 -366.24896 283.39266 -498.86472 -883.2748 -515.42594 0 993700 -515.42847 -515.42847 -25.119294 -50.414042 13.787358 -38.731197 -515.42847 0 993800 -515.42855 -515.42855 1.4484774 -0.33650849 -0.30175499 4.9836956 -515.42855 0 993900 -515.42855 -515.42855 2.2095904 5.2928921 2.3005677 -0.96468864 -515.42855 0 994000 -515.42855 -515.42855 -0.10007421 -0.12920501 -0.14806377 -0.022953846 -515.42855 0 994100 -515.42855 -515.42855 -0.005198557 -0.0047930481 -0.0021928489 -0.0086097741 -515.42855 0 994194 -515.42855 -515.42855 -0.00025978083 -0.0016237231 0.0022003916 -0.0013560109 -515.42855 0 Loop time of 1.15364 on 1 procs for 551 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 = -515.425936036 -515.42854764 -515.42854764 Force two-norm initial, final = 0.875062 2.42137e-06 Force max component initial, final = 0.697097 1.73651e-06 Final line search alpha, max atom move = 1 1.73651e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95355 | 0.95355 | 0.95355 | 0.0 | 82.66 Neigh | 0.075645 | 0.075645 | 0.075645 | 0.0 | 6.56 Comm | 0.046722 | 0.046722 | 0.046722 | 0.0 | 4.05 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.05 Other | | 0.07709 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 72 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 : 994194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994194 -515.49639 -515.49639 -323.18076 523.76018 -570.54001 -922.76245 -515.49639 0 994200 -515.49856 -515.49856 125.64057 197.39564 43.133205 136.39288 -515.49856 0 994300 -515.49924 -515.49924 -4.6495651 -9.0949714 -1.0037995 -3.8499242 -515.49924 0 994400 -515.49925 -515.49925 1.9332529 3.3488603 -0.27320005 2.7240983 -515.49925 0 994500 -515.49925 -515.49925 0.20740974 0.22599836 0.07450809 0.32172276 -515.49925 0 994600 -515.49925 -515.49925 -0.11352116 -0.12030667 -0.070689976 -0.14956684 -515.49925 0 994700 -515.49925 -515.49925 -0.00027775584 -0.000330296 -0.00034913095 -0.00015384059 -515.49925 0 994800 -515.49925 -515.49925 1.4066315e-07 1.7313013e-07 9.5710759e-08 1.5314857e-07 -515.49925 0 994803 -515.49925 -515.49925 5.6429743e-08 -2.9216434e-08 -1.4814271e-08 2.1331993e-07 -515.49925 0 Loop time of 1.26379 on 1 procs for 609 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 = -515.496390759 -515.49924851 -515.49924851 Force two-norm initial, final = 0.989164 1.98529e-10 Force max component initial, final = 0.728118 1.68334e-10 Final line search alpha, max atom move = 1 1.68334e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0193 | 1.0193 | 1.0193 | 0.0 | 80.65 Neigh | 0.073723 | 0.073723 | 0.073723 | 0.0 | 5.83 Comm | 0.049657 | 0.049657 | 0.049657 | 0.0 | 3.93 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.05 Other | | 0.1204 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 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 : 994803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994803 -515.56117 -515.56117 -326.34783 582.72837 -631.19106 -930.58082 -515.56117 0 994900 -515.56408 -515.56408 -11.749529 -6.3720272 -30.267848 1.3912885 -515.56408 0 995000 -515.5641 -515.5641 -1.6639399 -0.51254839 -3.1571843 -1.3220869 -515.5641 0 995100 -515.5641 -515.5641 -0.010879478 -0.083378912 0.21067873 -0.15993825 -515.5641 0 995200 -515.5641 -515.5641 0.0039180746 0.01875392 -0.012723974 0.0057242782 -515.5641 0 995300 -515.5641 -515.5641 2.8652194e-06 -3.2635066e-05 4.0390752e-06 3.7191649e-05 -515.5641 0 995400 -515.5641 -515.5641 3.4120306e-08 1.4169104e-08 5.4142788e-08 3.4049027e-08 -515.5641 0 995464 -515.5641 -515.5641 -2.2289576e-08 -3.0174159e-08 -4.0220225e-08 3.5256572e-09 -515.5641 0 Loop time of 0.681556 on 1 procs for 661 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 = -515.561170762 -515.564101533 -515.564101533 Force two-norm initial, final = 1.03387 4.00113e-11 Force max component initial, final = 0.73415 3.17319e-11 Final line search alpha, max atom move = 1 3.17319e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55679 | 0.55679 | 0.55679 | 0.0 | 81.69 Neigh | 0.044926 | 0.044926 | 0.044926 | 0.0 | 6.59 Comm | 0.021089 | 0.021089 | 0.021089 | 0.0 | 3.09 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.09 Other | | 0.05802 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20062 ave 20062 max 20062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20062 Ave neighs/atom = 172.948 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 : 995464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995464 -515.61043 -515.61043 -330.80272 497.97035 -627.15307 -863.22545 -515.61043 0 995500 -515.61293 -515.61293 19.171186 18.612073 4.3609406 34.540546 -515.61293 0 995600 -515.61303 -515.61303 2.1305853 0.68035249 3.1481131 2.5632902 -515.61303 0 995700 -515.61303 -515.61303 0.44100213 -1.7925736 2.2225565 0.89302351 -515.61303 0 995800 -515.61303 -515.61303 -0.02658287 -0.038888685 0.041985781 -0.082845708 -515.61303 0 995900 -515.61303 -515.61303 1.0049079e-05 0.00029699032 -0.00092614825 0.00065930517 -515.61303 0 995984 -515.61303 -515.61303 3.4936176e-07 1.383929e-06 1.8924669e-06 -2.2283106e-06 -515.61303 0 Loop time of 0.728124 on 1 procs for 520 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 = -515.610433515 -515.613031195 -515.613031195 Force two-norm initial, final = 0.959694 2.71258e-09 Force max component initial, final = 0.680878 1.75772e-09 Final line search alpha, max atom move = 1 1.75772e-09 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58633 | 0.58633 | 0.58633 | 0.0 | 80.53 Neigh | 0.033681 | 0.033681 | 0.033681 | 0.0 | 4.63 Comm | 0.042305 | 0.042305 | 0.042305 | 0.0 | 5.81 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.07 Other | | 0.06521 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 995984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995984 -515.63134 -515.63134 -193.88449 474.73454 -535.30597 -521.08204 -515.63134 0 996000 -515.6325 -515.6325 -46.095509 -65.861105 -8.3936608 -64.031762 -515.6325 0 996100 -515.63267 -515.63267 -0.85506724 4.3051527 -2.8105939 -4.0597605 -515.63267 0 996200 -515.63269 -515.63269 -0.45267419 -0.50409744 -2.2914678 1.4375426 -515.63269 0 996300 -515.63269 -515.63269 0.29897095 0.85425619 0.020699243 0.021957412 -515.63269 0 996400 -515.63269 -515.63269 -0.019828699 0.41194816 -0.37312147 -0.098312797 -515.63269 0 996481 -515.63269 -515.63269 0.0068007264 0.059646423 -0.012702898 -0.026541346 -515.63269 0 Loop time of 0.763273 on 1 procs for 497 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 = -515.631343132 -515.632692135 -515.632692135 Force two-norm initial, final = 0.717544 5.81052e-05 Force max component initial, final = 0.422141 4.7018e-05 Final line search alpha, max atom move = 1 4.7018e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59407 | 0.59407 | 0.59407 | 0.0 | 77.83 Neigh | 0.07461 | 0.07461 | 0.07461 | 0.0 | 9.78 Comm | 0.028218 | 0.028218 | 0.028218 | 0.0 | 3.70 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.06 Other | | 0.06582 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20054 ave 20054 max 20054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20054 Ave neighs/atom = 172.879 Neighbor list builds = 74 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 : 996481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996481 -515.60722 -515.60722 187.29793 619.8633 -378.4225 320.45299 -515.60722 0 996500 -515.6085 -515.6085 4.8041848 18.57211 -23.020281 18.860725 -515.6085 0 996600 -515.60861 -515.60861 -15.609348 -8.514914 -21.774703 -16.538426 -515.60861 0 996700 -515.60862 -515.60862 2.1788927 8.8596286 8.8947839 -11.217734 -515.60862 0 996800 -515.60863 -515.60863 4.6530384 5.9345751 5.8140805 2.2104596 -515.60863 0 996900 -515.60864 -515.60864 0.63374905 1.5270628 0.19447132 0.17971303 -515.60864 0 996936 -515.60864 -515.60864 -0.0024971212 -0.0057075737 0.0051187544 -0.0069025442 -515.60864 0 Loop time of 0.780869 on 1 procs for 455 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 = -515.607215183 -515.608638381 -515.608638381 Force two-norm initial, final = 0.654024 1.6814e-05 Force max component initial, final = 0.488764 5.44279e-06 Final line search alpha, max atom move = 1 5.44279e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62586 | 0.62586 | 0.62586 | 0.0 | 80.15 Neigh | 0.084446 | 0.084446 | 0.084446 | 0.0 | 10.81 Comm | 0.01635 | 0.01635 | 0.01635 | 0.0 | 2.09 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.06 Other | | 0.05364 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 Neighbor list builds = 130 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 : 996936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996936 -515.53204 -515.53204 627.26943 746.78099 -216.8732 1351.9005 -515.53204 0 997000 -515.53766 -515.53766 -39.259262 -48.872002 -14.402727 -54.503058 -515.53766 0 997100 -515.53777 -515.53777 6.8393609 -1.1599918 21.625004 0.053070119 -515.53777 0 997200 -515.53777 -515.53777 -0.65445262 -0.41765448 -0.56402753 -0.98167585 -515.53777 0 997300 -515.53777 -515.53777 -0.019317722 -0.072054683 0.022814605 -0.0087130879 -515.53777 0 997400 -515.53777 -515.53777 -0.00013914511 -0.00030596463 -8.1293281e-05 -3.0177406e-05 -515.53777 0 997500 -515.53777 -515.53777 -6.0393987e-05 2.1535665e-05 -0.00010634217 -9.6375457e-05 -515.53777 0 997519 -515.53777 -515.53777 5.3194142e-06 6.6181346e-06 1.0834724e-05 -1.4946156e-06 -515.53777 0 Loop time of 0.687472 on 1 procs for 583 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 = -515.532039832 -515.537771645 -515.537771645 Force two-norm initial, final = 1.29338 1.11136e-08 Force max component initial, final = 1.06607 8.54818e-09 Final line search alpha, max atom move = 1 8.54818e-09 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51539 | 0.51539 | 0.51539 | 0.0 | 74.97 Neigh | 0.10343 | 0.10343 | 0.10343 | 0.0 | 15.04 Comm | 0.018484 | 0.018484 | 0.018484 | 0.0 | 2.69 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.08 Other | | 0.0495 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20058 ave 20058 max 20058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20058 Ave neighs/atom = 172.914 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 : 997519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997519 -515.42022 -515.42022 835.22502 679.17724 -125.42354 1951.9214 -515.42022 0 997600 -515.43025 -515.43025 17.743403 -13.860975 2.0598242 65.031359 -515.43025 0 997700 -515.43042 -515.43042 -4.477803 -3.6431107 -0.50005114 -9.2902471 -515.43042 0 997800 -515.43042 -515.43042 0.061738477 0.10457275 0.22316251 -0.14251983 -515.43042 0 997881 -515.43042 -515.43042 -0.012913743 0.021073404 -0.00094902533 -0.058865608 -515.43042 0 Loop time of 0.379007 on 1 procs for 362 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 = -515.420223007 -515.43042199 -515.43042199 Force two-norm initial, final = 1.7239 6.03609e-05 Force max component initial, final = 1.53972 4.64323e-05 Final line search alpha, max atom move = 1 4.64323e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30396 | 0.30396 | 0.30396 | 0.0 | 80.20 Neigh | 0.032282 | 0.032282 | 0.032282 | 0.0 | 8.52 Comm | 0.011864 | 0.011864 | 0.011864 | 0.0 | 3.13 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.09 Other | | 0.03049 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 997881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997881 -515.28501 -515.28501 801.69024 409.96148 -115.83968 2110.9489 -515.28501 0 997900 -515.29567 -515.29567 25.189491 49.571812 16.616547 9.3801134 -515.29567 0 998000 -515.29654 -515.29654 -0.84665423 -1.0098028 -0.11794372 -1.4122162 -515.29654 0 998100 -515.29654 -515.29654 1.8754359 3.0973789 1.5763523 0.9525764 -515.29654 0 998200 -515.29654 -515.29654 0.011074941 -0.019921624 0.035273046 0.017873403 -515.29654 0 998300 -515.29654 -515.29654 -5.7495163e-06 -1.302505e-05 -1.7077817e-05 1.2854318e-05 -515.29654 0 998400 -515.29654 -515.29654 -5.8986502e-07 -1.4480874e-06 -7.9551724e-07 4.7400957e-07 -515.29654 0 998456 -515.29654 -515.29654 2.3802739e-09 -1.1726133e-08 1.1933853e-09 1.767357e-08 -515.29654 0 Loop time of 0.755741 on 1 procs for 575 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 = -515.285012783 -515.296538456 -515.296538456 Force two-norm initial, final = 1.80516 1.9586e-11 Force max component initial, final = 1.66583 1.39457e-11 Final line search alpha, max atom move = 1 1.39457e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61164 | 0.61164 | 0.61164 | 0.0 | 80.93 Neigh | 0.053978 | 0.053978 | 0.053978 | 0.0 | 7.14 Comm | 0.018828 | 0.018828 | 0.018828 | 0.0 | 2.49 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.016201 | 0.016201 | 0.016201 | 0.0 | 2.14 Other | | 0.05497 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 998456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998456 -515.13083 -515.13083 668.22394 20.023544 -132.14644 2116.7947 -515.13083 0 998500 -515.14218 -515.14218 -67.613253 16.123651 -31.740171 -187.22324 -515.14218 0 998600 -515.14232 -515.14232 0.95250584 5.0002731 -3.2923579 1.1496023 -515.14232 0 998700 -515.14233 -515.14233 3.0704938 2.5915683 4.3682473 2.2516657 -515.14233 0 998800 -515.14233 -515.14233 0.27069684 0.20124792 0.14317473 0.46766788 -515.14233 0 998893 -515.14233 -515.14233 0.027012274 0.00057335066 0.048220855 0.032242618 -515.14233 0 Loop time of 0.657264 on 1 procs for 437 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 = -515.130832993 -515.142327441 -515.142327441 Force two-norm initial, final = 1.78676 5.58574e-05 Force max component initial, final = 1.67105 3.8078e-05 Final line search alpha, max atom move = 1 3.8078e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48323 | 0.48323 | 0.48323 | 0.0 | 73.52 Neigh | 0.082457 | 0.082457 | 0.082457 | 0.0 | 12.55 Comm | 0.015538 | 0.015538 | 0.015538 | 0.0 | 2.36 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.06 Other | | 0.0755 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 998893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998893 -514.96432 -514.96432 531.54597 -370.56929 -134.91559 2100.1228 -514.96432 0 998900 -514.97346 -514.97346 -32.376282 -347.79411 -104.65798 355.32325 -514.97346 0 999000 -514.97561 -514.97561 22.00269 62.877298 17.004381 -13.873609 -514.97561 0 999100 -514.97562 -514.97562 3.8314291 6.8391075 0.9829616 3.6722182 -514.97562 0 999200 -514.97562 -514.97562 -0.23390698 -0.093636446 -0.96908955 0.36100505 -514.97562 0 999300 -514.97562 -514.97562 0.14964133 0.13091937 0.1631909 0.15481372 -514.97562 0 999400 -514.97562 -514.97562 0.00049114649 0.0033476351 -0.0020558235 0.0001816279 -514.97562 0 999500 -514.97562 -514.97562 1.7953393e-05 0.00011382666 -6.4539119e-05 4.5726364e-06 -514.97562 0 999600 -514.97562 -514.97562 9.7615834e-08 -4.5699934e-07 9.3902542e-08 6.559443e-07 -514.97562 0 999689 -514.97562 -514.97562 -1.9620675e-09 -3.5450192e-08 -9.7938455e-09 3.9357835e-08 -514.97562 0 Loop time of 0.861958 on 1 procs for 796 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 = -514.964317055 -514.975621167 -514.975621167 Force two-norm initial, final = 1.79873 4.26684e-11 Force max component initial, final = 1.65836 3.10724e-11 Final line search alpha, max atom move = 1 3.10724e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72278 | 0.72278 | 0.72278 | 0.0 | 83.85 Neigh | 0.033582 | 0.033582 | 0.033582 | 0.0 | 3.90 Comm | 0.031801 | 0.031801 | 0.031801 | 0.0 | 3.69 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.09 Other | | 0.07284 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 999689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999689 -514.79619 -514.79619 438.6974 -662.51562 -112.99965 2091.6075 -514.79619 0 999700 -514.80596 -514.80596 61.055906 55.769278 127.93953 -0.54109276 -514.80596 0 999800 -514.80726 -514.80726 37.258819 32.783672 30.001701 48.991085 -514.80726 0 999900 -514.8073 -514.8073 10.613508 12.467923 17.059213 2.3133893 -514.8073 0 1000000 -514.8073 -514.8073 1.5213102 3.7516613 3.4546558 -2.6423864 -514.8073 0 1000100 -514.80731 -514.80731 -0.13337993 0.30047595 -0.23841443 -0.46220129 -514.80731 0 1000200 -514.80731 -514.80731 -0.072610477 0.49665515 -1.0397598 0.32527319 -514.80731 0 1000300 -514.80731 -514.80731 0.090412182 0.073090769 0.083763733 0.11438204 -514.80731 0 1000400 -514.80731 -514.80731 -1.9749388e-05 -0.00028127063 -0.00020849852 0.00043052099 -514.80731 0 1000456 -514.80731 -514.80731 2.08744e-05 -0.00050866437 0.0005053634 6.592417e-05 -514.80731 0 Loop time of 1.47909 on 1 procs for 767 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 = -514.796188757 -514.807305371 -514.807305371 Force two-norm initial, final = 1.84051 5.70928e-07 Force max component initial, final = 1.65202 4.01972e-07 Final line search alpha, max atom move = 1 4.01972e-07 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0574 | 1.0574 | 1.0574 | 0.0 | 71.49 Neigh | 0.29363 | 0.29363 | 0.29363 | 0.0 | 19.85 Comm | 0.029624 | 0.029624 | 0.029624 | 0.0 | 2.00 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.05 Other | | 0.09747 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 234 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000456 -514.63886 -514.63886 350.65835 -820.24845 -119.65938 1991.8829 -514.63886 0 1000500 -514.64843 -514.64843 -5.9285578 15.995967 9.1551536 -42.936794 -514.64843 0 1000600 -514.64874 -514.64874 7.4322361 1.7044863 6.7902599 13.801962 -514.64874 0 1000700 -514.64875 -514.64875 -0.4576066 -3.170392 1.3840432 0.41352901 -514.64875 0 1000800 -514.64875 -514.64875 0.23880843 0.12443027 0.67285533 -0.080860305 -514.64875 0 1000900 -514.64875 -514.64875 0.045476991 0.12643154 0.039942832 -0.029943395 -514.64875 0 1001000 -514.64875 -514.64875 -0.01331849 -0.0079070837 -0.011222142 -0.020826245 -514.64875 0 1001100 -514.64875 -514.64875 0.0035241543 0.0010690373 0.0038424446 0.0056609809 -514.64875 0 1001200 -514.64875 -514.64875 -8.1403655e-05 -0.00010799504 -4.9648009e-05 -8.6567917e-05 -514.64875 0 1001204 -514.64875 -514.64875 -0.00010488308 -0.00011036817 -9.4322721e-05 -0.00010995835 -514.64875 0 Loop time of 1.40569 on 1 procs for 748 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 = -514.638860502 -514.648751196 -514.648751196 Force two-norm initial, final = 1.79847 1.45568e-07 Force max component initial, final = 1.5736 8.72366e-08 Final line search alpha, max atom move = 1 8.72366e-08 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.223 | 1.223 | 1.223 | 0.0 | 87.01 Neigh | 0.044789 | 0.044789 | 0.044789 | 0.0 | 3.19 Comm | 0.038489 | 0.038489 | 0.038489 | 0.0 | 2.74 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.05 Other | | 0.09842 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1001204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001204 -514.49951 -514.49951 290.17322 -776.91491 -154.93035 1802.3649 -514.49951 0 1001300 -514.50736 -514.50736 10.616704 8.0926594 9.8434276 13.914024 -514.50736 0 1001400 -514.50737 -514.50737 -3.2225573 7.856147 0.026966043 -17.550785 -514.50737 0 1001500 -514.50737 -514.50737 1.0111493 0.91426907 1.3395491 0.77962982 -514.50737 0 1001600 -514.50737 -514.50737 -0.0040572815 -0.042057991 -0.0040038607 0.033890007 -514.50737 0 1001670 -514.50737 -514.50737 -0.0052246263 -0.0022106316 -0.0090273889 -0.0044358584 -514.50737 0 Loop time of 1.029 on 1 procs for 466 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 = -514.499506747 -514.507370971 -514.507370971 Force two-norm initial, final = 1.63712 8.87993e-06 Force max component initial, final = 1.42416 7.13404e-06 Final line search alpha, max atom move = 1 7.13404e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80881 | 0.80881 | 0.80881 | 0.0 | 78.60 Neigh | 0.095941 | 0.095941 | 0.095941 | 0.0 | 9.32 Comm | 0.01771 | 0.01771 | 0.01771 | 0.0 | 1.72 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.05 Other | | 0.1059 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 73 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 : 1001670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001670 -514.38026 -514.38026 328.01563 -518.28215 -146.30774 1648.6368 -514.38026 0 1001700 -514.38636 -514.38636 -23.69761 -103.72184 43.115442 -10.486427 -514.38636 0 1001800 -514.38671 -514.38671 -1.758581 -6.218427 -1.0155109 1.9581949 -514.38671 0 1001900 -514.38671 -514.38671 -0.60964268 0.02821269 -0.99342154 -0.8637192 -514.38671 0 1002000 -514.38671 -514.38671 0.0063899526 0.0056365987 0.065982104 -0.052448844 -514.38671 0 1002080 -514.38671 -514.38671 -0.00013720521 -0.00061968216 -0.00071170243 0.00091976897 -514.38671 0 Loop time of 0.686453 on 1 procs for 410 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 = -514.380255374 -514.386712955 -514.386712955 Force two-norm initial, final = 1.44523 1.49357e-06 Force max component initial, final = 1.30291 7.26775e-07 Final line search alpha, max atom move = 1 7.26775e-07 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59038 | 0.59038 | 0.59038 | 0.0 | 86.00 Neigh | 0.028172 | 0.028172 | 0.028172 | 0.0 | 4.10 Comm | 0.016656 | 0.016656 | 0.016656 | 0.0 | 2.43 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.08 Other | | 0.05062 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 1002080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002080 -514.42661 -514.42661 -107.53135 12.346979 250.69428 -585.63531 -514.42661 0 1002100 -514.42737 -514.42737 52.736179 47.888544 -49.857038 160.17703 -514.42737 0 1002200 -514.42746 -514.42746 -1.0461419 -1.8275678 13.655369 -14.966226 -514.42746 0 1002300 -514.42746 -514.42746 0.81202296 1.6727454 0.49882063 0.26450283 -514.42746 0 1002400 -514.42746 -514.42746 0.54332313 -0.42280929 1.0527369 1.0000418 -514.42746 0 1002500 -514.42746 -514.42746 -0.35869126 -0.50694418 -0.32008554 -0.24904407 -514.42746 0 1002545 -514.42746 -514.42746 0.00026141075 0.015495408 0.0052532221 -0.019964398 -514.42746 0 Loop time of 0.717961 on 1 procs for 465 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 = -514.426607011 -514.427463364 -514.427463364 Force two-norm initial, final = 0.527076 2.04725e-05 Force max component initial, final = 0.462922 1.57821e-05 Final line search alpha, max atom move = 1 1.57821e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6088 | 0.6088 | 0.6088 | 0.0 | 84.80 Neigh | 0.04015 | 0.04015 | 0.04015 | 0.0 | 5.59 Comm | 0.017854 | 0.017854 | 0.017854 | 0.0 | 2.49 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.07 Other | | 0.05057 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 1002545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002545 -514.32295 -514.32295 350.00607 -224.82075 -143.34069 1418.1796 -514.32295 0 1002600 -514.32785 -514.32785 -94.21591 -144.44266 -34.053685 -104.15139 -514.32785 0 1002700 -514.32792 -514.32792 -0.55230114 1.0932777 5.1490618 -7.8992429 -514.32792 0 1002800 -514.32792 -514.32792 1.310309 0.5812315 1.0148269 2.3348687 -514.32792 0 1002900 -514.32792 -514.32792 -1.5842244 -1.5978746 -0.92778888 -2.2270096 -514.32792 0 1003000 -514.32792 -514.32792 0.27155953 0.041346445 0.3841659 0.38916624 -514.32792 0 1003100 -514.32792 -514.32792 0.0099744463 -0.047447217 0.014818264 0.062552291 -514.32792 0 1003200 -514.32792 -514.32792 -0.00077846901 0.0031502348 -0.0040578591 -0.0014277827 -514.32792 0 1003300 -514.32792 -514.32792 0.00067146636 0.00044311402 0.00063331462 0.00093797044 -514.32792 0 1003400 -514.32792 -514.32792 -5.1754566e-08 -5.7004103e-08 -6.5136759e-08 -3.3122836e-08 -514.32792 0 1003414 -514.32792 -514.32792 9.7592145e-08 8.6727401e-09 1.4943089e-07 1.3467281e-07 -514.32792 0 Loop time of 1.34336 on 1 procs for 869 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 = -514.322945638 -514.32791868 -514.32791868 Force two-norm initial, final = 1.20952 1.59635e-10 Force max component initial, final = 1.12093 1.1814e-10 Final line search alpha, max atom move = 1 1.1814e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1109 | 1.1109 | 1.1109 | 0.0 | 82.70 Neigh | 0.041718 | 0.041718 | 0.041718 | 0.0 | 3.11 Comm | 0.056068 | 0.056068 | 0.056068 | 0.0 | 4.17 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.07 Other | | 0.1336 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1003414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003414 -514.24994 -514.24994 330.99906 -55.639814 -100.77332 1149.4103 -514.24994 0 1003500 -514.25335 -514.25335 13.856146 -8.3876911 25.314442 24.641686 -514.25335 0 1003600 -514.25336 -514.25336 16.763695 20.048445 26.083686 4.1589553 -514.25336 0 1003700 -514.25336 -514.25336 0.67921268 0.594508 0.5223611 0.92076893 -514.25336 0 1003800 -514.25336 -514.25336 0.0028736688 0.022734057 -0.0092945362 -0.004818515 -514.25336 0 1003900 -514.25336 -514.25336 4.2499318e-05 3.3472121e-05 4.7608778e-05 4.6417056e-05 -514.25336 0 1004000 -514.25336 -514.25336 4.4272842e-09 8.2201006e-09 2.7974002e-09 2.2643519e-09 -514.25336 0 1004028 -514.25336 -514.25336 3.2288909e-08 1.265752e-08 1.9702562e-08 6.4506644e-08 -514.25336 0 Loop time of 0.647466 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 = -514.249941591 -514.253361161 -514.253361161 Force two-norm initial, final = 0.97202 6.77678e-11 Force max component initial, final = 0.908698 5.09966e-11 Final line search alpha, max atom move = 1 5.09966e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54348 | 0.54348 | 0.54348 | 0.0 | 83.94 Neigh | 0.028291 | 0.028291 | 0.028291 | 0.0 | 4.37 Comm | 0.019334 | 0.019334 | 0.019334 | 0.0 | 2.99 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.09 Other | | 0.05565 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1004028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004028 -514.20061 -514.20061 191.56867 -78.849406 -97.242408 750.79784 -514.20061 0 1004100 -514.20213 -514.20213 1.4126505 4.2383382 2.859807 -2.8601935 -514.20213 0 1004200 -514.20214 -514.20214 -3.1062943 -1.9438599 -3.392707 -3.9823162 -514.20214 0 1004300 -514.20214 -514.20214 -2.2776127 -3.7722839 -1.8387054 -1.2218487 -514.20214 0 1004400 -514.20214 -514.20214 1.6792244 2.1604173 2.3002017 0.57705404 -514.20214 0 1004500 -514.20214 -514.20214 -0.0006092201 -0.00057148004 -0.0043346326 0.0030784524 -514.20214 0 1004600 -514.20214 -514.20214 -0.00076800606 -0.00069988019 -0.0012958113 -0.00030832672 -514.20214 0 1004700 -514.20214 -514.20214 -6.8069487e-08 1.3388629e-07 -2.4435227e-07 -9.374248e-08 -514.20214 0 1004799 -514.20214 -514.20214 -2.3493658e-09 -5.2510332e-08 -1.0322251e-07 1.4868475e-07 -514.20214 0 Loop time of 1.26194 on 1 procs for 771 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 = -514.200606077 -514.202137898 -514.202137898 Force two-norm initial, final = 0.643233 1.5019e-10 Force max component initial, final = 0.59369 1.17569e-10 Final line search alpha, max atom move = 1 1.17569e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1441 | 1.1441 | 1.1441 | 0.0 | 90.66 Neigh | 0.022007 | 0.022007 | 0.022007 | 0.0 | 1.74 Comm | 0.022565 | 0.022565 | 0.022565 | 0.0 | 1.79 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.06 Other | | 0.07233 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1004799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004799 -514.1705 -514.1705 80.989402 -121.38613 -80.267397 444.62173 -514.1705 0 1004800 -514.17054 -514.17054 -102.74742 -96.103422 -90.146844 -121.992 -514.17054 0 1004900 -514.17101 -514.17101 -0.07644011 0.0020983984 -0.066497785 -0.16492094 -514.17101 0 1005000 -514.17101 -514.17101 -0.21996991 -0.13377589 -0.31468698 -0.21144685 -514.17101 0 1005100 -514.17101 -514.17101 -0.016463092 0.0084814036 -0.018518403 -0.039352276 -514.17101 0 1005200 -514.17101 -514.17101 0.0027156717 0.0050392381 0.0038376615 -0.0007298845 -514.17101 0 1005300 -514.17101 -514.17101 3.1655953e-05 5.3229574e-05 2.9190074e-07 4.1446384e-05 -514.17101 0 1005391 -514.17101 -514.17101 -7.2506297e-06 2.5546302e-05 3.7133742e-05 -8.4431934e-05 -514.17101 0 Loop time of 0.728412 on 1 procs for 592 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 = -514.17050385 -514.171013072 -514.171013072 Force two-norm initial, final = 0.392185 7.93655e-08 Force max component initial, final = 0.351625 6.67694e-08 Final line search alpha, max atom move = 1 6.67694e-08 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61829 | 0.61829 | 0.61829 | 0.0 | 84.88 Neigh | 0.027224 | 0.027224 | 0.027224 | 0.0 | 3.74 Comm | 0.017359 | 0.017359 | 0.017359 | 0.0 | 2.38 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.08 Other | | 0.06488 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 1005391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005391 -514.15843 -514.15843 53.713702 -59.140804 -21.950196 242.2321 -514.15843 0 1005400 -514.15854 -514.15854 -57.505036 -84.872544 -3.5897084 -84.052854 -514.15854 0 1005500 -514.15856 -514.15856 -0.31285999 -0.40799759 -0.56940196 0.038819561 -514.15856 0 1005600 -514.15856 -514.15856 0.11431056 0.078289535 0.35479364 -0.090151498 -514.15856 0 1005667 -514.15856 -514.15856 -0.00074011178 0.0014724202 -0.0030816928 -0.00061106274 -514.15856 0 Loop time of 0.26676 on 1 procs for 276 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 = -514.158432065 -514.158556698 -514.158556698 Force two-norm initial, final = 0.207198 5.6364e-06 Force max component initial, final = 0.191577 2.43734e-06 Final line search alpha, max atom move = 1 2.43734e-06 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22823 | 0.22823 | 0.22823 | 0.0 | 85.56 Neigh | 0.0078418 | 0.0078418 | 0.0078418 | 0.0 | 2.94 Comm | 0.0077364 | 0.0077364 | 0.0077364 | 0.0 | 2.90 Output | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.02 Modify | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.10 Other | | 0.02263 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 1005667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005667 -514.16464 -514.16464 64.957949 81.638527 54.098948 59.136372 -514.16464 0 1005700 -514.16468 -514.16468 3.4532078 10.625416 -5.7934112 5.5276187 -514.16468 0 1005800 -514.16468 -514.16468 1.7905504 0.81414057 4.441805 0.11570568 -514.16468 0 1005900 -514.16468 -514.16468 0.069541749 -0.11964592 0.12402596 0.20424521 -514.16468 0 1006000 -514.16468 -514.16468 0.00032901905 0.00017023122 2.0838147e-05 0.00079598779 -514.16468 0 1006017 -514.16468 -514.16468 -0.0030436935 -0.0017070961 -0.0040186677 -0.0034053167 -514.16468 0 Loop time of 0.498295 on 1 procs for 350 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 = -514.164641097 -514.164684394 -514.164684394 Force two-norm initial, final = 0.0990681 4.49544e-06 Force max component initial, final = 0.0645685 3.17848e-06 Final line search alpha, max atom move = 1 3.17848e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4292 | 0.4292 | 0.4292 | 0.0 | 86.13 Neigh | 0.0050375 | 0.0050375 | 0.0050375 | 0.0 | 1.01 Comm | 0.010239 | 0.010239 | 0.010239 | 0.0 | 2.05 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.07 Other | | 0.05341 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 1006017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006017 -514.18979 -514.18979 14.245271 138.57838 108.44277 -204.28534 -514.18979 0 1006100 -514.19008 -514.19008 1.2537881 0.20167243 2.7168248 0.8428669 -514.19008 0 1006200 -514.19008 -514.19008 -1.1780888 1.9332732 -1.7714594 -3.6960802 -514.19008 0 1006300 -514.19008 -514.19008 0.68830071 -0.83905636 -0.76480236 3.6687609 -514.19008 0 1006400 -514.19008 -514.19008 -0.69726475 1.0086474 -1.7339819 -1.3664598 -514.19008 0 1006500 -514.19008 -514.19008 -0.0042118492 -0.0028701353 -0.0047045409 -0.0050608715 -514.19008 0 1006600 -514.19008 -514.19008 -0.0041193471 -0.00057295288 -0.013070763 0.0012856747 -514.19008 0 1006700 -514.19008 -514.19008 -8.0257242e-05 -2.8023584e-05 -0.00010725742 -0.00010549072 -514.19008 0 1006800 -514.19008 -514.19008 2.3534731e-07 2.9208037e-08 2.809389e-07 3.9589499e-07 -514.19008 0 1006819 -514.19008 -514.19008 2.5810573e-08 1.0412155e-07 -2.3255378e-08 -3.4344581e-09 -514.19008 0 Loop time of 1.02638 on 1 procs for 802 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 = -514.189794562 -514.190077412 -514.190077412 Force two-norm initial, final = 0.235178 9.65269e-11 Force max component initial, final = 0.161576 8.23502e-11 Final line search alpha, max atom move = 1 8.23502e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88021 | 0.88021 | 0.88021 | 0.0 | 85.76 Neigh | 0.012396 | 0.012396 | 0.012396 | 0.0 | 1.21 Comm | 0.022998 | 0.022998 | 0.022998 | 0.0 | 2.24 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.07 Other | | 0.1099 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1006819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006819 -514.23489 -514.23489 -118.89361 84.352641 114.68748 -555.72094 -514.23489 0 1006900 -514.23603 -514.23603 10.304527 20.052057 -8.3448315 19.206356 -514.23603 0 1007000 -514.23604 -514.23604 4.0226789 3.3697208 2.8234274 5.8748886 -514.23604 0 1007100 -514.23604 -514.23604 1.0025673 1.7725296 -0.21751918 1.4526914 -514.23604 0 1007200 -514.23604 -514.23604 -0.08421582 0.22705615 -0.065172713 -0.4145309 -514.23604 0 1007300 -514.23604 -514.23604 -0.0094138974 0.09142219 -0.053438344 -0.066225539 -514.23604 0 1007400 -514.23604 -514.23604 -0.0026878274 -0.046555985 -0.026191871 0.064684374 -514.23604 0 1007500 -514.23604 -514.23604 0.0012737453 0.017738009 -0.018482885 0.0045661115 -514.23604 0 1007600 -514.23604 -514.23604 0.0001330534 0.00012490274 0.00038021496 -0.0001059575 -514.23604 0 1007614 -514.23604 -514.23604 0.00073600489 -0.0034429575 -0.0011556808 0.006806653 -514.23604 0 Loop time of 1.37046 on 1 procs for 795 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 = -514.234888859 -514.236041393 -514.236041393 Force two-norm initial, final = 0.490046 6.18593e-06 Force max component initial, final = 0.439534 5.38372e-06 Final line search alpha, max atom move = 1 5.38372e-06 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2143 | 1.2143 | 1.2143 | 0.0 | 88.61 Neigh | 0.036399 | 0.036399 | 0.036399 | 0.0 | 2.66 Comm | 0.024056 | 0.024056 | 0.024056 | 0.0 | 1.76 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.05 Other | | 0.09476 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 1007614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007614 -514.30236 -514.30236 -287.22869 16.14075 100.69997 -978.52679 -514.30236 0 1007700 -514.30522 -514.30522 -11.306069 11.951978 19.686421 -65.556607 -514.30522 0 1007800 -514.30527 -514.30527 7.8311389 7.5832232 7.7313482 8.1788452 -514.30527 0 1007900 -514.30528 -514.30528 7.6419947 4.9369284 13.960249 4.0288065 -514.30528 0 1008000 -514.30528 -514.30528 -0.010743477 -0.012852067 -0.048978533 0.029600168 -514.30528 0 1008100 -514.30528 -514.30528 0.00039562964 0.005933617 -0.0099624074 0.0052156793 -514.30528 0 1008200 -514.30528 -514.30528 8.0642344e-05 0.00030141068 -0.00028593595 0.0002264523 -514.30528 0 1008244 -514.30528 -514.30528 -0.00045406018 -0.00054747926 -0.0004604872 -0.00035421408 -514.30528 0 Loop time of 1.23686 on 1 procs for 630 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 = -514.302361817 -514.305279288 -514.305279288 Force two-norm initial, final = 0.828274 6.33359e-07 Force max component initial, final = 0.773866 4.32889e-07 Final line search alpha, max atom move = 1 4.32889e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0386 | 1.0386 | 1.0386 | 0.0 | 83.97 Neigh | 0.091718 | 0.091718 | 0.091718 | 0.0 | 7.42 Comm | 0.037501 | 0.037501 | 0.037501 | 0.0 | 3.03 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.05 Other | | 0.06827 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 114 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 : 1008244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008244 -514.395 -514.395 -357.52647 115.57412 126.87647 -1315.03 -514.395 0 1008300 -514.39958 -514.39958 -22.784664 -31.827167 -21.798951 -14.727874 -514.39958 0 1008400 -514.39968 -514.39968 5.2349986 3.9805239 5.5420483 6.1824236 -514.39968 0 1008500 -514.39968 -514.39968 0.74864773 0.44492329 0.071924241 1.7290957 -514.39968 0 1008600 -514.39968 -514.39968 0.0036293841 -0.13534507 -0.012969571 0.15920279 -514.39968 0 1008700 -514.39968 -514.39968 2.0486639e-05 0.00038499421 3.0493818e-05 -0.00035402811 -514.39968 0 1008758 -514.39968 -514.39968 -0.00021871251 0.00014819441 -0.00074444902 -5.9882929e-05 -514.39968 0 Loop time of 0.96046 on 1 procs for 514 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 = -514.39500339 -514.399684921 -514.399684921 Force two-norm initial, final = 1.10804 6.08146e-07 Force max component initial, final = 1.03976 5.88449e-07 Final line search alpha, max atom move = 1 5.88449e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80867 | 0.80867 | 0.80867 | 0.0 | 84.20 Neigh | 0.064988 | 0.064988 | 0.064988 | 0.0 | 6.77 Comm | 0.033679 | 0.033679 | 0.033679 | 0.0 | 3.51 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.06 Other | | 0.05246 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 136 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008758 -514.5116 -514.5116 -289.76239 409.622 195.22269 -1474.1319 -514.5116 0 1008800 -514.51695 -514.51695 -35.223566 -77.669729 22.741055 -50.742025 -514.51695 0 1008900 -514.51729 -514.51729 25.064562 -6.9519355 33.984857 48.160763 -514.51729 0 1009000 -514.51732 -514.51732 -1.2042221 -0.42998497 -2.1480312 -1.03465 -514.51732 0 1009100 -514.51732 -514.51732 -0.18759233 0.13925407 0.14125155 -0.8432826 -514.51732 0 1009200 -514.51732 -514.51732 -0.0084867033 -0.002568723 0.045123728 -0.068015115 -514.51732 0 1009300 -514.51732 -514.51732 0.00018150427 -0.00036245615 0.00048415401 0.00042281495 -514.51732 0 1009400 -514.51732 -514.51732 -7.8130641e-07 3.9386496e-07 7.2121745e-07 -3.4590016e-06 -514.51732 0 1009498 -514.51732 -514.51732 -1.1800754e-07 -1.7905148e-07 -3.8347288e-08 -1.3662384e-07 -514.51732 0 Loop time of 1.31626 on 1 procs for 740 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 = -514.511599416 -514.517316395 -514.517316395 Force two-norm initial, final = 1.28239 2.16888e-10 Force max component initial, final = 1.16526 1.41485e-10 Final line search alpha, max atom move = 1 1.41485e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0557 | 1.0557 | 1.0557 | 0.0 | 80.21 Neigh | 0.12191 | 0.12191 | 0.12191 | 0.0 | 9.26 Comm | 0.030491 | 0.030491 | 0.030491 | 0.0 | 2.32 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.0051613 | 0.0051613 | 0.0051613 | 0.0 | 0.39 Other | | 0.1028 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 Neighbor list builds = 124 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 : 1009498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009498 -514.64716 -514.64716 -209.80669 705.79912 243.27036 -1578.4896 -514.64716 0 1009500 -514.64776 -514.64776 -359.2169 -479.30989 -432.13216 -166.20865 -514.64776 0 1009600 -514.65369 -514.65369 37.880668 39.70629 52.524016 21.411697 -514.65369 0 1009700 -514.65379 -514.65379 9.2877463 -3.418866 1.6094878 29.672617 -514.65379 0 1009800 -514.65382 -514.65382 9.3647548 2.2656669 1.6596831 24.168914 -514.65382 0 1009900 -514.65383 -514.65383 0.55231778 0.25880516 0.011775345 1.3863728 -514.65383 0 1010000 -514.65383 -514.65383 -0.020165026 0.022954111 -0.0093708233 -0.074078367 -514.65383 0 1010100 -514.65383 -514.65383 -0.0081288459 -0.01542512 -0.0089622276 8.098598e-07 -514.65383 0 1010200 -514.65383 -514.65383 -0.00124051 -0.001002632 -0.00041851409 -0.0023003839 -514.65383 0 1010300 -514.65383 -514.65383 -3.3509412e-07 -8.059878e-07 -3.6871528e-07 1.6942072e-07 -514.65383 0 1010354 -514.65383 -514.65383 1.6200613e-08 1.3649526e-08 -6.2492872e-08 9.7445184e-08 -514.65383 0 Loop time of 1.75308 on 1 procs for 856 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 = -514.647164998 -514.653826037 -514.653826037 Force two-norm initial, final = 1.44429 9.50651e-11 Force max component initial, final = 1.24748 7.70307e-11 Final line search alpha, max atom move = 1 7.70307e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.056 | 1.056 | 1.056 | 0.0 | 60.24 Neigh | 0.50133 | 0.50133 | 0.50133 | 0.0 | 28.60 Comm | 0.080163 | 0.080163 | 0.080163 | 0.0 | 4.57 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.06 Other | | 0.1144 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 472 Dangerous builds = 395 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010354 -514.79788 -514.79788 -262.26887 776.41042 212.81208 -1776.0291 -514.79788 0 1010400 -514.80613 -514.80613 -57.409092 -130.35959 62.033419 -103.9011 -514.80613 0 1010500 -514.80648 -514.80648 11.146481 -23.301521 38.051918 18.689047 -514.80648 0 1010600 -514.8065 -514.8065 -0.36803129 -3.4172184 2.6266076 -0.31348307 -514.8065 0 1010700 -514.8065 -514.8065 -1.1552646 -0.68388188 -2.218395 -0.56351704 -514.8065 0 1010800 -514.8065 -514.8065 0.37070146 1.1065562 0.13174098 -0.1261928 -514.8065 0 1010900 -514.8065 -514.8065 0.081891812 0.063716857 0.081708499 0.10025008 -514.8065 0 1011000 -514.8065 -514.8065 -0.024699859 -0.026687077 -0.02599204 -0.02142046 -514.8065 0 1011100 -514.8065 -514.8065 0.0011450988 0.0012173043 0.0010616235 0.0011563684 -514.8065 0 1011200 -514.8065 -514.8065 9.4661729e-08 5.8914117e-08 8.119879e-08 1.4387228e-07 -514.8065 0 1011202 -514.8065 -514.8065 1.1794587e-09 -6.7408049e-10 1.043263e-08 -6.2201739e-09 -514.8065 0 Loop time of 1.75813 on 1 procs for 848 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 = -514.797883973 -514.806504192 -514.806504192 Force two-norm initial, final = 1.61247 1.47257e-11 Force max component initial, final = 1.40337 8.24226e-12 Final line search alpha, max atom move = 1 8.24226e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.442 | 1.442 | 1.442 | 0.0 | 82.02 Neigh | 0.083405 | 0.083405 | 0.083405 | 0.0 | 4.74 Comm | 0.048715 | 0.048715 | 0.048715 | 0.0 | 2.77 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.017097 | 0.017097 | 0.017097 | 0.0 | 0.97 Other | | 0.1667 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 140 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 : 1011202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011202 -514.96134 -514.96134 -413.59585 634.04035 126.61231 -2001.4402 -514.96134 0 1011300 -514.97204 -514.97204 17.389559 27.180251 -20.609614 45.598039 -514.97204 0 1011400 -514.9721 -514.9721 6.5557386 1.3929102 10.165065 8.1092408 -514.9721 0 1011500 -514.9721 -514.9721 -0.92669536 -0.18005886 -2.1490808 -0.45094644 -514.9721 0 1011600 -514.9721 -514.9721 0.66147632 0.81371686 0.64879805 0.52191404 -514.9721 0 1011700 -514.9721 -514.9721 -0.013914121 -0.018838153 -0.0075141079 -0.015390104 -514.9721 0 1011800 -514.9721 -514.9721 -0.0067116761 -0.010967164 0.0047804718 -0.013948336 -514.9721 0 1011900 -514.9721 -514.9721 5.8157329e-06 7.6652462e-05 0.00041368978 -0.00047289504 -514.9721 0 1011993 -514.9721 -514.9721 -5.9614804e-07 1.460557e-06 -2.8276985e-06 -4.2130258e-07 -514.9721 0 Loop time of 0.98607 on 1 procs for 791 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 = -514.961341951 -514.972100851 -514.972100851 Force two-norm initial, final = 1.74337 5.49981e-09 Force max component initial, final = 1.58117 2.23347e-09 Final line search alpha, max atom move = 1 2.23347e-09 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80922 | 0.80922 | 0.80922 | 0.0 | 82.07 Neigh | 0.074932 | 0.074932 | 0.074932 | 0.0 | 7.60 Comm | 0.027925 | 0.027925 | 0.027925 | 0.0 | 2.83 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.08 Other | | 0.0731 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 104 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 : 1011993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011993 -515.13148 -515.13148 -558.24058 382.24055 69.380055 -2126.3423 -515.13148 0 1012000 -515.14033 -515.14033 -59.75695 -95.861991 -71.698173 -11.710686 -515.14033 0 1012100 -515.14329 -515.14329 51.946073 58.505129 53.425634 43.907457 -515.14329 0 1012200 -515.14334 -515.14334 -4.0123227 -0.06577297 1.1575125 -13.128708 -515.14334 0 1012300 -515.14334 -515.14334 5.142711 8.5471423 8.6924961 -1.8115054 -515.14334 0 1012400 -515.14334 -515.14334 -0.2655861 0.80880676 -2.1972087 0.59164366 -515.14334 0 1012500 -515.14334 -515.14334 0.42665715 0.16990348 0.65237196 0.457696 -515.14334 0 1012600 -515.14334 -515.14334 -0.13062201 -0.49299215 0.31800121 -0.21687508 -515.14334 0 1012700 -515.14334 -515.14334 0.014364146 0.071035944 0.068060733 -0.09600424 -515.14334 0 1012800 -515.14334 -515.14334 0.0021585378 0.0014163797 0.0056842411 -0.00062500742 -515.14334 0 1012900 -515.14334 -515.14334 -1.3475584e-05 -1.2718865e-05 -1.2350619e-05 -1.5357267e-05 -515.14334 0 1013000 -515.14334 -515.14334 -3.907461e-07 -3.9332139e-07 -3.9587032e-07 -3.8304658e-07 -515.14334 0 1013032 -515.14334 -515.14334 6.6285626e-08 6.9313383e-08 4.9058971e-08 8.0484525e-08 -515.14334 0 Loop time of 1.89312 on 1 procs for 1039 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 = -515.131481903 -515.143344468 -515.143344468 Force two-norm initial, final = 1.79534 9.83573e-11 Force max component initial, final = 1.6794 6.3582e-11 Final line search alpha, max atom move = 1 6.3582e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5747 | 1.5747 | 1.5747 | 0.0 | 83.18 Neigh | 0.11737 | 0.11737 | 0.11737 | 0.0 | 6.20 Comm | 0.03319 | 0.03319 | 0.03319 | 0.0 | 1.75 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.05 Other | | 0.1666 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 Neighbor list builds = 146 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013032 -515.29813 -515.29813 -665.92475 76.14111 42.084109 -2115.9995 -515.29813 0 1013100 -515.30971 -515.30971 54.09286 74.147892 71.592593 16.538094 -515.30971 0 1013200 -515.30991 -515.30991 -1.001589 -2.1712946 -1.7692578 0.93578532 -515.30991 0 1013300 -515.30991 -515.30991 0.049686219 0.32099245 0.16329064 -0.33522444 -515.30991 0 1013400 -515.30991 -515.30991 -0.0006212636 0.0011089919 0.00073398923 -0.0037067719 -515.30991 0 1013487 -515.30991 -515.30991 8.0113965e-08 9.2252411e-08 9.0526362e-08 5.7563121e-08 -515.30991 0 Loop time of 0.504975 on 1 procs for 455 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 = -515.298125323 -515.309909459 -515.309909459 Force two-norm initial, final = 1.76235 2.97634e-09 Force max component initial, final = 1.6707 7.37088e-10 Final line search alpha, max atom move = 1 7.37088e-10 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40696 | 0.40696 | 0.40696 | 0.0 | 80.59 Neigh | 0.042623 | 0.042623 | 0.042623 | 0.0 | 8.44 Comm | 0.015434 | 0.015434 | 0.015434 | 0.0 | 3.06 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.08 Other | | 0.03945 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 1013487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013487 -515.45036 -515.45036 -727.19981 -214.36165 25.747937 -1992.9857 -515.45036 0 1013500 -515.45987 -515.45987 64.566246 237.20837 -58.018761 14.509126 -515.45987 0 1013600 -515.46126 -515.46126 22.435176 -10.92627 47.632703 30.599096 -515.46126 0 1013700 -515.4613 -515.4613 -0.96039883 -2.8473623 3.2929409 -3.3267751 -515.4613 0 1013800 -515.4613 -515.4613 -0.34966585 -0.26022014 -0.51726755 -0.27150987 -515.4613 0 1013900 -515.4613 -515.4613 -0.0016231668 -0.018978141 -0.015550612 0.029659253 -515.4613 0 1014000 -515.4613 -515.4613 -1.2324934e-05 -8.895416e-06 -1.3029921e-05 -1.5049466e-05 -515.4613 0 1014067 -515.4613 -515.4613 2.9963955e-06 4.5551749e-06 9.1334128e-07 3.5206703e-06 -515.4613 0 Loop time of 0.811294 on 1 procs for 580 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 = -515.450358135 -515.461296395 -515.461296395 Force two-norm initial, final = 1.67114 4.76324e-09 Force max component initial, final = 1.57303 3.5937e-09 Final line search alpha, max atom move = 1 3.5937e-09 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65078 | 0.65078 | 0.65078 | 0.0 | 80.21 Neigh | 0.053177 | 0.053177 | 0.053177 | 0.0 | 6.55 Comm | 0.020298 | 0.020298 | 0.020298 | 0.0 | 2.50 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.07 Other | | 0.08636 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 110 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 : 1014067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014067 -515.57793 -515.57793 -716.1739 -439.85694 27.264717 -1735.9295 -515.57793 0 1014100 -515.58638 -515.58638 41.725513 6.9731486 -16.772584 134.97597 -515.58638 0 1014200 -515.58675 -515.58675 6.2730521 6.0694552 5.2268228 7.5228783 -515.58675 0 1014300 -515.58676 -515.58676 2.1508953 2.7843553 2.651458 1.0168728 -515.58676 0 1014400 -515.58676 -515.58676 -1.8184164 -0.8770638 -1.7273034 -2.8508819 -515.58676 0 1014500 -515.58676 -515.58676 0.0068716577 0.0048227433 0.0012140532 0.014578177 -515.58676 0 1014600 -515.58676 -515.58676 5.6054891e-05 0.00019425291 0.00057919075 -0.00060527899 -515.58676 0 1014652 -515.58676 -515.58676 2.5590784e-05 -1.8487238e-05 8.7705593e-05 7.5539965e-06 -515.58676 0 Loop time of 1.12611 on 1 procs for 585 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 = -515.577929571 -515.58675837 -515.58675837 Force two-norm initial, final = 1.49465 7.59668e-08 Force max component initial, final = 1.36965 6.91724e-08 Final line search alpha, max atom move = 1 6.91724e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92102 | 0.92102 | 0.92102 | 0.0 | 81.79 Neigh | 0.051049 | 0.051049 | 0.051049 | 0.0 | 4.53 Comm | 0.019244 | 0.019244 | 0.019244 | 0.0 | 1.71 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.05 Other | | 0.1341 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20142 ave 20142 max 20142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20142 Ave neighs/atom = 173.638 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 : 1014652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014652 -515.66696 -515.66696 -481.36111 -488.13702 119.08385 -1075.0302 -515.66696 0 1014700 -515.67133 -515.67133 7.6538741 8.9218357 12.273883 1.7659036 -515.67133 0 1014800 -515.6714 -515.6714 -19.11151 -30.612491 -25.425061 -1.2969792 -515.6714 0 1014900 -515.67142 -515.67142 10.166317 8.1148996 7.873381 14.510671 -515.67142 0 1015000 -515.67142 -515.67142 -3.404815 -4.1138459 -4.0946101 -2.0059892 -515.67142 0 1015100 -515.67142 -515.67142 0.4270747 0.57157317 -0.0055046223 0.71515554 -515.67142 0 1015200 -515.67142 -515.67142 0.069751348 -0.06280447 0.20743952 0.064618999 -515.67142 0 1015300 -515.67142 -515.67142 0.0025764907 0.0012606393 0.0032919809 0.0031768519 -515.67142 0 1015400 -515.67142 -515.67142 3.0620928e-05 -0.0017985422 0.0017235177 0.00016688728 -515.67142 0 1015467 -515.67142 -515.67142 4.2562357e-08 1.9678507e-07 -1.2008866e-07 5.0990668e-08 -515.67142 0 Loop time of 1.39995 on 1 procs for 815 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 = -515.66696387 -515.671423436 -515.671423436 Force two-norm initial, final = 0.99978 8.91637e-10 Force max component initial, final = 0.84792 2.23342e-10 Final line search alpha, max atom move = 1 2.23342e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1663 | 1.1663 | 1.1663 | 0.0 | 83.31 Neigh | 0.094687 | 0.094687 | 0.094687 | 0.0 | 6.76 Comm | 0.03115 | 0.03115 | 0.03115 | 0.0 | 2.23 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.06 Other | | 0.1068 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20142 ave 20142 max 20142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20142 Ave neighs/atom = 173.638 Neighbor list builds = 177 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015467 -515.701 -515.701 -51.41306 -400.67508 297.82055 -51.384651 -515.701 0 1015500 -515.70199 -515.70199 34.449885 71.684509 -24.574345 56.23949 -515.70199 0 1015600 -515.70205 -515.70205 -4.3702369 2.6524094 9.4825403 -25.24566 -515.70205 0 1015700 -515.70205 -515.70205 0.39293295 -0.007317186 0.67747939 0.50863665 -515.70205 0 1015800 -515.70205 -515.70205 0.12370665 0.32849105 -0.19160216 0.23423106 -515.70205 0 1015900 -515.70205 -515.70205 0.00037037741 0.00015908115 -1.1461952e-06 0.00095319729 -515.70205 0 1016000 -515.70205 -515.70205 1.9230035e-06 3.2222209e-06 7.5383122e-07 1.7929582e-06 -515.70205 0 1016009 -515.70205 -515.70205 -4.610913e-07 -2.7102907e-06 -2.3912877e-06 3.7183045e-06 -515.70205 0 Loop time of 0.595201 on 1 procs for 542 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 = -515.701001097 -515.702049046 -515.702049046 Force two-norm initial, final = 0.431795 4.17335e-09 Force max component initial, final = 0.315963 2.9321e-09 Final line search alpha, max atom move = 1 2.9321e-09 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50022 | 0.50022 | 0.50022 | 0.0 | 84.04 Neigh | 0.024431 | 0.024431 | 0.024431 | 0.0 | 4.10 Comm | 0.017661 | 0.017661 | 0.017661 | 0.0 | 2.97 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.09 Other | | 0.05224 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 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 : 1016009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016009 -515.67992 -515.67992 291.60727 -380.91845 471.18943 784.55083 -515.67992 0 1016100 -515.6816 -515.6816 3.6123403 0.94655395 1.2937734 8.5966935 -515.6816 0 1016200 -515.6816 -515.6816 -0.35042688 -0.88954561 0.027168556 -0.18890357 -515.6816 0 1016300 -515.6816 -515.6816 0.018304879 0.038139989 -0.14628013 0.16305478 -515.6816 0 1016400 -515.6816 -515.6816 -0.0043542327 0.0063961047 -0.017278467 -0.002180336 -515.6816 0 1016500 -515.6816 -515.6816 -1.2199698e-08 -6.4170733e-08 2.5716356e-08 1.8552849e-09 -515.6816 0 1016560 -515.6816 -515.6816 -4.3295354e-08 -4.6633817e-08 -3.6059036e-08 -4.7193208e-08 -515.6816 0 Loop time of 0.837426 on 1 procs for 551 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.679916587 -515.681603713 -515.681603713 Force two-norm initial, final = 0.810588 6.34336e-11 Force max component initial, final = 0.618668 3.72127e-11 Final line search alpha, max atom move = 1 3.72127e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6966 | 0.6966 | 0.6966 | 0.0 | 83.18 Neigh | 0.053095 | 0.053095 | 0.053095 | 0.0 | 6.34 Comm | 0.017598 | 0.017598 | 0.017598 | 0.0 | 2.10 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.06 Other | | 0.06951 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 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 : 1016560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016560 -515.62121 -515.62121 412.11991 -497.10147 585.59392 1147.8673 -515.62121 0 1016600 -515.62432 -515.62432 20.288269 22.900948 31.555442 6.4084183 -515.62432 0 1016700 -515.62439 -515.62439 -0.79415121 -5.536541 -1.5618157 4.7159031 -515.62439 0 1016800 -515.62439 -515.62439 -1.0320891 -0.26446326 -0.73417198 -2.097632 -515.62439 0 1016900 -515.62439 -515.62439 -2.4740202 -3.5889778 -2.7033932 -1.1296896 -515.62439 0 1017000 -515.62439 -515.62439 0.008581107 0.020551644 -0.015188545 0.020380222 -515.62439 0 1017100 -515.62439 -515.62439 0.00017291475 7.5408438e-05 -3.7921963e-05 0.00048125777 -515.62439 0 1017200 -515.62439 -515.62439 5.5485898e-06 -2.3635742e-05 2.0505923e-05 1.9775589e-05 -515.62439 0 1017300 -515.62439 -515.62439 -6.4633758e-08 -1.478088e-06 1.3873415e-06 -1.0315478e-07 -515.62439 0 1017366 -515.62439 -515.62439 -2.1887228e-08 -1.1365104e-08 -2.7911521e-08 -2.6385058e-08 -515.62439 0 Loop time of 1.45431 on 1 procs for 806 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 = -515.621205753 -515.624392486 -515.624392486 Force two-norm initial, final = 1.13153 4.38267e-11 Force max component initial, final = 0.905276 2.20113e-11 Final line search alpha, max atom move = 1 2.20113e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2711 | 1.2711 | 1.2711 | 0.0 | 87.40 Neigh | 0.026403 | 0.026403 | 0.026403 | 0.0 | 1.82 Comm | 0.027564 | 0.027564 | 0.027564 | 0.0 | 1.90 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.06 Other | | 0.1281 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 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 : 1017366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017366 -515.54097 -515.54097 372.70188 -655.25822 618.87268 1154.4912 -515.54097 0 1017400 -515.54434 -515.54434 -105.39246 8.1381646 -197.29438 -127.02117 -515.54434 0 1017500 -515.54444 -515.54444 -0.81714481 -0.69023034 -4.1693726 2.4081685 -515.54444 0 1017600 -515.54444 -515.54444 -0.22304702 -0.55345939 -0.021667941 -0.094013738 -515.54444 0 1017700 -515.54444 -515.54444 -0.072668146 0.0024624574 -0.096102517 -0.12436438 -515.54444 0 1017800 -515.54444 -515.54444 0.0070307263 0.00581258 0.007028969 0.0082506298 -515.54444 0 1017900 -515.54444 -515.54444 1.8522539e-06 7.4700753e-07 2.3538138e-06 2.4559404e-06 -515.54444 0 1017960 -515.54444 -515.54444 -2.2919477e-08 -1.7377112e-08 -1.8290107e-08 -3.3091213e-08 -515.54444 0 Loop time of 1.48866 on 1 procs for 594 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 = -515.540970063 -515.544442401 -515.544442401 Force two-norm initial, final = 1.20113 8.64058e-11 Force max component initial, final = 0.910653 2.60996e-11 Final line search alpha, max atom move = 1 2.60996e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2474 | 1.2474 | 1.2474 | 0.0 | 83.79 Neigh | 0.054028 | 0.054028 | 0.054028 | 0.0 | 3.63 Comm | 0.022498 | 0.022498 | 0.022498 | 0.0 | 1.51 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.05 Other | | 0.1639 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 1017960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017960 -515.44956 -515.44956 305.51029 -722.36604 572.39571 1066.5012 -515.44956 0 1018000 -515.45274 -515.45274 40.425006 -8.374595 67.597855 62.051758 -515.45274 0 1018100 -515.4528 -515.4528 -4.2978819 -2.4746461 -0.55743337 -9.8615661 -515.4528 0 1018200 -515.4528 -515.4528 -1.5028085 -1.4488987 -2.1957837 -0.86374309 -515.4528 0 1018300 -515.4528 -515.4528 -0.99335923 -1.1557217 -1.0894223 -0.73493365 -515.4528 0 1018400 -515.4528 -515.4528 -0.0020519216 0.04516688 -0.022367342 -0.028955302 -515.4528 0 1018420 -515.4528 -515.4528 -0.0038335029 -0.060637128 0.015990062 0.033146558 -515.4528 0 Loop time of 0.653535 on 1 procs for 460 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 = -515.449555381 -515.452804377 -515.452804377 Force two-norm initial, final = 1.15936 5.76017e-05 Force max component initial, final = 0.841372 4.78595e-05 Final line search alpha, max atom move = 1 4.78595e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52827 | 0.52827 | 0.52827 | 0.0 | 80.83 Neigh | 0.030106 | 0.030106 | 0.030106 | 0.0 | 4.61 Comm | 0.016411 | 0.016411 | 0.016411 | 0.0 | 2.51 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.07 Other | | 0.07814 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 1018420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018420 -515.35559 -515.35559 290.72115 -608.47773 488.065 992.5762 -515.35559 0 1018500 -515.35851 -515.35851 18.488533 22.544027 11.974707 20.946865 -515.35851 0 1018600 -515.35851 -515.35851 -2.5182391 -1.3355733 -1.975632 -4.2435118 -515.35851 0 1018700 -515.35851 -515.35851 -1.0409879 -0.41825356 -1.0262547 -1.6784555 -515.35851 0 1018800 -515.35851 -515.35851 -0.00027153307 -0.0092179197 0.0063102011 0.0020931194 -515.35851 0 1018900 -515.35851 -515.35851 -7.3577425e-06 0.00019246583 0.00066202817 -0.00087656723 -515.35851 0 1019000 -515.35851 -515.35851 1.2747846e-06 1.5451979e-06 1.3886636e-06 8.9049233e-07 -515.35851 0 1019100 -515.35851 -515.35851 1.0924512e-08 -1.5366439e-08 1.4896228e-08 3.3243748e-08 -515.35851 0 1019169 -515.35851 -515.35851 -2.2405057e-10 2.1122685e-08 8.7278223e-10 -2.2667619e-08 -515.35851 0 Loop time of 1.00092 on 1 procs for 749 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 = -515.355589117 -515.358512595 -515.358512595 Force two-norm initial, final = 1.04563 2.86664e-11 Force max component initial, final = 0.783144 1.78833e-11 Final line search alpha, max atom move = 1 1.78833e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85595 | 0.85595 | 0.85595 | 0.0 | 85.52 Neigh | 0.027455 | 0.027455 | 0.027455 | 0.0 | 2.74 Comm | 0.040674 | 0.040674 | 0.040674 | 0.0 | 4.06 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.08 Other | | 0.07591 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 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 : 1019169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019169 -515.26703 -515.26703 365.50112 -312.83209 408.27472 1001.0607 -515.26703 0 1019200 -515.2696 -515.2696 34.378974 55.98718 83.942677 -36.792935 -515.2696 0 1019300 -515.26972 -515.26972 3.2654734 12.009452 0.54943498 -2.7624667 -515.26972 0 1019400 -515.26972 -515.26972 0.51981078 0.81881003 0.074031192 0.66659112 -515.26972 0 1019500 -515.26972 -515.26972 0.36662171 0.80807184 0.056521174 0.23527213 -515.26972 0 1019600 -515.26972 -515.26972 -0.0055519486 -0.0030462574 -0.0060190865 -0.0075905018 -515.26972 0 1019683 -515.26972 -515.26972 8.2417148e-05 -6.6606151e-05 0.00021218486 0.00010167273 -515.26972 0 Loop time of 0.938477 on 1 procs for 514 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.267026102 -515.269721023 -515.269721023 Force two-norm initial, final = 0.938444 2.15909e-07 Force max component initial, final = 0.78993 1.67442e-07 Final line search alpha, max atom move = 1 1.67442e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76777 | 0.76777 | 0.76777 | 0.0 | 81.81 Neigh | 0.029455 | 0.029455 | 0.029455 | 0.0 | 3.14 Comm | 0.05039 | 0.05039 | 0.05039 | 0.0 | 5.37 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.05 Other | | 0.09024 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20310 ave 20310 max 20310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20310 Ave neighs/atom = 175.086 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 : 1019683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019683 -515.19104 -515.19104 462.21364 30.502454 327.51707 1028.6214 -515.19104 0 1019700 -515.19325 -515.19325 65.226831 -81.3492 186.00465 91.025048 -515.19325 0 1019800 -515.19347 -515.19347 1.1667774 10.278485 -7.3106559 0.53250338 -515.19347 0 1019900 -515.19348 -515.19348 -1.9892647 -0.74636378 -1.5036124 -3.717818 -515.19348 0 1020000 -515.19348 -515.19348 0.013925288 -0.021699817 0.00045706698 0.063018614 -515.19348 0 1020100 -515.19348 -515.19348 0.00064811494 -0.00065705551 0.0019116965 0.00068970383 -515.19348 0 1020200 -515.19348 -515.19348 1.0209191e-05 7.694229e-06 1.1312952e-05 1.1620391e-05 -515.19348 0 1020259 -515.19348 -515.19348 -2.7704846e-09 -1.0452327e-09 -8.4403136e-09 1.1740925e-09 -515.19348 0 Loop time of 0.630001 on 1 procs for 576 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 = -515.191042054 -515.193478078 -515.193478078 Force two-norm initial, final = 0.895852 1.6196e-11 Force max component initial, final = 0.811809 6.66258e-12 Final line search alpha, max atom move = 1 6.66258e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52044 | 0.52044 | 0.52044 | 0.0 | 82.61 Neigh | 0.040328 | 0.040328 | 0.040328 | 0.0 | 6.40 Comm | 0.01727 | 0.01727 | 0.01727 | 0.0 | 2.74 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.09 Other | | 0.05127 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 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 : 1020259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020259 -515.134 -515.134 493.34961 270.20931 238.0827 971.7568 -515.134 0 1020300 -515.13579 -515.13579 34.108554 41.464067 26.315402 34.546194 -515.13579 0 1020400 -515.1359 -515.1359 -0.03205202 0.24533469 1.3226037 -1.6640945 -515.1359 0 1020500 -515.1359 -515.1359 0.93890074 -0.90473433 2.7039535 1.017483 -515.1359 0 1020600 -515.1359 -515.1359 0.10292462 -0.0056152664 -0.41332337 0.72771249 -515.1359 0 1020700 -515.1359 -515.1359 0.00141153 0.0074638767 -0.0050979943 0.0018687077 -515.1359 0 1020800 -515.1359 -515.1359 0.00084011672 0.00095183442 0.00084849538 0.00072002037 -515.1359 0 1020900 -515.1359 -515.1359 2.3711268e-07 3.6075722e-07 8.2866173e-07 -4.780809e-07 -515.1359 0 1020962 -515.1359 -515.1359 5.6404568e-08 7.7573692e-08 2.9172339e-08 6.2467674e-08 -515.1359 0 Loop time of 0.864593 on 1 procs for 703 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 = -515.133996266 -515.135900639 -515.135900639 Force two-norm initial, final = 0.849719 8.576e-11 Force max component initial, final = 0.767102 6.12455e-11 Final line search alpha, max atom move = 1 6.12455e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75416 | 0.75416 | 0.75416 | 0.0 | 87.23 Neigh | 0.025725 | 0.025725 | 0.025725 | 0.0 | 2.98 Comm | 0.020571 | 0.020571 | 0.020571 | 0.0 | 2.38 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.08 Other | | 0.06333 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20286 ave 20286 max 20286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20286 Ave neighs/atom = 174.879 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 : 1020962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020962 -515.10129 -515.10129 410.47417 314.33758 139.13003 777.95491 -515.10129 0 1021000 -515.10233 -515.10233 34.069958 3.5052729 62.871347 35.833254 -515.10233 0 1021100 -515.10241 -515.10241 1.1702598 6.5862151 1.8938509 -4.9692866 -515.10241 0 1021200 -515.10241 -515.10241 0.2023342 0.024321821 0.062497793 0.520183 -515.10241 0 1021300 -515.10241 -515.10241 0.18514255 0.53242594 0.23677378 -0.21377208 -515.10241 0 1021400 -515.10241 -515.10241 0.11332663 0.099402457 0.11868314 0.1218943 -515.10241 0 1021500 -515.10241 -515.10241 0.006284373 0.0058687517 0.0061003297 0.0068840376 -515.10241 0 1021600 -515.10241 -515.10241 0.00034184984 0.00031651948 0.00033165362 0.00037737643 -515.10241 0 1021674 -515.10241 -515.10241 -1.6201153e-07 2.790086e-06 2.1004913e-06 -5.3766118e-06 -515.10241 0 Loop time of 1.35803 on 1 procs for 712 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 = -515.101285177 -515.102406803 -515.102406803 Force two-norm initial, final = 0.690974 8.4833e-09 Force max component initial, final = 0.61427 4.24561e-09 Final line search alpha, max atom move = 1 4.24561e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.199 | 1.199 | 1.199 | 0.0 | 88.29 Neigh | 0.019631 | 0.019631 | 0.019631 | 0.0 | 1.45 Comm | 0.034275 | 0.034275 | 0.034275 | 0.0 | 2.52 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.06 Other | | 0.1043 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 1021674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021674 -515.09644 -515.09644 153.10561 92.673624 12.178248 354.46495 -515.09644 0 1021700 -515.09679 -515.09679 -50.379967 -21.549489 -27.629181 -101.96123 -515.09679 0 1021800 -515.09684 -515.09684 0.14591098 -0.25514598 -0.62501611 1.317895 -515.09684 0 1021900 -515.09684 -515.09684 0.13050017 -0.6150146 1.0415787 -0.035063579 -515.09684 0 1022000 -515.09684 -515.09684 0.060940955 0.44190632 -0.014456203 -0.24462725 -515.09684 0 1022100 -515.09684 -515.09684 0.034709852 0.020160924 0.19385104 -0.10988241 -515.09684 0 1022174 -515.09684 -515.09684 0.0022792147 -0.006559227 0.0010449457 0.012351925 -515.09684 0 Loop time of 0.68596 on 1 procs for 500 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.096437763 -515.096837766 -515.096837766 Force two-norm initial, final = 0.303849 2.43663e-05 Force max component initial, final = 0.279945 9.7551e-06 Final line search alpha, max atom move = 1 9.7551e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54844 | 0.54844 | 0.54844 | 0.0 | 79.95 Neigh | 0.052637 | 0.052637 | 0.052637 | 0.0 | 7.67 Comm | 0.016001 | 0.016001 | 0.016001 | 0.0 | 2.33 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.07 Other | | 0.06822 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1022174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022174 -515.11709 -515.11709 -155.05357 -199.5065 -113.73934 -151.91487 -515.11709 0 1022200 -515.11748 -515.11748 -8.9499028 0.53390858 -21.71678 -5.6668367 -515.11748 0 1022300 -515.11749 -515.11749 0.51548091 -4.411554 2.9992828 2.9587139 -515.11749 0 1022400 -515.11749 -515.11749 -0.86754448 -0.18446451 0.94285398 -3.3610229 -515.11749 0 1022500 -515.11749 -515.11749 -0.43278874 -0.49949901 0.12658159 -0.9254488 -515.11749 0 1022600 -515.11749 -515.11749 -0.0001584457 -0.00013297094 -0.00015950391 -0.00018286226 -515.11749 0 1022640 -515.11749 -515.11749 -8.972618e-05 4.4705089e-06 -0.00013781717 -0.00013583188 -515.11749 0 Loop time of 0.586746 on 1 procs for 466 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 = -515.117093393 -515.117493842 -515.117493842 Force two-norm initial, final = 0.2472 1.5376e-07 Force max component initial, final = 0.157577 1.08844e-07 Final line search alpha, max atom move = 1 1.08844e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50807 | 0.50807 | 0.50807 | 0.0 | 86.59 Neigh | 0.016614 | 0.016614 | 0.016614 | 0.0 | 2.83 Comm | 0.015196 | 0.015196 | 0.015196 | 0.0 | 2.59 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.08 Other | | 0.04631 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 1022640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022640 -515.15739 -515.15739 -323.06849 -283.31683 -212.37007 -473.51856 -515.15739 0 1022700 -515.15838 -515.15838 6.658303 32.301888 1.8615269 -14.188506 -515.15838 0 1022800 -515.1584 -515.1584 -2.0340279 -7.7331871 -7.8542749 9.4853783 -515.1584 0 1022900 -515.15841 -515.15841 -9.2325861 -10.55062 -10.384708 -6.7624304 -515.15841 0 1023000 -515.15841 -515.15841 6.4018102 4.6291253 5.9999231 8.5763824 -515.15841 0 1023100 -515.15841 -515.15841 -0.36858983 -0.61749806 -0.58415563 0.095884195 -515.15841 0 1023200 -515.15841 -515.15841 -0.15687598 -0.28953465 -0.23507595 0.053982656 -515.15841 0 1023300 -515.15841 -515.15841 -0.058635525 -0.040011451 -0.0096889642 -0.12620616 -515.15841 0 1023400 -515.15841 -515.15841 0.058900747 0.06145352 0.064799632 0.05044909 -515.15841 0 1023500 -515.15841 -515.15841 0.0005011487 0.00010913742 0.00064543484 0.00074887384 -515.15841 0 1023600 -515.15841 -515.15841 5.1852485e-06 1.2104627e-05 9.3987143e-06 -5.947596e-06 -515.15841 0 1023688 -515.15841 -515.15841 7.675459e-07 9.5429257e-07 6.3567416e-07 7.1267096e-07 -515.15841 0 Loop time of 1.687 on 1 procs for 1048 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 = -515.157391115 -515.158409501 -515.158409501 Force two-norm initial, final = 0.502415 1.10918e-09 Force max component initial, final = 0.37397 7.53622e-10 Final line search alpha, max atom move = 1 7.53622e-10 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3857 | 1.3857 | 1.3857 | 0.0 | 82.14 Neigh | 0.10003 | 0.10003 | 0.10003 | 0.0 | 5.93 Comm | 0.057282 | 0.057282 | 0.057282 | 0.0 | 3.40 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.06 Other | | 0.1428 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20274 ave 20274 max 20274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20274 Ave neighs/atom = 174.776 Neighbor list builds = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023688 -515.21252 -515.21252 -376.66152 -163.97809 -294.31096 -671.6955 -515.21252 0 1023700 -515.21402 -515.21402 13.778007 -8.712438 27.848118 22.19834 -515.21402 0 1023800 -515.21418 -515.21418 6.5407269 -4.6601443 7.8645331 16.417792 -515.21418 0 1023900 -515.21418 -515.21418 1.0551228 0.48353324 1.9900028 0.6918324 -515.21418 0 1024000 -515.21418 -515.21418 -0.13671288 -0.40229327 0.15614862 -0.163994 -515.21418 0 1024100 -515.21418 -515.21418 0.031942513 0.052384505 0.10287189 -0.059428855 -515.21418 0 1024200 -515.21418 -515.21418 -0.010821438 -0.008647172 -0.0090908409 -0.014726301 -515.21418 0 1024300 -515.21418 -515.21418 -2.2220748e-05 -9.6590086e-05 -9.0020607e-05 0.00011994845 -515.21418 0 1024395 -515.21418 -515.21418 1.4082721e-07 2.0288332e-07 1.3245405e-07 8.7144269e-08 -515.21418 0 Loop time of 0.996315 on 1 procs for 707 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 = -515.212518193 -515.214181271 -515.214181271 Force two-norm initial, final = 0.63748 1.28538e-09 Force max component initial, final = 0.530395 3.95745e-10 Final line search alpha, max atom move = 1 3.95745e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79397 | 0.79397 | 0.79397 | 0.0 | 79.69 Neigh | 0.074907 | 0.074907 | 0.074907 | 0.0 | 7.52 Comm | 0.034462 | 0.034462 | 0.034462 | 0.0 | 3.46 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.06 Other | | 0.09216 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 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 : 1024395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024395 -515.27901 -515.27901 -375.84722 64.177594 -369.10293 -822.61631 -515.27901 0 1024400 -515.28083 -515.28083 -97.715351 199.16237 -99.619253 -392.68917 -515.28083 0 1024500 -515.28127 -515.28127 19.942736 28.668391 24.685126 6.4746921 -515.28127 0 1024600 -515.28128 -515.28128 -1.4976411 -5.036785 -3.8000029 4.3438645 -515.28128 0 1024700 -515.28128 -515.28128 -0.67273712 0.36968326 0.028628446 -2.4165231 -515.28128 0 1024800 -515.28128 -515.28128 -1.4677154 -1.2641829 -1.6357712 -1.5031922 -515.28128 0 1024900 -515.28128 -515.28128 -0.017378945 -0.040428416 0.01720608 -0.028914499 -515.28128 0 1025000 -515.28128 -515.28128 -0.015917096 0.0045034339 -0.080780889 0.028526167 -515.28128 0 1025036 -515.28128 -515.28128 -0.0024326648 0.00473023 -0.011449103 -0.00057912145 -515.28128 0 Loop time of 1.67244 on 1 procs for 641 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 = -515.279006511 -515.281281498 -515.281281498 Force two-norm initial, final = 0.761913 1.43395e-05 Force max component initial, final = 0.649443 9.03792e-06 Final line search alpha, max atom move = 1 9.03792e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3703 | 1.3703 | 1.3703 | 0.0 | 81.94 Neigh | 0.13154 | 0.13154 | 0.13154 | 0.0 | 7.87 Comm | 0.026218 | 0.026218 | 0.026218 | 0.0 | 1.57 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.04 Other | | 0.1435 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 Neighbor list builds = 118 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 : 1025036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025036 -515.35323 -515.35323 -352.79463 310.74001 -437.44241 -931.68149 -515.35323 0 1025100 -515.35597 -515.35597 -10.362558 -21.301086 14.602841 -24.389427 -515.35597 0 1025200 -515.356 -515.356 0.79075971 2.2225126 0.25913381 -0.10936727 -515.356 0 1025300 -515.356 -515.356 0.49962888 -0.29591468 0.83818288 0.95661843 -515.356 0 1025400 -515.356 -515.356 0.021709861 0.18000131 -0.033900825 -0.080970903 -515.356 0 1025500 -515.356 -515.356 -0.00024090781 -0.0010980958 -0.0013531042 0.0017284766 -515.356 0 1025600 -515.356 -515.356 3.01973e-05 1.9802219e-05 1.7871359e-05 5.2918323e-05 -515.356 0 1025700 -515.356 -515.356 1.5603478e-07 2.6857506e-07 -3.6863578e-07 5.6816506e-07 -515.356 0 1025710 -515.356 -515.356 3.150694e-09 1.8899516e-08 3.5923703e-08 -4.5371137e-08 -515.356 0 Loop time of 0.858391 on 1 procs for 674 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 = -515.353227142 -515.356001887 -515.356001887 Force two-norm initial, final = 0.895483 6.16752e-11 Force max component initial, final = 0.735408 3.5814e-11 Final line search alpha, max atom move = 1 3.5814e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71547 | 0.71547 | 0.71547 | 0.0 | 83.35 Neigh | 0.043298 | 0.043298 | 0.043298 | 0.0 | 5.04 Comm | 0.023937 | 0.023937 | 0.023937 | 0.0 | 2.79 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.09 Other | | 0.07475 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1025710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025710 -515.42988 -515.42988 -330.12578 499.93838 -505.59899 -984.71673 -515.42988 0 1025800 -515.43295 -515.43295 13.533927 -6.1424143 -22.42508 69.169274 -515.43295 0 1025900 -515.43298 -515.43298 -0.36157447 -0.13946803 -0.39895567 -0.54629971 -515.43298 0 1026000 -515.43298 -515.43298 0.01123439 0.0034544585 0.036315964 -0.0060672536 -515.43298 0 1026055 -515.43298 -515.43298 -0.0034387504 0.0015799447 -0.0043193645 -0.0075768313 -515.43298 0 Loop time of 0.436492 on 1 procs for 345 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 = -515.429882417 -515.432975264 -515.432975264 Force two-norm initial, final = 1.00155 1.01226e-05 Force max component initial, final = 0.777128 5.97998e-06 Final line search alpha, max atom move = 1 5.97998e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35751 | 0.35751 | 0.35751 | 0.0 | 81.90 Neigh | 0.030647 | 0.030647 | 0.030647 | 0.0 | 7.02 Comm | 0.01265 | 0.01265 | 0.01265 | 0.0 | 2.90 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.08 Other | | 0.03525 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20062 ave 20062 max 20062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20062 Ave neighs/atom = 172.948 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 : 1026055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026055 -515.50171 -515.50171 -333.9359 546.48815 -544.0262 -1004.2697 -515.50171 0 1026100 -515.50478 -515.50478 -41.827217 -55.013221 -11.498667 -58.969764 -515.50478 0 1026200 -515.50491 -515.50491 14.061133 20.703441 24.766875 -3.2869183 -515.50491 0 1026300 -515.50491 -515.50491 0.59179001 1.0873362 -1.8138964 2.5019302 -515.50491 0 1026400 -515.50491 -515.50491 -2.1816962 -3.6025419 -1.3337627 -1.6087838 -515.50491 0 1026500 -515.50492 -515.50492 -0.072261249 -0.34832685 0.27477407 -0.14323097 -515.50492 0 1026600 -515.50492 -515.50492 -0.00067837 0.00092346191 4.276291e-05 -0.0030013348 -515.50492 0 1026700 -515.50492 -515.50492 -0.0001803134 -0.00023501322 -0.00019799569 -0.0001079313 -515.50492 0 1026800 -515.50492 -515.50492 7.1276284e-08 2.8554629e-07 2.76003e-07 -3.4772044e-07 -515.50492 0 1026828 -515.50492 -515.50492 -5.2662188e-08 -5.2383219e-08 -7.1188657e-08 -3.4414686e-08 -515.50492 0 Loop time of 1.31149 on 1 procs for 773 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 = -515.501711778 -515.504915061 -515.504915061 Force two-norm initial, final = 1.03881 1.47964e-10 Force max component initial, final = 0.792415 5.61725e-11 Final line search alpha, max atom move = 1 5.61725e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0484 | 1.0484 | 1.0484 | 0.0 | 79.94 Neigh | 0.065403 | 0.065403 | 0.065403 | 0.0 | 4.99 Comm | 0.027749 | 0.027749 | 0.027749 | 0.0 | 2.12 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.06 Other | | 0.169 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20058 ave 20058 max 20058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20058 Ave neighs/atom = 172.914 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 : 1026828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026828 -515.55867 -515.55867 -324.38475 491.41821 -522.60756 -941.9649 -515.55867 0 1026900 -515.56149 -515.56149 -25.438385 14.345934 -58.449841 -32.211249 -515.56149 0 1027000 -515.56155 -515.56155 2.0002466 1.738953 2.4466101 1.8151768 -515.56155 0 1027100 -515.56155 -515.56155 -1.1323474 -1.2605247 -1.4189 -0.71761755 -515.56155 0 1027200 -515.56155 -515.56155 -0.00059311506 0.059092719 -0.055108486 -0.0057635781 -515.56155 0 1027300 -515.56155 -515.56155 0.0013107318 0.0029680438 0.00099804727 -3.3895765e-05 -515.56155 0 1027400 -515.56155 -515.56155 5.3692589e-07 1.1172979e-05 9.2418519e-06 -1.8804054e-05 -515.56155 0 1027500 -515.56155 -515.56155 1.387195e-07 2.111195e-07 3.9673896e-08 1.6536509e-07 -515.56155 0 1027505 -515.56155 -515.56155 -1.8784547e-08 -6.9535039e-09 -1.0315047e-08 -3.908509e-08 -515.56155 0 Loop time of 1.24625 on 1 procs for 677 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 = -515.558667105 -515.561552031 -515.561552031 Force two-norm initial, final = 0.96982 4.3143e-11 Force max component initial, final = 0.743113 3.0837e-11 Final line search alpha, max atom move = 1 3.0837e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95713 | 0.95713 | 0.95713 | 0.0 | 76.80 Neigh | 0.082951 | 0.082951 | 0.082951 | 0.0 | 6.66 Comm | 0.035697 | 0.035697 | 0.035697 | 0.0 | 2.86 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.05 Other | | 0.1696 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20058 ave 20058 max 20058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20058 Ave neighs/atom = 172.914 Neighbor list builds = 92 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 : 1027505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027505 -515.58863 -515.58863 -217.17771 452.34731 -423.487 -680.39345 -515.58863 0 1027600 -515.5903 -515.5903 23.587223 26.705157 25.206921 18.849592 -515.5903 0 1027700 -515.59031 -515.59031 -1.6366154 -2.5520911 -1.4677253 -0.8900297 -515.59031 0 1027800 -515.59031 -515.59031 1.2369737 1.1561383 1.6629817 0.891801 -515.59031 0 1027900 -515.59031 -515.59031 -0.19599768 -0.13951618 -0.27683087 -0.17164598 -515.59031 0 1028000 -515.59031 -515.59031 -0.00013521759 0.0023871802 -0.00028357133 -0.0025092616 -515.59031 0 1028100 -515.59031 -515.59031 1.8291765e-05 1.2540327e-05 2.4415451e-05 1.7919515e-05 -515.59031 0 1028176 -515.59031 -515.59031 -6.0061271e-06 -5.0506107e-06 8.3150367e-07 -1.3799274e-05 -515.59031 0 Loop time of 0.797992 on 1 procs for 671 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.588625504 -515.590314999 -515.590314999 Force two-norm initial, final = 0.751383 1.16234e-08 Force max component initial, final = 0.536658 1.08851e-08 Final line search alpha, max atom move = 1 1.08851e-08 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65414 | 0.65414 | 0.65414 | 0.0 | 81.97 Neigh | 0.038046 | 0.038046 | 0.038046 | 0.0 | 4.77 Comm | 0.022952 | 0.022952 | 0.022952 | 0.0 | 2.88 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.09 Other | | 0.08203 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20058 ave 20058 max 20058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20058 Ave neighs/atom = 172.914 Neighbor list builds = 74 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 : 1028176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028176 -515.57632 -515.57632 116.35944 562.29678 -282.14043 68.921973 -515.57632 0 1028200 -515.57729 -515.57729 1.2331232 -8.1588602 7.7385002 4.1197296 -515.57729 0 1028300 -515.57739 -515.57739 3.3983501 0.075589538 19.836645 -9.717184 -515.57739 0 1028400 -515.57739 -515.57739 2.7937117 3.2859114 5.1222512 -0.027027459 -515.57739 0 1028500 -515.57739 -515.57739 0.59736507 1.4732188 -0.97036678 1.2892432 -515.57739 0 1028600 -515.57739 -515.57739 -0.044769495 -0.084731999 -0.078561575 0.02898509 -515.57739 0 1028700 -515.57739 -515.57739 -0.0048087473 -0.018889252 0.0067475385 -0.0022845284 -515.57739 0 1028800 -515.57739 -515.57739 -0.00080707134 -0.0017548111 0.00011623919 -0.00078264205 -515.57739 0 1028848 -515.57739 -515.57739 -1.4619764e-05 -6.4985348e-05 3.4206711e-05 -1.3080655e-05 -515.57739 0 Loop time of 1.20454 on 1 procs for 672 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 = -515.576320979 -515.577394313 -515.577394313 Force two-norm initial, final = 0.525154 8.1169e-08 Force max component initial, final = 0.443454 5.12414e-08 Final line search alpha, max atom move = 1 5.12414e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95677 | 0.95677 | 0.95677 | 0.0 | 79.43 Neigh | 0.086219 | 0.086219 | 0.086219 | 0.0 | 7.16 Comm | 0.023965 | 0.023965 | 0.023965 | 0.0 | 1.99 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.06 Other | | 0.1367 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 1028848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028848 -515.51372 -515.51372 556.18093 691.8072 -133.74166 1110.4772 -515.51372 0 1028900 -515.51792 -515.51792 -10.029106 64.811831 -6.2254485 -88.673699 -515.51792 0 1029000 -515.51802 -515.51802 10.037825 -0.57906752 -5.2654809 35.958022 -515.51802 0 1029100 -515.51804 -515.51804 0.32678684 -2.1334954 -2.3255218 5.4393778 -515.51804 0 1029200 -515.51805 -515.51805 1.8788746 -2.7301269 6.5188529 1.8478979 -515.51805 0 1029300 -515.51806 -515.51806 0.40935499 0.3598533 0.36183348 0.5063782 -515.51806 0 1029400 -515.51806 -515.51806 0.004100506 -0.0010372128 0.0058448728 0.0074938582 -515.51806 0 1029500 -515.51806 -515.51806 1.8009842e-06 -1.4916957e-06 3.0899679e-06 3.8046805e-06 -515.51806 0 1029600 -515.51806 -515.51806 -1.6803108e-08 -4.8315879e-09 -3.6362465e-08 -9.2152722e-09 -515.51806 0 1029657 -515.51806 -515.51806 9.4980052e-09 6.4090995e-09 6.9275024e-09 1.5157414e-08 -515.51806 0 Loop time of 1.29885 on 1 procs for 809 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 = -515.513723187 -515.518056417 -515.518056417 Force two-norm initial, final = 1.09369 2.03093e-11 Force max component initial, final = 0.875823 1.19548e-11 Final line search alpha, max atom move = 1 1.19548e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90813 | 0.90813 | 0.90813 | 0.0 | 69.92 Neigh | 0.20945 | 0.20945 | 0.20945 | 0.0 | 16.13 Comm | 0.058624 | 0.058624 | 0.058624 | 0.0 | 4.51 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.07 Other | | 0.1216 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20062 ave 20062 max 20062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20062 Ave neighs/atom = 172.948 Neighbor list builds = 320 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029657 -515.4125 -515.4125 783.71277 632.78156 -55.981329 1774.3381 -515.4125 0 1029700 -515.42088 -515.42088 16.742553 29.006755 3.7939448 17.426958 -515.42088 0 1029800 -515.42119 -515.42119 0.27912143 0.55735605 -1.0566586 1.3366669 -515.42119 0 1029900 -515.42119 -515.42119 -0.10347765 0.61947977 -0.03395941 -0.89595331 -515.42119 0 1030000 -515.42119 -515.42119 0.3697707 0.18759557 0.26571222 0.65600433 -515.42119 0 1030100 -515.42119 -515.42119 0.00022013193 0.00063069196 -0.0025996898 0.0026293936 -515.42119 0 1030200 -515.42119 -515.42119 2.1165735e-06 1.362017e-06 3.3116813e-06 1.6760223e-06 -515.42119 0 1030254 -515.42119 -515.42119 3.9069229e-06 5.1509256e-06 1.1268278e-05 -4.698435e-06 -515.42119 0 Loop time of 0.984626 on 1 procs for 597 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 = -515.412499024 -515.421188332 -515.421188332 Force two-norm initial, final = 1.57087 1.04906e-08 Force max component initial, final = 1.3998 8.89383e-09 Final line search alpha, max atom move = 1 8.89383e-09 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84459 | 0.84459 | 0.84459 | 0.0 | 85.78 Neigh | 0.032528 | 0.032528 | 0.032528 | 0.0 | 3.30 Comm | 0.022845 | 0.022845 | 0.022845 | 0.0 | 2.32 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.07 Other | | 0.08381 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 1030254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030254 -515.28647 -515.28647 765.3771 370.05075 -64.081184 1990.1617 -515.28647 0 1030300 -515.29665 -515.29665 19.575841 -20.637693 71.782125 7.5830913 -515.29665 0 1030400 -515.29693 -515.29693 -1.4490045 8.5740765 0.99491056 -13.916001 -515.29693 0 1030500 -515.29693 -515.29693 -1.4809176 -3.1002483 -3.00912 1.6666156 -515.29693 0 1030600 -515.29693 -515.29693 3.3339378 2.6999879 2.7924044 4.5094209 -515.29693 0 1030700 -515.29693 -515.29693 0.2341168 0.16745196 0.75358586 -0.2186874 -515.29693 0 1030800 -515.29693 -515.29693 0.49569509 0.7654206 0.64168134 0.079983341 -515.29693 0 1030900 -515.29693 -515.29693 0.08927092 0.11504475 0.12985164 0.022916367 -515.29693 0 1031000 -515.29693 -515.29693 0.0075908573 0.047801494 5.8600011e-05 -0.025087522 -515.29693 0 1031100 -515.29693 -515.29693 -6.8918919e-05 -8.2179602e-05 0.00019659798 -0.00032117513 -515.29693 0 1031200 -515.29693 -515.29693 -2.7738063e-05 -5.4453182e-05 1.7194513e-05 -4.595552e-05 -515.29693 0 1031300 -515.29693 -515.29693 -3.5802809e-06 1.0597563e-06 -6.1629665e-06 -5.6376323e-06 -515.29693 0 1031377 -515.29693 -515.29693 1.8929142e-07 -1.4172415e-07 8.2179013e-08 6.2741939e-07 -515.29693 0 Loop time of 2.27218 on 1 procs for 1123 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 = -515.286466189 -515.296932656 -515.296932656 Force two-norm initial, final = 1.69933 5.14152e-10 Force max component initial, final = 1.57066 4.9513e-10 Final line search alpha, max atom move = 1 4.9513e-10 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8433 | 1.8433 | 1.8433 | 0.0 | 81.12 Neigh | 0.15519 | 0.15519 | 0.15519 | 0.0 | 6.83 Comm | 0.080739 | 0.080739 | 0.080739 | 0.0 | 3.55 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.0011315 | 0.0011315 | 0.0011315 | 0.0 | 0.05 Other | | 0.1916 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 99 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 : 1031377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031377 -515.14063 -515.14063 632.04756 -16.312193 -98.973124 2011.428 -515.14063 0 1031400 -515.1508 -515.1508 -23.662156 -54.423857 -24.770849 8.2082362 -515.1508 0 1031500 -515.15124 -515.15124 -9.4493528 2.6435079 -0.93757174 -30.053995 -515.15124 0 1031600 -515.15125 -515.15125 -7.1383871 -3.7743117 -10.087011 -7.5538388 -515.15125 0 1031700 -515.15125 -515.15125 1.1716133 -0.93687355 1.4030184 3.0486951 -515.15125 0 1031800 -515.15125 -515.15125 -0.079443999 -0.059513742 -0.11673424 -0.062084014 -515.15125 0 1031900 -515.15125 -515.15125 -0.040210418 -0.01832579 -0.046643988 -0.055661475 -515.15125 0 1032000 -515.15125 -515.15125 -0.015096883 -0.0058601998 0.025069056 -0.064499504 -515.15125 0 1032100 -515.15125 -515.15125 0.0044760917 0.0042862727 0.0042733195 0.0048686829 -515.15125 0 1032200 -515.15125 -515.15125 4.5743779e-07 9.5944625e-06 -1.4487264e-05 6.2651148e-06 -515.15125 0 1032273 -515.15125 -515.15125 1.2828719e-07 1.2697199e-07 7.1194006e-08 1.8669559e-07 -515.15125 0 Loop time of 1.21982 on 1 procs for 896 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 = -515.140634971 -515.15124886 -515.15124886 Force two-norm initial, final = 1.69752 2.15267e-10 Force max component initial, final = 1.588 1.47372e-10 Final line search alpha, max atom move = 1 1.47372e-10 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95802 | 0.95802 | 0.95802 | 0.0 | 78.54 Neigh | 0.11767 | 0.11767 | 0.11767 | 0.0 | 9.65 Comm | 0.027562 | 0.027562 | 0.027562 | 0.0 | 2.26 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.07 Other | | 0.1155 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 105 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 : 1032273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032273 -514.98156 -514.98156 498.6097 -397.42959 -120.57832 2013.837 -514.98156 0 1032300 -514.99167 -514.99167 -6.2146596 95.025465 -1.7815219 -111.88792 -514.99167 0 1032400 -514.99217 -514.99217 -11.575577 1.1875717 -10.831399 -25.082902 -514.99217 0 1032500 -514.99217 -514.99217 -0.31795787 -0.10112008 -0.57777518 -0.27497834 -514.99217 0 1032600 -514.99217 -514.99217 -0.57266306 -0.5630505 -0.91752708 -0.23741161 -514.99217 0 1032700 -514.99217 -514.99217 -0.12302612 -0.37225421 -0.215098 0.21827384 -514.99217 0 1032749 -514.99217 -514.99217 0.00089474863 0.001413502 0.00086406941 0.00040667452 -514.99217 0 Loop time of 0.647063 on 1 procs for 476 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 = -514.981562573 -514.99217421 -514.99217421 Force two-norm initial, final = 1.73012 2.53213e-06 Force max component initial, final = 1.59034 1.11679e-06 Final line search alpha, max atom move = 1 1.11679e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55066 | 0.55066 | 0.55066 | 0.0 | 85.10 Neigh | 0.027927 | 0.027927 | 0.027927 | 0.0 | 4.32 Comm | 0.015093 | 0.015093 | 0.015093 | 0.0 | 2.33 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.07 Other | | 0.05283 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 1032749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032749 -514.82034 -514.82034 388.04506 -688.4711 -136.68235 1989.2886 -514.82034 0 1032800 -514.83042 -514.83042 -10.821662 17.023889 -20.030005 -29.458869 -514.83042 0 1032900 -514.83055 -514.83055 0.36086253 0.04498666 0.1644541 0.87314682 -514.83055 0 1033000 -514.83055 -514.83055 0.40229972 -1.4399624 0.99885756 1.648004 -514.83055 0 1033100 -514.83055 -514.83055 0.048825429 0.10126679 -0.017551453 0.06276095 -514.83055 0 1033200 -514.83055 -514.83055 0.00016380289 0.00040795184 0.00028373678 -0.00020027994 -514.83055 0 1033300 -514.83055 -514.83055 1.024593e-07 -9.299298e-07 8.4150807e-07 3.9579964e-07 -514.83055 0 1033363 -514.83055 -514.83055 -2.2676972e-08 -6.7838926e-09 -2.5541004e-08 -3.5706018e-08 -514.83055 0 Loop time of 0.740096 on 1 procs for 614 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 = -514.820335288 -514.830554941 -514.830554941 Force two-norm initial, final = 1.76544 5.76334e-11 Force max component initial, final = 1.57131 2.81965e-11 Final line search alpha, max atom move = 1 2.81965e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64018 | 0.64018 | 0.64018 | 0.0 | 86.50 Neigh | 0.027558 | 0.027558 | 0.027558 | 0.0 | 3.72 Comm | 0.018544 | 0.018544 | 0.018544 | 0.0 | 2.51 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.07 Other | | 0.05312 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 60 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 : 1033363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033363 -514.668 -514.668 276.1182 -846.66144 -178.56778 1853.5838 -514.668 0 1033400 -514.67626 -514.67626 -184.14896 -145.94393 -185.51705 -220.9859 -514.67626 0 1033500 -514.67659 -514.67659 -4.663044 19.404309 20.301614 -53.695055 -514.67659 0 1033600 -514.67667 -514.67667 -9.4244651 2.7715355 2.2663833 -33.311314 -514.67667 0 1033700 -514.67672 -514.67672 -7.1474168 -0.88685691 -1.1266103 -19.428783 -514.67672 0 1033800 -514.67673 -514.67673 -0.47615699 -1.6302306 -0.44604207 0.64780173 -514.67673 0 1033866 -514.67673 -514.67673 0.026979559 -0.12242895 0.060174092 0.14319354 -514.67673 0 Loop time of 0.85956 on 1 procs for 503 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 = -514.668001746 -514.676732248 -514.676732248 Force two-norm initial, final = 1.70347 0.000168735 Force max component initial, final = 1.4644 0.000113097 Final line search alpha, max atom move = 1 0.000113097 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49386 | 0.49386 | 0.49386 | 0.0 | 57.46 Neigh | 0.25119 | 0.25119 | 0.25119 | 0.0 | 29.22 Comm | 0.045758 | 0.045758 | 0.045758 | 0.0 | 5.32 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.06 Other | | 0.06813 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 532 Dangerous builds = 441 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033866 -514.53044 -514.53044 222.69423 -782.58931 -221.8848 1672.5568 -514.53044 0 1033900 -514.53705 -514.53705 2.9420141 40.509977 -89.109524 57.42559 -514.53705 0 1034000 -514.53736 -514.53736 -1.5246914 -1.5812034 -1.6378661 -1.3550047 -514.53736 0 1034100 -514.53736 -514.53736 -0.49065914 -0.4580227 -0.36870765 -0.64524706 -514.53736 0 1034200 -514.53736 -514.53736 0.00090387212 0.021633028 -0.01725675 -0.0016646619 -514.53736 0 1034300 -514.53736 -514.53736 -3.7983229e-05 -1.4860274e-05 -1.5239596e-05 -8.3849819e-05 -514.53736 0 1034363 -514.53736 -514.53736 -4.9639082e-08 -7.1475664e-08 -5.4286092e-08 -2.3155491e-08 -514.53736 0 Loop time of 1.11498 on 1 procs for 497 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 = -514.530435002 -514.537364908 -514.537364908 Force two-norm initial, final = 1.54569 8.75589e-11 Force max component initial, final = 1.32159 5.65001e-11 Final line search alpha, max atom move = 1 5.65001e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93562 | 0.93562 | 0.93562 | 0.0 | 83.91 Neigh | 0.11218 | 0.11218 | 0.11218 | 0.0 | 10.06 Comm | 0.017938 | 0.017938 | 0.017938 | 0.0 | 1.61 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.05 Other | | 0.04858 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 106 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 : 1034363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034363 -514.41107 -514.41107 288.47284 -497.19262 -199.19269 1561.8038 -514.41107 0 1034400 -514.41673 -514.41673 -11.320736 -13.991107 1.3423157 -21.313418 -514.41673 0 1034500 -514.41695 -514.41695 1.6702425 2.579039 1.2832063 1.1484821 -514.41695 0 1034600 -514.41695 -514.41695 0.79026526 0.44723434 1.0070554 0.91650604 -514.41695 0 1034700 -514.41695 -514.41695 0.031754772 -0.0069260594 -0.10359709 0.20578746 -514.41695 0 1034800 -514.41695 -514.41695 0.0077578776 0.0077432004 0.011655596 0.0038748365 -514.41695 0 1034900 -514.41695 -514.41695 -3.0858515e-08 -0.00010727033 7.2304424e-06 9.9947309e-05 -514.41695 0 1035000 -514.41695 -514.41695 1.2291654e-08 2.188219e-08 5.6475667e-08 -4.1482893e-08 -514.41695 0 1035004 -514.41695 -514.41695 1.0822475e-08 -5.7399381e-09 1.9908868e-08 1.8298494e-08 -514.41695 0 Loop time of 1.39934 on 1 procs for 641 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 = -514.411065188 -514.416953373 -514.416953373 Force two-norm initial, final = 1.37629 5.92944e-11 Force max component initial, final = 1.23424 1.66236e-11 Final line search alpha, max atom move = 1 1.66236e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1853 | 1.1853 | 1.1853 | 0.0 | 84.71 Neigh | 0.090173 | 0.090173 | 0.090173 | 0.0 | 6.44 Comm | 0.024615 | 0.024615 | 0.024615 | 0.0 | 1.76 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.05 Other | | 0.09841 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 1035004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035004 -514.46232 -514.46232 -118.78962 37.906546 291.90104 -686.17646 -514.46232 0 1035100 -514.46348 -514.46348 1.004108 8.0785795 -8.7381569 3.6719016 -514.46348 0 1035200 -514.4635 -514.4635 -0.20646089 -0.31165178 0.071653476 -0.37938435 -514.4635 0 1035300 -514.4635 -514.4635 -0.23747019 -0.32659604 -0.14924412 -0.23657041 -514.4635 0 1035400 -514.4635 -514.4635 -0.082299097 -0.14401089 -0.10549015 0.0026037533 -514.4635 0 1035500 -514.4635 -514.4635 -0.0054579121 -0.0047598816 -0.0049548803 -0.0066589744 -514.4635 0 1035600 -514.4635 -514.4635 2.2737675e-05 1.2555778e-05 3.6955466e-05 1.870178e-05 -514.4635 0 1035700 -514.4635 -514.4635 2.9900022e-07 4.3663664e-06 2.5095091e-06 -5.9788748e-06 -514.4635 0 1035800 -514.4635 -514.4635 -1.734404e-08 -2.2890259e-08 -1.5027948e-08 -1.4113915e-08 -514.4635 0 1035802 -514.4635 -514.4635 -2.9580645e-08 -5.9301449e-08 1.7122254e-08 -4.656274e-08 -514.4635 0 Loop time of 1.84981 on 1 procs for 798 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 = -514.462322198 -514.463495242 -514.463495242 Force two-norm initial, final = 0.616832 6.20766e-11 Force max component initial, final = 0.542364 4.68695e-11 Final line search alpha, max atom move = 1 4.68695e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5931 | 1.5931 | 1.5931 | 0.0 | 86.12 Neigh | 0.071491 | 0.071491 | 0.071491 | 0.0 | 3.86 Comm | 0.05138 | 0.05138 | 0.05138 | 0.0 | 2.78 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.05 Other | | 0.1328 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 1035802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035802 -514.3594 -514.3594 316.22077 -205.50926 -202.97885 1357.1504 -514.3594 0 1035900 -514.36399 -514.36399 -1.538417 -12.141145 -5.1132772 12.639171 -514.36399 0 1036000 -514.36403 -514.36403 -22.01868 -6.2785453 -10.187457 -49.590037 -514.36403 0 1036100 -514.36404 -514.36404 2.5237129 2.7840396 2.8726939 1.9144054 -514.36404 0 1036200 -514.36404 -514.36404 0.030881276 0.53544899 -0.20918695 -0.23361821 -514.36404 0 1036300 -514.36404 -514.36404 0.12186775 -0.34487944 0.30551718 0.40496551 -514.36404 0 1036400 -514.36404 -514.36404 0.00046190653 -0.048458946 0.084374366 -0.034529701 -514.36404 0 1036500 -514.36404 -514.36404 -0.0086830099 -0.052697886 0.019194418 0.007454438 -514.36404 0 1036600 -514.36404 -514.36404 -3.3133514e-05 -0.00028538827 -0.00026125975 0.00044724748 -514.36404 0 1036690 -514.36404 -514.36404 -1.5013849e-07 -4.4096544e-07 1.0437638e-06 -1.0532139e-06 -514.36404 0 Loop time of 1.25584 on 1 procs for 888 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 = -514.359395897 -514.36403702 -514.36403702 Force two-norm initial, final = 1.1619 1.26195e-09 Force max component initial, final = 1.07261 8.32332e-10 Final line search alpha, max atom move = 1 8.32332e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0114 | 1.0114 | 1.0114 | 0.0 | 80.54 Neigh | 0.10533 | 0.10533 | 0.10533 | 0.0 | 8.39 Comm | 0.032803 | 0.032803 | 0.032803 | 0.0 | 2.61 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.07 Other | | 0.1052 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 Neighbor list builds = 224 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036690 -514.28722 -514.28722 313.55221 -47.386443 -152.44049 1140.4836 -514.28722 0 1036700 -514.29005 -514.29005 10.532369 29.394881 -5.2697707 7.4719967 -514.29005 0 1036800 -514.29053 -514.29053 -3.4752874 6.140587 -1.9636168 -14.602833 -514.29053 0 1036900 -514.29054 -514.29054 0.5666596 -1.9004214 -0.57662198 4.1770222 -514.29054 0 1037000 -514.29054 -514.29054 -0.013136223 2.1041501 1.335861 -3.4794197 -514.29054 0 1037100 -514.29054 -514.29054 1.5952183 1.6142568 0.53970624 2.6316919 -514.29054 0 1037200 -514.29054 -514.29054 0.31230103 1.0295981 -0.36625558 0.27356056 -514.29054 0 1037300 -514.29054 -514.29054 0.26095096 0.34595557 0.49811497 -0.061217661 -514.29054 0 1037400 -514.29054 -514.29054 0.30514165 0.25584335 0.29388451 0.36569709 -514.29054 0 1037500 -514.29054 -514.29054 -1.7594639e-05 -2.7020282e-05 -6.4746212e-06 -1.9289012e-05 -514.29054 0 1037526 -514.29054 -514.29054 -2.9537162e-05 -0.00020861755 -0.00025295514 0.0003729612 -514.29054 0 Loop time of 1.38716 on 1 procs for 836 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 = -514.287224409 -514.29054342 -514.29054342 Force two-norm initial, final = 0.96539 3.9809e-07 Force max component initial, final = 0.901569 2.94823e-07 Final line search alpha, max atom move = 1 2.94823e-07 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.131 | 1.131 | 1.131 | 0.0 | 81.53 Neigh | 0.10012 | 0.10012 | 0.10012 | 0.0 | 7.22 Comm | 0.038557 | 0.038557 | 0.038557 | 0.0 | 2.78 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.07 Other | | 0.1164 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 144 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037526 -514.24042 -514.24042 187.64014 -86.383922 -136.81813 786.12248 -514.24042 0 1037600 -514.242 -514.242 1.4228288 -9.0653918 -16.516692 29.85057 -514.242 0 1037700 -514.242 -514.242 -1.368212 -2.7957749 -0.060987272 -1.2478739 -514.242 0 1037800 -514.242 -514.242 -0.59233514 -1.5985974 0.25595304 -0.43436107 -514.242 0 1037900 -514.242 -514.242 -0.02588836 -0.17171047 0.052409592 0.0416358 -514.242 0 1038000 -514.242 -514.242 0.01851036 0.043969724 -0.035162576 0.046723932 -514.242 0 1038100 -514.242 -514.242 -0.12883556 -0.025636766 -0.19579224 -0.16507768 -514.242 0 1038138 -514.242 -514.242 0.0020622143 0.024019142 -0.027521234 0.009688735 -514.242 0 Loop time of 0.90144 on 1 procs for 612 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 = -514.240416298 -514.242000473 -514.242000473 Force two-norm initial, final = 0.672662 4.56883e-05 Force max component initial, final = 0.621575 2.17642e-05 Final line search alpha, max atom move = 1 2.17642e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79159 | 0.79159 | 0.79159 | 0.0 | 87.81 Neigh | 0.013527 | 0.013527 | 0.013527 | 0.0 | 1.50 Comm | 0.019882 | 0.019882 | 0.019882 | 0.0 | 2.21 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.08 Other | | 0.07562 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 1038138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038138 -514.21361 -514.21361 61.119245 -154.26828 -107.4428 445.06882 -514.21361 0 1038200 -514.21407 -514.21407 -1.0035426 -0.57776955 1.7129455 -4.1458039 -514.21407 0 1038300 -514.21409 -514.21409 1.3537597 3.8618109 -2.2535829 2.4530511 -514.21409 0 1038400 -514.21409 -514.21409 2.0140007 1.8051051 3.2621921 0.97470486 -514.21409 0 1038500 -514.21409 -514.21409 -0.0087887131 0.0070342446 -0.030871401 -0.0025289823 -514.21409 0 1038544 -514.21409 -514.21409 -0.0020196885 0.018814372 -0.013833281 -0.011040156 -514.21409 0 Loop time of 0.946051 on 1 procs for 406 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.213607045 -514.214086613 -514.214086613 Force two-norm initial, final = 0.400978 2.08249e-05 Force max component initial, final = 0.351953 1.48793e-05 Final line search alpha, max atom move = 1 1.48793e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78999 | 0.78999 | 0.78999 | 0.0 | 83.50 Neigh | 0.051734 | 0.051734 | 0.051734 | 0.0 | 5.47 Comm | 0.021948 | 0.021948 | 0.021948 | 0.0 | 2.32 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.05 Other | | 0.08183 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 1038544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038544 -514.20401 -514.20401 47.836358 -62.832653 -26.248669 232.5904 -514.20401 0 1038600 -514.20412 -514.20412 -1.2954253 -3.6683591 0.0064082436 -0.22432498 -514.20412 0 1038700 -514.20412 -514.20412 0.25666088 0.6542989 0.39200205 -0.27631832 -514.20412 0 1038800 -514.20412 -514.20412 0.26360372 0.67943022 0.29635871 -0.18497777 -514.20412 0 1038900 -514.20412 -514.20412 -0.10539988 -2.6353005 0.70772754 1.6113733 -514.20412 0 1039000 -514.20412 -514.20412 -0.0016453208 -0.013836377 0.0051520219 0.0037483932 -514.20412 0 1039100 -514.20412 -514.20412 6.2118781e-05 -0.0010899009 0.00056399571 0.00071226149 -514.20412 0 1039200 -514.20412 -514.20412 9.9867731e-06 3.7207677e-06 -2.715198e-06 2.8954749e-05 -514.20412 0 1039300 -514.20412 -514.20412 -1.6890602e-07 -1.0183935e-06 -1.4819656e-08 5.2649505e-07 -514.20412 0 1039393 -514.20412 -514.20412 2.0171689e-08 1.9545064e-08 1.4390898e-08 2.6579105e-08 -514.20412 0 Loop time of 1.84926 on 1 procs for 849 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 = -514.204011378 -514.204121463 -514.204121463 Force two-norm initial, final = 0.199259 3.18416e-11 Force max component initial, final = 0.183937 2.10187e-11 Final line search alpha, max atom move = 1 2.10187e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5609 | 1.5609 | 1.5609 | 0.0 | 84.41 Neigh | 0.010285 | 0.010285 | 0.010285 | 0.0 | 0.56 Comm | 0.081953 | 0.081953 | 0.081953 | 0.0 | 4.43 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.05 Other | | 0.1951 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 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 : 1039393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039393 -514.21154 -514.21154 70.221948 102.47193 69.848856 38.345061 -514.21154 0 1039400 -514.21158 -514.21158 -12.346644 -14.576361 -3.127255 -19.336315 -514.21158 0 1039500 -514.21159 -514.21159 0.49842787 1.8940606 -0.58872526 0.18994827 -514.21159 0 1039545 -514.21159 -514.21159 -0.053010194 -0.015323546 -0.07715019 -0.066556845 -514.21159 0 Loop time of 0.319113 on 1 procs for 152 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 = -514.211537109 -514.211586029 -514.211586029 Force two-norm initial, final = 0.110817 8.63097e-05 Force max component initial, final = 0.0810389 6.10151e-05 Final line search alpha, max atom move = 1 6.10151e-05 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29562 | 0.29562 | 0.29562 | 0.0 | 92.64 Neigh | 0.0050011 | 0.0050011 | 0.0050011 | 0.0 | 1.57 Comm | 0.004463 | 0.004463 | 0.004463 | 0.0 | 1.40 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.05 Other | | 0.01384 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 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 : 1039545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039545 -514.23736 -514.23736 19.043925 171.81413 135.05948 -249.74184 -514.23736 0 1039600 -514.23768 -514.23768 -15.323312 1.1207675 -10.071693 -37.019011 -514.23768 0 1039700 -514.23769 -514.23769 -7.2562847 -9.1017148 -12.13555 -0.53158915 -514.23769 0 1039800 -514.2377 -514.2377 -3.2283807 -0.9771386 0.58193801 -9.2899415 -514.2377 0 1039900 -514.2377 -514.2377 0.050886863 0.017230706 0.69877834 -0.56334845 -514.2377 0 1040000 -514.2377 -514.2377 -0.29818546 -0.10974596 -0.4117075 -0.37310292 -514.2377 0 1040100 -514.2377 -514.2377 -0.073180912 -0.10599729 -0.057125965 -0.056419478 -514.2377 0 1040147 -514.2377 -514.2377 0.0024358643 -0.00059266377 0.0082348809 -0.00033462429 -514.2377 0 Loop time of 1.26316 on 1 procs for 602 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.237355291 -514.237698485 -514.237698485 Force two-norm initial, final = 0.282216 7.078e-06 Force max component initial, final = 0.197513 6.51249e-06 Final line search alpha, max atom move = 1 6.51249e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0553 | 1.0553 | 1.0553 | 0.0 | 83.54 Neigh | 0.096431 | 0.096431 | 0.096431 | 0.0 | 7.63 Comm | 0.020523 | 0.020523 | 0.020523 | 0.0 | 1.62 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.05 Other | | 0.09017 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 1040147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040147 -514.28391 -514.28391 -133.63316 95.555634 144.32764 -640.78275 -514.28391 0 1040200 -514.28529 -514.28529 -4.330659 -39.546525 13.250561 13.303987 -514.28529 0 1040300 -514.28534 -514.28534 5.3498742 3.3822027 0.20969681 12.457723 -514.28534 0 1040400 -514.28534 -514.28534 -6.6895846 -1.9439946 -4.8249056 -13.299854 -514.28534 0 1040500 -514.28534 -514.28534 7.1354676 3.7987841 11.511537 6.0960823 -514.28534 0 1040600 -514.28535 -514.28535 0.051744406 0.069005097 -0.035638498 0.12186662 -514.28535 0 1040700 -514.28535 -514.28535 0.03133437 -0.02253024 0.084093688 0.032439661 -514.28535 0 1040730 -514.28535 -514.28535 0.002820623 0.0077155352 0.00067017158 7.6162158e-05 -514.28535 0 Loop time of 0.722624 on 1 procs for 583 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 = -514.283913505 -514.285347344 -514.285347344 Force two-norm initial, final = 0.56093 7.69555e-06 Force max component initial, final = 0.50677 6.10117e-06 Final line search alpha, max atom move = 1 6.10117e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58528 | 0.58528 | 0.58528 | 0.0 | 80.99 Neigh | 0.055926 | 0.055926 | 0.055926 | 0.0 | 7.74 Comm | 0.021483 | 0.021483 | 0.021483 | 0.0 | 2.97 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.08 Other | | 0.05922 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 108 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 : 1040730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040730 -514.3552 -514.3552 -303.32512 13.769471 136.42603 -1060.1709 -514.3552 0 1040800 -514.35837 -514.35837 -26.283047 -17.832866 -53.760647 -7.2556291 -514.35837 0 1040900 -514.35843 -514.35843 -0.83339019 -4.5261773 -4.2272392 6.253246 -514.35843 0 1041000 -514.35843 -514.35843 -6.8405088 -3.5305782 -0.46848818 -16.52246 -514.35843 0 1041100 -514.35843 -514.35843 -2.3913187 2.872784 -15.275746 5.2290064 -514.35843 0 1041200 -514.35843 -514.35843 -0.57790425 0.11373744 -0.5345341 -1.3129161 -514.35843 0 1041300 -514.35843 -514.35843 -0.20996011 -0.48062657 0.30522752 -0.45448127 -514.35843 0 1041400 -514.35843 -514.35843 0.25015665 0.072743683 0.44877134 0.22895494 -514.35843 0 1041500 -514.35843 -514.35843 -0.04425407 -0.043311567 -0.039860213 -0.049590429 -514.35843 0 1041600 -514.35843 -514.35843 -9.0426316e-05 -0.00035195403 -9.8759655e-05 0.00017943473 -514.35843 0 1041700 -514.35843 -514.35843 -9.9800029e-06 -1.0707135e-05 -1.5127148e-05 -4.1057254e-06 -514.35843 0 1041800 -514.35843 -514.35843 2.9190105e-08 1.5894536e-07 3.237975e-08 -1.037548e-07 -514.35843 0 1041834 -514.35843 -514.35843 -1.9080704e-08 -3.901899e-08 2.1011277e-08 -3.9234398e-08 -514.35843 0 Loop time of 1.82199 on 1 procs for 1104 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 = -514.355196045 -514.358434879 -514.358434879 Force two-norm initial, final = 0.895199 7.55242e-11 Force max component initial, final = 0.838347 3.10258e-11 Final line search alpha, max atom move = 1 3.10258e-11 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5636 | 1.5636 | 1.5636 | 0.0 | 85.82 Neigh | 0.065579 | 0.065579 | 0.065579 | 0.0 | 3.60 Comm | 0.036805 | 0.036805 | 0.036805 | 0.0 | 2.02 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.06 Other | | 0.1547 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 1041834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041834 -514.45309 -514.45309 -344.29133 130.38954 173.17886 -1336.4424 -514.45309 0 1041900 -514.4577 -514.4577 18.271223 -23.728899 56.402453 22.140114 -514.4577 0 1042000 -514.45781 -514.45781 1.7702803 0.053713309 3.4124042 1.8447234 -514.45781 0 1042100 -514.45782 -514.45782 0.24397352 0.39986101 0.84816356 -0.51610401 -514.45782 0 1042200 -514.45782 -514.45782 0.047746764 0.012667435 0.069106289 0.061466567 -514.45782 0 1042300 -514.45782 -514.45782 -0.0013339727 0.0011691457 0.001654902 -0.0068259658 -514.45782 0 1042377 -514.45782 -514.45782 0.00062895298 0.0054776938 0.00021078016 -0.003801615 -514.45782 0 Loop time of 1.04617 on 1 procs for 543 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 = -514.453092851 -514.457815764 -514.457815764 Force two-norm initial, final = 1.1283 5.31493e-06 Force max component initial, final = 1.05657 4.32932e-06 Final line search alpha, max atom move = 1 4.32932e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81699 | 0.81699 | 0.81699 | 0.0 | 78.09 Neigh | 0.089145 | 0.089145 | 0.089145 | 0.0 | 8.52 Comm | 0.031763 | 0.031763 | 0.031763 | 0.0 | 3.04 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.06 Other | | 0.1076 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 1042377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042377 -514.57394 -514.57394 -242.90022 440.19478 250.37155 -1419.267 -514.57394 0 1042400 -514.57872 -514.57872 -39.598982 19.432213 -62.438506 -75.790651 -514.57872 0 1042500 -514.57927 -514.57927 -51.910287 -32.072202 0.27040589 -123.92906 -514.57927 0 1042600 -514.57928 -514.57928 -0.48075015 -0.66531302 0.65436426 -1.4313017 -514.57928 0 1042700 -514.57928 -514.57928 -0.18738431 -0.25673049 -0.11346937 -0.19195308 -514.57928 0 1042800 -514.57928 -514.57928 -0.019519345 -0.04243215 0.045981736 -0.06210762 -514.57928 0 1042900 -514.57928 -514.57928 -0.0013741791 -0.0014481248 -0.001454584 -0.0012198285 -514.57928 0 1042925 -514.57928 -514.57928 -0.0017187601 -0.00068241553 -0.0031037737 -0.001370091 -514.57928 0 Loop time of 0.907569 on 1 procs for 548 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 = -514.573935715 -514.579278474 -514.579278474 Force two-norm initial, final = 1.25158 2.77662e-06 Force max component initial, final = 1.12176 2.45263e-06 Final line search alpha, max atom move = 1 2.45263e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7436 | 0.7436 | 0.7436 | 0.0 | 81.93 Neigh | 0.047399 | 0.047399 | 0.047399 | 0.0 | 5.22 Comm | 0.019816 | 0.019816 | 0.019816 | 0.0 | 2.18 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.06 Other | | 0.09605 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 1042925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042925 -514.71104 -514.71104 -162.18375 722.35142 292.2882 -1501.1909 -514.71104 0 1043000 -514.71706 -514.71706 -20.171416 -20.795027 -10.889566 -28.829655 -514.71706 0 1043100 -514.71713 -514.71713 3.0003277 3.268539 2.7515438 2.9809003 -514.71713 0 1043200 -514.71713 -514.71713 1.1853388 1.206391 1.3174165 1.032209 -514.71713 0 1043300 -514.71713 -514.71713 0.0047080468 0.027279557 0.043521377 -0.056676794 -514.71713 0 1043337 -514.71713 -514.71713 -0.0022183622 -0.010017391 -0.001314453 0.0046767576 -514.71713 0 Loop time of 0.618115 on 1 procs for 412 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 = -514.711042751 -514.7171334 -514.7171334 Force two-norm initial, final = 1.39773 2.27615e-05 Force max component initial, final = 1.18629 7.91296e-06 Final line search alpha, max atom move = 1 7.91296e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49763 | 0.49763 | 0.49763 | 0.0 | 80.51 Neigh | 0.069751 | 0.069751 | 0.069751 | 0.0 | 11.28 Comm | 0.014828 | 0.014828 | 0.014828 | 0.0 | 2.40 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.06 Other | | 0.03544 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 120 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 : 1043337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043337 -514.85958 -514.85958 -215.5983 782.12924 247.54949 -1676.4736 -514.85958 0 1043400 -514.86692 -514.86692 -65.850467 -90.034031 -38.486669 -69.0307 -514.86692 0 1043500 -514.86719 -514.86719 21.287405 7.4387688 -7.4299192 63.853366 -514.86719 0 1043600 -514.86723 -514.86723 14.476254 1.9049551 3.9538231 37.569984 -514.86723 0 1043700 -514.86725 -514.86725 4.159922 6.2615897 0.11007868 6.1080977 -514.86725 0 1043800 -514.86725 -514.86725 0.5239809 -0.13908457 -0.68402399 2.3950513 -514.86725 0 1043900 -514.86725 -514.86725 0.66237241 0.40556004 0.44132291 1.1402343 -514.86725 0 1044000 -514.86725 -514.86725 0.033706079 0.13084375 -0.012449587 -0.017275921 -514.86725 0 1044100 -514.86725 -514.86725 0.0013979418 0.0027414536 0.00039812683 0.001054245 -514.86725 0 1044200 -514.86725 -514.86725 -1.6564082e-05 -1.2114748e-05 -1.561515e-05 -2.1962348e-05 -514.86725 0 1044300 -514.86725 -514.86725 2.467133e-09 -7.6318384e-10 -1.5885728e-09 9.7531556e-09 -514.86725 0 1044322 -514.86725 -514.86725 1.2173028e-08 2.0949979e-08 7.2405536e-09 8.3285517e-09 -514.86725 0 Loop time of 1.6126 on 1 procs for 985 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 = -514.859583127 -514.867251721 -514.867251721 Force two-norm initial, final = 1.54183 2.14195e-11 Force max component initial, final = 1.32464 1.65454e-11 Final line search alpha, max atom move = 1 1.65454e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2104 | 1.2104 | 1.2104 | 0.0 | 75.06 Neigh | 0.24273 | 0.24273 | 0.24273 | 0.0 | 15.05 Comm | 0.044189 | 0.044189 | 0.044189 | 0.0 | 2.74 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.02 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.06 Other | | 0.114 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 502 Dangerous builds = 436 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044322 -515.01537 -515.01537 -381.02864 616.89708 132.16331 -1892.1463 -515.01537 0 1044400 -515.025 -515.025 -9.6795873 -10.980903 12.896767 -30.954625 -515.025 0 1044500 -515.02504 -515.02504 -0.058944258 0.46883754 0.24221464 -0.88788495 -515.02504 0 1044600 -515.02504 -515.02504 -0.37412621 -0.87568783 1.0962558 -1.3429466 -515.02504 0 1044700 -515.02504 -515.02504 0.016582249 0.033045281 -0.017419933 0.0341214 -515.02504 0 1044800 -515.02504 -515.02504 -0.14231998 -0.034091412 -0.28050637 -0.11236215 -515.02504 0 1044900 -515.02504 -515.02504 -0.01300408 -0.00094082871 -0.035314039 -0.0027573736 -515.02504 0 1045000 -515.02504 -515.02504 -0.0017186348 -0.0003369994 -0.004481966 -0.00033693894 -515.02504 0 1045100 -515.02504 -515.02504 3.9926883e-08 -5.5324352e-07 4.3867216e-07 2.3435201e-07 -515.02504 0 1045182 -515.02504 -515.02504 4.0418719e-09 8.630372e-09 3.8456832e-09 -3.5043937e-10 -515.02504 0 Loop time of 1.60361 on 1 procs for 860 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 = -515.01536692 -515.025043206 -515.025043206 Force two-norm initial, final = 1.65248 9.76104e-12 Force max component initial, final = 1.49482 6.81432e-12 Final line search alpha, max atom move = 1 6.81432e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.372 | 1.372 | 1.372 | 0.0 | 85.56 Neigh | 0.065947 | 0.065947 | 0.065947 | 0.0 | 4.11 Comm | 0.041204 | 0.041204 | 0.041204 | 0.0 | 2.57 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.05 Other | | 0.1235 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 1045182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045182 -515.17293 -515.17293 -545.33112 346.35432 45.744094 -2028.0918 -515.17293 0 1045200 -515.18252 -515.18252 -30.335009 -73.281455 -67.832821 50.10925 -515.18252 0 1045300 -515.18374 -515.18374 -4.7438766 2.2430795 -6.7342625 -9.7404467 -515.18374 0 1045400 -515.18375 -515.18375 -0.68423572 0.92811571 -0.92354058 -2.0572823 -515.18375 0 1045500 -515.18375 -515.18375 -0.50358283 -0.15270142 -0.95931229 -0.39873477 -515.18375 0 1045600 -515.18375 -515.18375 -0.0081663175 -0.53218733 1.0509572 -0.54326884 -515.18375 0 1045700 -515.18375 -515.18375 0.00068041432 0.0017903039 0.0047481902 -0.0044972512 -515.18375 0 1045800 -515.18375 -515.18375 0.00044934794 0.0044057589 -0.0071538257 0.0040961106 -515.18375 0 1045900 -515.18375 -515.18375 2.9378932e-07 2.1766045e-06 3.491711e-07 -1.6444076e-06 -515.18375 0 1046000 -515.18375 -515.18375 -4.2858907e-09 1.7001684e-07 1.5313986e-07 -3.3601438e-07 -515.18375 0 1046051 -515.18375 -515.18375 5.7816064e-09 2.6454237e-09 9.8354174e-09 4.8639779e-09 -515.18375 0 Loop time of 1.17305 on 1 procs for 869 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 = -515.172928424 -515.183754516 -515.183754516 Force two-norm initial, final = 1.70767 1.39353e-11 Force max component initial, final = 1.60185 7.76627e-12 Final line search alpha, max atom move = 1 7.76627e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99194 | 0.99194 | 0.99194 | 0.0 | 84.56 Neigh | 0.065871 | 0.065871 | 0.065871 | 0.0 | 5.62 Comm | 0.033432 | 0.033432 | 0.033432 | 0.0 | 2.85 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.07 Other | | 0.0808 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 1046051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046051 -515.3237 -515.3237 -670.79183 33.626328 -11.917931 -2034.0839 -515.3237 0 1046100 -515.33414 -515.33414 88.120602 142.72235 90.399191 31.240264 -515.33414 0 1046200 -515.33444 -515.33444 26.613225 6.5018066 1.8847217 71.453148 -515.33444 0 1046300 -515.33452 -515.33452 14.305848 3.2061092 3.4174438 36.293991 -515.33452 0 1046400 -515.33454 -515.33454 8.1828119 2.3787112 1.4408777 20.728847 -515.33454 0 1046500 -515.33454 -515.33454 0.32255473 -0.39802286 -2.093659 3.4593461 -515.33454 0 1046600 -515.33454 -515.33454 0.2128786 0.26069652 0.23051824 0.14742104 -515.33454 0 1046700 -515.33454 -515.33454 0.052839565 0.12812964 0.090222626 -0.059833571 -515.33454 0 1046800 -515.33454 -515.33454 -0.0064396028 -0.0065444987 -0.0061839281 -0.0065903818 -515.33454 0 1046878 -515.33454 -515.33454 -4.9744993e-06 -2.8309388e-05 -3.2520417e-05 4.5906308e-05 -515.33454 0 Loop time of 1.3753 on 1 procs for 827 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 = -515.32369931 -515.334541247 -515.334541247 Force two-norm initial, final = 1.6894 5.03643e-08 Force max component initial, final = 1.60609 3.6253e-08 Final line search alpha, max atom move = 1 3.6253e-08 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94559 | 0.94559 | 0.94559 | 0.0 | 68.76 Neigh | 0.27356 | 0.27356 | 0.27356 | 0.0 | 19.89 Comm | 0.059546 | 0.059546 | 0.059546 | 0.0 | 4.33 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.06 Other | | 0.09554 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 548 Dangerous builds = 493 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046878 -515.45788 -515.45788 -738.94329 -241.87541 -62.687369 -1912.2671 -515.45788 0 1046900 -515.46702 -515.46702 47.648911 107.80533 -68.779432 103.92083 -515.46702 0 1047000 -515.4677 -515.4677 42.601485 97.132907 88.895722 -58.224174 -515.4677 0 1047100 -515.46784 -515.46784 13.51484 20.661561 22.174084 -2.291125 -515.46784 0 1047200 -515.46785 -515.46785 6.6952511 10.46191 10.764613 -1.14077 -515.46785 0 1047300 -515.46786 -515.46786 1.6040822 2.3861523 1.8138599 0.61223436 -515.46786 0 1047400 -515.46786 -515.46786 -0.15265013 -0.0033593881 0.31247673 -0.76706772 -515.46786 0 1047500 -515.46786 -515.46786 -0.018717783 -0.028069059 -0.022061815 -0.0060224736 -515.46786 0 1047565 -515.46786 -515.46786 0.0059266263 -0.0021689856 0.0029797591 0.016969106 -515.46786 0 Loop time of 1.53395 on 1 procs for 687 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 = -515.457876237 -515.467860294 -515.467860294 Force two-norm initial, final = 1.60255 1.4044e-05 Force max component initial, final = 1.50938 1.33952e-05 Final line search alpha, max atom move = 1 1.33952e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0202 | 1.0202 | 1.0202 | 0.0 | 66.51 Neigh | 0.35606 | 0.35606 | 0.35606 | 0.0 | 23.21 Comm | 0.049714 | 0.049714 | 0.049714 | 0.0 | 3.24 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.05 Other | | 0.1071 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 484 Dangerous builds = 419 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047565 -515.56548 -515.56548 -681.58557 -429.54911 -61.349629 -1553.858 -515.56548 0 1047600 -515.57217 -515.57217 -21.718097 -21.023178 -40.592595 -3.5385198 -515.57217 0 1047700 -515.57242 -515.57242 -3.5685108 -5.7881641 8.7123757 -13.629744 -515.57242 0 1047800 -515.57243 -515.57243 2.4793646 15.140923 1.3680307 -9.0708598 -515.57243 0 1047900 -515.57243 -515.57243 -0.40970798 -0.1884479 -0.64300823 -0.3976678 -515.57243 0 1048000 -515.57243 -515.57243 -2.3421817e-05 0.00099214237 -0.0010831119 2.0704106e-05 -515.57243 0 1048001 -515.57243 -515.57243 0.00022060317 0.00022086882 0.00021908904 0.00022185166 -515.57243 0 Loop time of 0.477511 on 1 procs for 436 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 = -515.565481106 -515.572431828 -515.572431828 Force two-norm initial, final = 1.34155 3.31053e-07 Force max component initial, final = 1.22602 1.7505e-07 Final line search alpha, max atom move = 1 1.7505e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39261 | 0.39261 | 0.39261 | 0.0 | 82.22 Neigh | 0.031953 | 0.031953 | 0.031953 | 0.0 | 6.69 Comm | 0.014114 | 0.014114 | 0.014114 | 0.0 | 2.96 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.08 Other | | 0.03835 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 1048001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048001 -515.63023 -515.63023 -384.35968 -441.13127 46.147706 -758.09547 -515.63023 0 1048100 -515.63285 -515.63285 7.6829733 7.473199 11.542931 4.0327905 -515.63285 0 1048200 -515.63287 -515.63287 -0.88048537 -0.35382199 -1.4571649 -0.83046927 -515.63287 0 1048300 -515.63287 -515.63287 0.8930551 -1.0197663 1.7917836 1.907148 -515.63287 0 1048400 -515.63287 -515.63287 0.088560803 0.12234372 -0.18587318 0.32921187 -515.63287 0 1048500 -515.63287 -515.63287 0.00011646899 0.00030724806 9.9192581e-05 -5.7033656e-05 -515.63287 0 1048600 -515.63287 -515.63287 5.5405299e-06 7.2440632e-06 1.6076393e-05 -6.6988662e-06 -515.63287 0 1048700 -515.63287 -515.63287 1.8613172e-06 9.2372826e-07 2.7103067e-06 1.9499166e-06 -515.63287 0 1048751 -515.63287 -515.63287 4.3795955e-09 1.6923168e-08 1.7195316e-09 -5.5039134e-09 -515.63287 0 Loop time of 0.818015 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 = -515.630230609 -515.632873429 -515.632873429 Force two-norm initial, final = 0.743811 5.24907e-11 Force max component initial, final = 0.597959 1.33475e-11 Final line search alpha, max atom move = 1 1.33475e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69835 | 0.69835 | 0.69835 | 0.0 | 85.37 Neigh | 0.026529 | 0.026529 | 0.026529 | 0.0 | 3.24 Comm | 0.022814 | 0.022814 | 0.022814 | 0.0 | 2.79 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.09 Other | | 0.06946 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 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 : 1048751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048751 -515.63901 -515.63901 67.433269 -353.90752 229.36002 326.84731 -515.63901 0 1048800 -515.64009 -515.64009 1.5385466 -6.2749447 6.2380674 4.6525172 -515.64009 0 1048900 -515.64012 -515.64012 0.52536235 -1.0095334 4.5481923 -1.9625719 -515.64012 0 1049000 -515.64013 -515.64013 2.7109055 3.7502656 2.7185001 1.6639508 -515.64013 0 1049100 -515.64013 -515.64013 0.031555237 0.012206259 -0.0028757207 0.085335173 -515.64013 0 1049200 -515.64013 -515.64013 0.00097683847 0.0010407869 0.00073217784 0.0011575507 -515.64013 0 1049300 -515.64013 -515.64013 1.1587699e-06 2.7456607e-07 1.0295889e-07 3.0987848e-06 -515.64013 0 1049400 -515.64013 -515.64013 8.2093446e-08 1.2943068e-07 1.8576784e-07 -6.8918184e-08 -515.64013 0 1049430 -515.64013 -515.64013 -6.211306e-09 -1.1994569e-08 7.9127435e-09 -1.4552092e-08 -515.64013 0 Loop time of 0.866018 on 1 procs for 679 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 = -515.63901245 -515.640126224 -515.640126224 Force two-norm initial, final = 0.455511 2.87179e-11 Force max component initial, final = 0.279103 1.14755e-11 Final line search alpha, max atom move = 1 1.14755e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74515 | 0.74515 | 0.74515 | 0.0 | 86.04 Neigh | 0.041779 | 0.041779 | 0.041779 | 0.0 | 4.82 Comm | 0.019367 | 0.019367 | 0.019367 | 0.0 | 2.24 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.07 Other | | 0.05894 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 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 : 1049430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049430 -515.59917 -515.59917 339.39809 -393.6105 385.07118 1026.7336 -515.59917 0 1049500 -515.60169 -515.60169 -1.5408536 0.69750222 -1.8811435 -3.4389194 -515.60169 0 1049600 -515.6017 -515.6017 -1.9793513 -2.3063743 -0.74195358 -2.8897259 -515.6017 0 1049700 -515.6017 -515.6017 -0.76201989 -0.91686488 -0.49030553 -0.87888926 -515.6017 0 1049800 -515.6017 -515.6017 -0.60561527 0.52572258 -1.706988 -0.63558037 -515.6017 0 1049900 -515.6017 -515.6017 -0.23963299 -0.25509101 -0.36546463 -0.098343327 -515.6017 0 1050000 -515.6017 -515.6017 -0.36681011 -0.36560204 0.14090806 -0.87573635 -515.6017 0 1050100 -515.6017 -515.6017 -0.045328124 -0.064985242 -0.027951724 -0.043047406 -515.6017 0 1050200 -515.6017 -515.6017 0.003614565 0.030385328 -0.010885863 -0.0086557698 -515.6017 0 1050261 -515.6017 -515.6017 -0.00067877323 -0.001050256 0.0063883699 -0.0073744335 -515.6017 0 Loop time of 1.60442 on 1 procs for 831 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 = -515.599173036 -515.601704528 -515.601704528 Force two-norm initial, final = 0.957718 8.36559e-06 Force max component initial, final = 0.809733 5.81527e-06 Final line search alpha, max atom move = 1 5.81527e-06 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4394 | 1.4394 | 1.4394 | 0.0 | 89.72 Neigh | 0.030922 | 0.030922 | 0.030922 | 0.0 | 1.93 Comm | 0.033602 | 0.033602 | 0.033602 | 0.0 | 2.09 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.05 Other | | 0.09948 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20142 ave 20142 max 20142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20142 Ave neighs/atom = 173.638 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 : 1050261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050261 -515.52792 -515.52792 392.32648 -542.95441 481.38103 1238.5528 -515.52792 0 1050300 -515.53146 -515.53146 -25.992778 -33.884986 -8.3318624 -35.761486 -515.53146 0 1050400 -515.53158 -515.53158 0.94872124 2.4583438 1.2725639 -0.88474399 -515.53158 0 1050500 -515.53158 -515.53158 0.0092905281 0.025186369 0.017327791 -0.014642576 -515.53158 0 1050600 -515.53158 -515.53158 0.0050895492 0.0041621976 0.0024330337 0.0086734163 -515.53158 0 1050653 -515.53158 -515.53158 0.00027238385 0.0016998921 -0.0012587787 0.00037603814 -515.53158 0 Loop time of 0.40053 on 1 procs for 392 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 = -515.527917599 -515.531576527 -515.531576527 Force two-norm initial, final = 1.1809 1.69986e-06 Force max component initial, final = 0.976915 1.34143e-06 Final line search alpha, max atom move = 1 1.34143e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32908 | 0.32908 | 0.32908 | 0.0 | 82.16 Neigh | 0.027858 | 0.027858 | 0.027858 | 0.0 | 6.96 Comm | 0.011727 | 0.011727 | 0.011727 | 0.0 | 2.93 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.09 Other | | 0.03142 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 Neighbor list builds = 60 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 : 1050653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050653 -515.43815 -515.43815 379.1981 -639.08953 521.88357 1254.8003 -515.43815 0 1050700 -515.44199 -515.44199 0.60592179 -61.168722 90.556587 -27.5701 -515.44199 0 1050800 -515.44205 -515.44205 2.0513687 2.8975576 5.9190876 -2.662539 -515.44205 0 1050900 -515.44206 -515.44206 -0.64894261 1.323623 0.30759061 -3.5780414 -515.44206 0 1051000 -515.44206 -515.44206 -0.26773652 -0.76370669 -0.61011914 0.57061625 -515.44206 0 1051100 -515.44206 -515.44206 0.043299651 -0.0017708704 0.043423125 0.088246698 -515.44206 0 1051200 -515.44206 -515.44206 -0.011915969 0.016714148 -0.0053591576 -0.047102897 -515.44206 0 1051300 -515.44206 -515.44206 -0.00013960065 -0.0046805803 -0.0021733327 0.006435111 -515.44206 0 1051400 -515.44206 -515.44206 0.0001346351 -0.00025126831 0.0005305791 0.00012459451 -515.44206 0 1051477 -515.44206 -515.44206 3.9790073e-08 9.7413381e-08 8.0341171e-08 -5.8384334e-08 -515.44206 0 Loop time of 1.05324 on 1 procs for 824 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 = -515.438153918 -515.44205792 -515.44205792 Force two-norm initial, final = 1.23637 1.24217e-10 Force max component initial, final = 0.989882 7.68845e-11 Final line search alpha, max atom move = 1 7.68845e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91689 | 0.91689 | 0.91689 | 0.0 | 87.05 Neigh | 0.027717 | 0.027717 | 0.027717 | 0.0 | 2.63 Comm | 0.023877 | 0.023877 | 0.023877 | 0.0 | 2.27 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.07 Other | | 0.08383 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1051477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051477 -515.34037 -515.34037 333.02416 -651.29683 481.60501 1168.7643 -515.34037 0 1051500 -515.34378 -515.34378 -54.396852 -5.0336691 -83.525349 -74.631539 -515.34378 0 1051600 -515.34397 -515.34397 -1.8133446 -0.70812819 1.3665783 -6.098484 -515.34397 0 1051700 -515.34397 -515.34397 1.2682243 3.0504101 -0.048833441 0.80309635 -515.34397 0 1051800 -515.34397 -515.34397 0.0039636632 0.021044933 0.0004076105 -0.0095615536 -515.34397 0 1051900 -515.34397 -515.34397 5.7727163e-05 7.2749732e-05 3.4787717e-05 6.5644039e-05 -515.34397 0 1051921 -515.34397 -515.34397 -0.00034719807 -0.00026547024 -0.00040187497 -0.00037424901 -515.34397 0 Loop time of 0.533778 on 1 procs for 444 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 = -515.340368351 -515.34397235 -515.34397235 Force two-norm initial, final = 1.17504 5.90357e-07 Force max component initial, final = 0.922148 3.17053e-07 Final line search alpha, max atom move = 1 3.17053e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43901 | 0.43901 | 0.43901 | 0.0 | 82.25 Neigh | 0.034797 | 0.034797 | 0.034797 | 0.0 | 6.52 Comm | 0.021234 | 0.021234 | 0.021234 | 0.0 | 3.98 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.07 Other | | 0.03823 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 Neighbor list builds = 74 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 : 1051921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051921 -515.24302 -515.24302 322.47328 -533.93291 401.59516 1099.7576 -515.24302 0 1052000 -515.24624 -515.24624 -5.2919104 -9.7169392 0.34853907 -6.5073311 -515.24624 0 1052100 -515.24626 -515.24626 0.23151145 -1.0246921 0.9261787 0.79304779 -515.24626 0 1052200 -515.24626 -515.24626 -0.11192446 0.44019033 0.39866387 -1.1746276 -515.24626 0 1052300 -515.24626 -515.24626 -0.0082241117 0.081751585 -0.049019059 -0.057404861 -515.24626 0 1052360 -515.24626 -515.24626 -0.027284281 -0.028488903 -0.01658423 -0.03677971 -515.24626 0 Loop time of 0.566911 on 1 procs for 439 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 = -515.243023219 -515.2462573 -515.2462573 Force two-norm initial, final = 1.06908 3.97539e-05 Force max component initial, final = 0.867815 2.90202e-05 Final line search alpha, max atom move = 1 2.90202e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48228 | 0.48228 | 0.48228 | 0.0 | 85.07 Neigh | 0.025649 | 0.025649 | 0.025649 | 0.0 | 4.52 Comm | 0.012963 | 0.012963 | 0.012963 | 0.0 | 2.29 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.07 Other | | 0.04555 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 1052360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052360 -515.15424 -515.15424 367.31859 -295.38042 320.32416 1077.012 -515.15424 0 1052400 -515.15705 -515.15705 40.165514 15.987661 64.100477 40.408403 -515.15705 0 1052500 -515.1571 -515.1571 1.5911028 5.0073056 -2.8148515 2.5808543 -515.1571 0 1052600 -515.1571 -515.1571 0.058975321 -0.24186667 -0.12901003 0.54780267 -515.1571 0 1052700 -515.1571 -515.1571 0.50335112 0.24382187 0.15403599 1.1121955 -515.1571 0 1052800 -515.1571 -515.1571 0.000252459 0.00051853741 -0.00014711327 0.00038595285 -515.1571 0 1052900 -515.1571 -515.1571 0.0001195954 3.3183284e-06 5.0970077e-05 0.00030449779 -515.1571 0 1053000 -515.1571 -515.1571 2.8799447e-08 -1.1388722e-07 -3.2651055e-08 2.3293662e-07 -515.1571 0 1053020 -515.1571 -515.1571 2.3505973e-09 -3.3613625e-09 -9.1210398e-09 1.9534194e-08 -515.1571 0 Loop time of 1.23229 on 1 procs for 660 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.154239491 -515.15710201 -515.15710201 Force two-norm initial, final = 0.967828 2.65917e-11 Force max component initial, final = 0.849981 1.54158e-11 Final line search alpha, max atom move = 1 1.54158e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0399 | 1.0399 | 1.0399 | 0.0 | 84.39 Neigh | 0.032348 | 0.032348 | 0.032348 | 0.0 | 2.63 Comm | 0.034289 | 0.034289 | 0.034289 | 0.0 | 2.78 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.05 Other | | 0.1249 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20306 ave 20306 max 20306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20306 Ave neighs/atom = 175.052 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 : 1053020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053020 -515.08077 -515.08077 444.62266 12.394033 247.84125 1073.6327 -515.08077 0 1053100 -515.08323 -515.08323 7.5090026 -4.8836031 -6.9231823 34.333793 -515.08323 0 1053200 -515.08325 -515.08325 -0.1280182 -0.089551737 -0.06479625 -0.2297066 -515.08325 0 1053300 -515.08325 -515.08325 -0.54747078 0.11873291 -0.77527945 -0.9858658 -515.08325 0 1053400 -515.08325 -515.08325 0.0011628844 -0.019702247 0.024791357 -0.0016004574 -515.08325 0 1053500 -515.08325 -515.08325 2.6613821e-08 -1.419106e-06 1.4972037e-06 1.7437294e-09 -515.08325 0 1053593 -515.08325 -515.08325 1.2114689e-08 1.5747831e-08 1.2709766e-08 7.8864705e-09 -515.08325 0 Loop time of 0.725839 on 1 procs for 573 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 = -515.080769506 -515.083245906 -515.083245906 Force two-norm initial, final = 0.91228 1.84146e-11 Force max component initial, final = 0.847458 1.24331e-11 Final line search alpha, max atom move = 1 1.24331e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63121 | 0.63121 | 0.63121 | 0.0 | 86.96 Neigh | 0.026317 | 0.026317 | 0.026317 | 0.0 | 3.63 Comm | 0.017185 | 0.017185 | 0.017185 | 0.0 | 2.37 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.07 Other | | 0.05049 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20318 ave 20318 max 20318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20318 Ave neighs/atom = 175.155 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 : 1053593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053593 -515.02817 -515.02817 471.67942 249.62132 179.16981 986.24713 -515.02817 0 1053600 -515.02952 -515.02952 -20.603096 -61.986615 -76.245728 76.423055 -515.02952 0 1053700 -515.03007 -515.03007 0.93335055 2.3038619 -0.6442357 1.1404255 -515.03007 0 1053800 -515.03007 -515.03007 0.25335413 0.041444359 0.31009863 0.4085194 -515.03007 0 1053900 -515.03007 -515.03007 -0.00520593 0.015399833 -0.066334989 0.035317366 -515.03007 0 1054000 -515.03007 -515.03007 -0.0011108122 -0.0036442556 -0.0019894212 0.0023012402 -515.03007 0 1054100 -515.03007 -515.03007 8.4662496e-06 8.296451e-06 8.1022252e-06 9.0000725e-06 -515.03007 0 1054138 -515.03007 -515.03007 -7.06302e-08 -1.0138884e-07 -4.2691765e-08 -6.7809994e-08 -515.03007 0 Loop time of 0.651438 on 1 procs for 545 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 = -515.028165198 -515.030068579 -515.030068579 Force two-norm initial, final = 0.847007 1.15535e-10 Force max component initial, final = 0.778654 8.00596e-11 Final line search alpha, max atom move = 1 8.00596e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5447 | 0.5447 | 0.5447 | 0.0 | 83.62 Neigh | 0.022413 | 0.022413 | 0.022413 | 0.0 | 3.44 Comm | 0.01592 | 0.01592 | 0.01592 | 0.0 | 2.44 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.08 Other | | 0.06774 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 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 : 1054138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054138 -515.0009 -515.0009 384.6731 296.85101 97.597531 759.57077 -515.0009 0 1054200 -515.00197 -515.00197 -8.9211597 6.8190929 -19.762935 -13.819637 -515.00197 0 1054300 -515.002 -515.002 -5.7335154 -8.1980614 -5.3369682 -3.6655166 -515.002 0 1054400 -515.002 -515.002 -0.054901734 -0.054987076 -0.1065076 -0.0032105238 -515.002 0 1054500 -515.002 -515.002 -0.0059745311 -0.0061380637 -0.0058130498 -0.0059724797 -515.002 0 1054572 -515.002 -515.002 -1.9307532e-05 -1.8203074e-05 -1.816612e-05 -2.1553403e-05 -515.002 0 Loop time of 0.452363 on 1 procs for 434 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 = -515.000903631 -515.001997386 -515.001997386 Force two-norm initial, final = 0.668226 2.69868e-08 Force max component initial, final = 0.599839 1.70218e-08 Final line search alpha, max atom move = 1 1.70218e-08 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37595 | 0.37595 | 0.37595 | 0.0 | 83.11 Neigh | 0.025414 | 0.025414 | 0.025414 | 0.0 | 5.62 Comm | 0.013383 | 0.013383 | 0.013383 | 0.0 | 2.96 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.09 Other | | 0.03712 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20138 ave 20138 max 20138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20138 Ave neighs/atom = 173.603 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 : 1054572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054572 -515.00045 -515.00045 101.96205 40.760691 5.4403568 259.68509 -515.00045 0 1054600 -515.0008 -515.0008 10.48176 10.931875 6.7492199 13.764185 -515.0008 0 1054700 -515.00083 -515.00083 4.5790871 4.9010323 9.1716442 -0.33541507 -515.00083 0 1054800 -515.00083 -515.00083 0.98099724 0.12838296 0.055902419 2.7587063 -515.00083 0 1054900 -515.00083 -515.00083 0.04077192 0.053724726 0.10848934 -0.039898303 -515.00083 0 1055000 -515.00083 -515.00083 -9.5314348e-05 0.0057748903 -0.0066069257 0.00054609234 -515.00083 0 1055100 -515.00083 -515.00083 1.6846514e-05 -0.0001310611 0.00017564792 5.9527174e-06 -515.00083 0 1055200 -515.00083 -515.00083 -1.1358386e-08 1.2115485e-07 1.1970357e-07 -2.7493357e-07 -515.00083 0 1055261 -515.00083 -515.00083 -6.5205814e-09 -1.5881857e-08 -8.1060979e-09 4.426211e-09 -515.00083 0 Loop time of 1.1423 on 1 procs for 689 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 = -515.000451987 -515.000834975 -515.000834975 Force two-norm initial, final = 0.22873 2.40922e-11 Force max component initial, final = 0.205118 1.25452e-11 Final line search alpha, max atom move = 1 1.25452e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98176 | 0.98176 | 0.98176 | 0.0 | 85.95 Neigh | 0.047891 | 0.047891 | 0.047891 | 0.0 | 4.19 Comm | 0.030877 | 0.030877 | 0.030877 | 0.0 | 2.70 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.06 Other | | 0.08098 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 1055261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055261 -515.02371 -515.02371 -193.29089 -240.37623 -82.508741 -256.98769 -515.02371 0 1055300 -515.02419 -515.02419 0.12024497 0.11417507 1.9090842 -1.6625243 -515.02419 0 1055400 -515.0242 -515.0242 4.5570224 3.2320842 2.733517 7.705466 -515.0242 0 1055500 -515.02421 -515.02421 -1.8147037 -2.3161174 -0.28016961 -2.8478242 -515.02421 0 1055600 -515.02421 -515.02421 -0.077706355 0.015843306 -0.29448266 0.045520285 -515.02421 0 1055700 -515.02421 -515.02421 0.52375991 0.26953228 0.60843241 0.69331502 -515.02421 0 1055800 -515.02421 -515.02421 0.35176627 0.39034958 0.32937469 0.33557454 -515.02421 0 1055900 -515.02421 -515.02421 0.032590747 0.14328763 0.028646152 -0.074161543 -515.02421 0 1056000 -515.02421 -515.02421 -0.00018889456 -0.002571212 0.0014382018 0.00056632654 -515.02421 0 1056094 -515.02421 -515.02421 -4.7056239e-07 -0.00016695646 -0.00010957087 0.00027511565 -515.02421 0 Loop time of 1.50985 on 1 procs for 833 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 = -515.023706548 -515.024206898 -515.024206898 Force two-norm initial, final = 0.314154 2.7022e-07 Force max component initial, final = 0.202999 2.17301e-07 Final line search alpha, max atom move = 1 2.17301e-07 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3022 | 1.3022 | 1.3022 | 0.0 | 86.25 Neigh | 0.013246 | 0.013246 | 0.013246 | 0.0 | 0.88 Comm | 0.050258 | 0.050258 | 0.050258 | 0.0 | 3.33 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.06 Other | | 0.1431 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 1056094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056094 -515.06664 -515.06664 -314.74728 -249.51219 -157.37911 -537.35054 -515.06664 0 1056100 -515.06758 -515.06758 38.734967 34.805981 34.800741 46.598179 -515.06758 0 1056200 -515.06775 -515.06775 10.260345 13.034081 19.79297 -2.0460166 -515.06775 0 1056300 -515.06776 -515.06776 4.5880497 2.2502715 1.7690885 9.7447892 -515.06776 0 1056400 -515.06776 -515.06776 -0.53375535 -2.2766616 -1.8170477 2.4924433 -515.06776 0 1056500 -515.06776 -515.06776 -0.43601173 0.015589778 -0.21479242 -1.1088326 -515.06776 0 1056600 -515.06776 -515.06776 -0.020803059 -0.013399793 -0.0183952 -0.030614185 -515.06776 0 1056700 -515.06776 -515.06776 -0.0005399922 -0.00016015214 -0.0013338767 -0.00012594774 -515.06776 0 1056800 -515.06776 -515.06776 1.1171928e-05 -2.4524255e-05 4.9963102e-05 8.076937e-06 -515.06776 0 1056900 -515.06776 -515.06776 -1.5806469e-08 -1.3320996e-06 -4.8907248e-07 1.7737526e-06 -515.06776 0 1056917 -515.06776 -515.06776 -6.3161373e-08 -1.5794045e-07 -1.5469818e-07 1.2315451e-07 -515.06776 0 Loop time of 1.51253 on 1 procs for 823 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.06663834 -515.067761281 -515.067761281 Force two-norm initial, final = 0.521864 2.80259e-10 Force max component initial, final = 0.424418 1.24739e-10 Final line search alpha, max atom move = 1 1.24739e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2797 | 1.2797 | 1.2797 | 0.0 | 84.60 Neigh | 0.044975 | 0.044975 | 0.044975 | 0.0 | 2.97 Comm | 0.034236 | 0.034236 | 0.034236 | 0.0 | 2.26 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.02 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.06 Other | | 0.1524 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 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 : 1056917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056917 -515.12536 -515.12536 -329.31992 -69.891583 -218.23992 -699.82824 -515.12536 0 1057000 -515.12705 -515.12705 7.6954289 6.8235401 -14.670625 30.933372 -515.12705 0 1057100 -515.12706 -515.12706 3.6321551 2.106928 7.6310497 1.1584877 -515.12706 0 1057200 -515.12706 -515.12706 0.32378852 0.73824224 0.063947451 0.16917587 -515.12706 0 1057240 -515.12706 -515.12706 0.04480181 0.089593166 0.0027378866 0.042074377 -515.12706 0 Loop time of 0.714511 on 1 procs for 323 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.125363136 -515.127063131 -515.127063131 Force two-norm initial, final = 0.628036 8.65185e-05 Force max component initial, final = 0.552659 7.0742e-05 Final line search alpha, max atom move = 1 7.0742e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54721 | 0.54721 | 0.54721 | 0.0 | 76.59 Neigh | 0.085662 | 0.085662 | 0.085662 | 0.0 | 11.99 Comm | 0.045439 | 0.045439 | 0.045439 | 0.0 | 6.36 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.05 Other | | 0.03576 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20282 ave 20282 max 20282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20282 Ave neighs/atom = 174.845 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 : 1057240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057240 -515.19652 -515.19652 -334.45713 136.31584 -285.11953 -854.56769 -515.19652 0 1057300 -515.19883 -515.19883 -22.468541 -37.303075 -10.391583 -19.710964 -515.19883 0 1057400 -515.19887 -515.19887 0.94317311 1.2791282 -11.004187 12.554578 -515.19887 0 1057500 -515.19887 -515.19887 -0.44805721 1.6668228 0.26932327 -3.2803177 -515.19887 0 1057600 -515.19888 -515.19888 1.2432695 1.4990927 -0.41931421 2.6500299 -515.19888 0 1057700 -515.19888 -515.19888 0.21884735 0.26469308 0.30388921 0.087959773 -515.19888 0 1057800 -515.19888 -515.19888 0.00081161816 0.0017642635 -0.00048618689 0.0011567778 -515.19888 0 1057900 -515.19888 -515.19888 1.3561641e-06 2.1027937e-07 1.4061901e-06 2.4520228e-06 -515.19888 0 1058000 -515.19888 -515.19888 -6.7756482e-08 -3.8563921e-08 -1.2294985e-07 -4.1755672e-08 -515.19888 0 1058027 -515.19888 -515.19888 -1.8723394e-08 -2.7788748e-08 -2.9373657e-09 -2.5444069e-08 -515.19888 0 Loop time of 1.64013 on 1 procs for 787 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.196516754 -515.198875363 -515.198875363 Force two-norm initial, final = 0.769648 4.06532e-11 Force max component initial, final = 0.674746 2.19361e-11 Final line search alpha, max atom move = 1 2.19361e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3613 | 1.3613 | 1.3613 | 0.0 | 83.00 Neigh | 0.043808 | 0.043808 | 0.043808 | 0.0 | 2.67 Comm | 0.040958 | 0.040958 | 0.040958 | 0.0 | 2.50 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.06 Other | | 0.193 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20274 ave 20274 max 20274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20274 Ave neighs/atom = 174.776 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 : 1058027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058027 -515.27658 -515.27658 -337.61234 320.7133 -355.62347 -977.92683 -515.27658 0 1058100 -515.27949 -515.27949 -25.77698 -13.018564 -4.2691477 -60.043229 -515.27949 0 1058200 -515.27953 -515.27953 0.34449335 -0.69735754 0.96876457 0.76207302 -515.27953 0 1058300 -515.27953 -515.27953 -0.38459071 0.55697491 -0.78618555 -0.9245615 -515.27953 0 1058400 -515.27953 -515.27953 0.010085284 0.20051418 0.29654707 -0.46680539 -515.27953 0 1058500 -515.27953 -515.27953 -0.000832126 -0.001469521 -0.0011829198 0.00015606288 -515.27953 0 1058600 -515.27953 -515.27953 -1.137023e-06 -1.1770493e-05 -1.9877506e-06 1.0347175e-05 -515.27953 0 1058700 -515.27953 -515.27953 3.5235583e-08 -4.6639862e-07 -2.484012e-07 8.2050657e-07 -515.27953 0 1058727 -515.27953 -515.27953 -2.0222003e-08 -1.7772326e-08 -1.0610398e-08 -3.2283284e-08 -515.27953 0 Loop time of 1.29082 on 1 procs for 700 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 = -515.276584129 -515.279532216 -515.279532216 Force two-norm initial, final = 0.90965 3.5529e-11 Force max component initial, final = 0.772018 2.5487e-11 Final line search alpha, max atom move = 1 2.5487e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0642 | 1.0642 | 1.0642 | 0.0 | 82.45 Neigh | 0.095472 | 0.095472 | 0.095472 | 0.0 | 7.40 Comm | 0.039696 | 0.039696 | 0.039696 | 0.0 | 3.08 Output | 0.020238 | 0.020238 | 0.020238 | 0.0 | 1.57 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.06 Other | | 0.07044 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1058727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058727 -515.3602 -515.3602 -328.6937 473.33855 -417.49578 -1041.9239 -515.3602 0 1058800 -515.36345 -515.36345 -19.358747 -15.612199 2.7975428 -45.261584 -515.36345 0 1058900 -515.3635 -515.3635 1.1166727 1.4275442 1.144676 0.77779785 -515.3635 0 1059000 -515.36351 -515.36351 0.36787386 -0.041368729 1.227749 -0.082758687 -515.36351 0 1059100 -515.36351 -515.36351 0.09485886 -0.030099864 0.15802385 0.15665259 -515.36351 0 1059200 -515.36351 -515.36351 0.0069027109 0.0069480721 0.0045199471 0.0092401135 -515.36351 0 1059300 -515.36351 -515.36351 0.006325403 0.0069177216 0.0038916565 0.008166831 -515.36351 0 1059400 -515.36351 -515.36351 7.7806813e-05 4.5227075e-05 0.00011112653 7.7066834e-05 -515.36351 0 1059500 -515.36351 -515.36351 4.8669306e-09 2.3486968e-08 -7.3846631e-09 -1.5015128e-09 -515.36351 0 1059573 -515.36351 -515.36351 -4.4474857e-09 -4.6356921e-09 -7.1674748e-09 -1.5392902e-09 -515.36351 0 Loop time of 1.13066 on 1 procs for 846 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 = -515.360198948 -515.363506115 -515.363506115 Force two-norm initial, final = 1.00886 2.34005e-11 Force max component initial, final = 0.8224 6.86851e-12 Final line search alpha, max atom move = 1 6.86851e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86585 | 0.86585 | 0.86585 | 0.0 | 76.58 Neigh | 0.096505 | 0.096505 | 0.096505 | 0.0 | 8.54 Comm | 0.045792 | 0.045792 | 0.045792 | 0.0 | 4.05 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.07 Other | | 0.1215 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 Neighbor list builds = 104 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 : 1059573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059573 -515.4395 -515.4395 -323.80356 531.74591 -437.28061 -1065.876 -515.4395 0 1059600 -515.44272 -515.44272 -4.9730155 10.065718 4.0663661 -29.05113 -515.44272 0 1059700 -515.44292 -515.44292 -1.9787122 -0.68221344 -3.8382402 -1.4156828 -515.44292 0 1059800 -515.44292 -515.44292 0.26835236 0.77399163 0.53736745 -0.50630201 -515.44292 0 1059900 -515.44293 -515.44293 0.21819903 0.044594974 0.73359618 -0.12359405 -515.44293 0 1060000 -515.44293 -515.44293 0.016537022 -0.0012332108 -0.0068231372 0.057667415 -515.44293 0 1060100 -515.44293 -515.44293 0.0028370066 0.0041829465 0.0022402277 0.0020878457 -515.44293 0 1060200 -515.44293 -515.44293 0.0018857688 0.0011139857 0.0018663065 0.0026770142 -515.44293 0 1060287 -515.44293 -515.44293 -2.9208257e-06 -3.8084656e-05 -5.2022708e-05 8.1344887e-05 -515.44293 0 Loop time of 1.266 on 1 procs for 714 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 = -515.439502332 -515.44292525 -515.44292525 Force two-norm initial, final = 1.04532 9.46515e-08 Force max component initial, final = 0.841162 6.42025e-08 Final line search alpha, max atom move = 1 6.42025e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.072 | 1.072 | 1.072 | 0.0 | 84.68 Neigh | 0.038047 | 0.038047 | 0.038047 | 0.0 | 3.01 Comm | 0.036173 | 0.036173 | 0.036173 | 0.0 | 2.86 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.06 Other | | 0.1189 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 1060287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060287 -515.50425 -515.50425 -298.64158 509.04123 -400.00288 -1004.9631 -515.50425 0 1060300 -515.50693 -515.50693 -14.854177 -35.9898 -20.217802 11.645071 -515.50693 0 1060400 -515.50735 -515.50735 -2.934608 2.5483671 -17.126982 5.7747911 -515.50735 0 1060500 -515.50736 -515.50736 0.30730027 -0.12204007 1.2794707 -0.23552983 -515.50736 0 1060600 -515.50736 -515.50736 0.046701243 0.030785938 -0.020953315 0.13027111 -515.50736 0 1060700 -515.50736 -515.50736 0.000102933 7.8044595e-05 0.00010288111 0.0001278733 -515.50736 0 1060743 -515.50736 -515.50736 -6.9086333e-08 -4.3205656e-08 -1.2449839e-07 -3.9554951e-08 -515.50736 0 Loop time of 0.745801 on 1 procs for 456 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 = -515.50424615 -515.507357859 -515.507357859 Force two-norm initial, final = 0.982786 4.22441e-09 Force max component initial, final = 0.792954 1.07227e-09 Final line search alpha, max atom move = 1 1.07227e-09 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58427 | 0.58427 | 0.58427 | 0.0 | 78.34 Neigh | 0.074286 | 0.074286 | 0.074286 | 0.0 | 9.96 Comm | 0.016903 | 0.016903 | 0.016903 | 0.0 | 2.27 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.07 Other | | 0.06973 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 1060743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060743 -515.5431 -515.5431 -227.73972 446.61171 -312.91796 -816.91292 -515.5431 0 1060800 -515.54516 -515.54516 4.4456181 -0.80523272 -0.33383297 14.47592 -515.54516 0 1060900 -515.54523 -515.54523 3.5585754 -3.9634954 5.855035 8.7841867 -515.54523 0 1061000 -515.54523 -515.54523 -0.49802221 -0.54526474 -0.15824779 -0.7905541 -515.54523 0 1061100 -515.54523 -515.54523 -0.010717331 0.012588617 -0.024628814 -0.020111797 -515.54523 0 1061200 -515.54523 -515.54523 2.7694224e-05 -3.0219478e-05 2.9517549e-05 8.3784603e-05 -515.54523 0 1061284 -515.54523 -515.54523 2.6278711e-10 -1.5119002e-08 8.8484121e-10 1.5022522e-08 -515.54523 0 Loop time of 0.979567 on 1 procs for 541 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 = -515.543101586 -515.54523092 -515.54523092 Force two-norm initial, final = 0.80617 2.83952e-11 Force max component initial, final = 0.644469 1.19228e-11 Final line search alpha, max atom move = 1 1.19228e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82727 | 0.82727 | 0.82727 | 0.0 | 84.45 Neigh | 0.032959 | 0.032959 | 0.032959 | 0.0 | 3.36 Comm | 0.041396 | 0.041396 | 0.041396 | 0.0 | 4.23 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.06 Other | | 0.07727 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 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 : 1061284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061284 -515.5432 -515.5432 42.740368 498.85395 -197.11115 -173.5217 -515.5432 0 1061300 -515.54406 -515.54406 -6.8747072 49.318002 -20.879324 -49.062799 -515.54406 0 1061400 -515.54416 -515.54416 -36.974037 -33.733336 -30.286871 -46.901906 -515.54416 0 1061500 -515.54419 -515.54419 -0.23915804 -5.5924662 -1.63912 6.5141122 -515.54419 0 1061600 -515.54419 -515.54419 -6.0493539 -8.1091614 -6.6270086 -3.4118919 -515.54419 0 1061700 -515.54419 -515.54419 0.2240509 0.89696459 0.019197238 -0.24400914 -515.54419 0 1061800 -515.54419 -515.54419 0.057228443 0.0021763327 0.010103673 0.15940532 -515.54419 0 1061900 -515.54419 -515.54419 0.020902716 0.071721736 -0.035477313 0.026463725 -515.54419 0 1062000 -515.54419 -515.54419 -0.013951823 -0.013554803 -0.014278607 -0.01402206 -515.54419 0 1062100 -515.54419 -515.54419 -8.6029252e-06 -7.7480044e-06 -7.8999537e-06 -1.0160817e-05 -515.54419 0 1062162 -515.54419 -515.54419 -6.8634873e-08 -6.9698315e-08 -8.5395528e-08 -5.0810776e-08 -515.54419 0 Loop time of 1.5725 on 1 procs for 878 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 = -515.543203987 -515.544190882 -515.544190882 Force two-norm initial, final = 0.470263 9.83632e-11 Force max component initial, final = 0.3935 6.73702e-11 Final line search alpha, max atom move = 1 6.73702e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3217 | 1.3217 | 1.3217 | 0.0 | 84.05 Neigh | 0.064945 | 0.064945 | 0.064945 | 0.0 | 4.13 Comm | 0.033486 | 0.033486 | 0.033486 | 0.0 | 2.13 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.06 Other | | 0.1512 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 1062162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062162 -515.49513 -515.49513 449.16344 606.17174 -72.174547 813.49313 -515.49513 0 1062200 -515.49786 -515.49786 33.304413 -81.558486 60.583466 120.88826 -515.49786 0 1062300 -515.49802 -515.49802 17.169426 18.213489 7.2690625 26.025728 -515.49802 0 1062400 -515.49802 -515.49802 -0.90135345 -3.0554291 1.2840482 -0.93267941 -515.49802 0 1062500 -515.49803 -515.49803 -0.033623324 -0.62985105 -0.7260829 1.255064 -515.49803 0 1062600 -515.49803 -515.49803 -1.1871583 -0.81346751 -1.2740285 -1.4739789 -515.49803 0 1062700 -515.49803 -515.49803 -1.1673705 -0.047039797 -3.1545482 -0.3005235 -515.49803 0 1062800 -515.49803 -515.49803 -0.15763939 -0.02082734 -0.41038931 -0.041701525 -515.49803 0 1062900 -515.49803 -515.49803 0.048714747 0.25142616 0.2434424 -0.34872432 -515.49803 0 1063000 -515.49803 -515.49803 0.013753024 0.011278576 0.014180354 0.015800141 -515.49803 0 1063024 -515.49803 -515.49803 0.009409204 0.0055212754 0.015390794 0.0073155423 -515.49803 0 Loop time of 1.21414 on 1 procs for 862 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 = -515.495129137 -515.498028255 -515.498028255 Force two-norm initial, final = 0.850257 1.86753e-05 Force max component initial, final = 0.641701 1.21446e-05 Final line search alpha, max atom move = 1 1.21446e-05 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99656 | 0.99656 | 0.99656 | 0.0 | 82.08 Neigh | 0.055232 | 0.055232 | 0.055232 | 0.0 | 4.55 Comm | 0.05778 | 0.05778 | 0.05778 | 0.0 | 4.76 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.08 Other | | 0.1035 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20054 ave 20054 max 20054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20054 Ave neighs/atom = 172.879 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 : 1063024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063024 -515.40632 -515.40632 699.30647 563.60598 -8.1254804 1542.4389 -515.40632 0 1063100 -515.41321 -515.41321 23.328326 -10.567352 42.995556 37.556775 -515.41321 0 1063200 -515.41326 -515.41326 -5.5623185 -1.1763525 0.093146752 -15.60375 -515.41326 0 1063300 -515.41326 -515.41326 5.3167825 5.2346853 5.5753667 5.1402954 -515.41326 0 1063400 -515.41326 -515.41326 1.3643075 -1.7205317 2.82982 2.983634 -515.41326 0 1063500 -515.41326 -515.41326 0.0036460069 -0.0035211431 0.0052870895 0.0091720742 -515.41326 0 1063600 -515.41326 -515.41326 0.00022209679 0.00072244078 -0.00024156074 0.00018541032 -515.41326 0 1063700 -515.41326 -515.41326 1.0934753e-06 8.7647639e-07 6.3148211e-07 1.7724674e-06 -515.41326 0 1063800 -515.41326 -515.41326 -8.8709822e-09 -8.2698235e-08 5.9324613e-08 -3.2393237e-09 -515.41326 0 1063815 -515.41326 -515.41326 2.160695e-09 -1.0423766e-08 8.2732361e-09 8.6326152e-09 -515.41326 0 Loop time of 1.36476 on 1 procs for 791 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 = -515.406320383 -515.413260923 -515.413260923 Force two-norm initial, final = 1.37176 1.82572e-11 Force max component initial, final = 1.21699 8.22681e-12 Final line search alpha, max atom move = 1 8.22681e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1545 | 1.1545 | 1.1545 | 0.0 | 84.60 Neigh | 0.073102 | 0.073102 | 0.073102 | 0.0 | 5.36 Comm | 0.026802 | 0.026802 | 0.026802 | 0.0 | 1.96 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.06 Other | | 0.1094 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20054 ave 20054 max 20054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20054 Ave neighs/atom = 172.879 Neighbor list builds = 123 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 : 1063815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063815 -515.29072 -515.29072 704.20514 316.69847 -35.198029 1831.115 -515.29072 0 1063900 -515.29995 -515.29995 -19.318634 -2.7867929 -16.110897 -39.058213 -515.29995 0 1064000 -515.29997 -515.29997 1.6343116 1.7701953 3.9584694 -0.82572998 -515.29997 0 1064100 -515.29997 -515.29997 0.19593808 0.0709099 -1.7511132 2.2680176 -515.29997 0 1064200 -515.29997 -515.29997 0.08186735 0.013213228 0.16307937 0.069309457 -515.29997 0 1064206 -515.29997 -515.29997 0.025081328 0.28873496 0.0070072973 -0.22049827 -515.29997 0 Loop time of 0.85018 on 1 procs for 391 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 = -515.290722579 -515.299966643 -515.299966643 Force two-norm initial, final = 1.5618 0.000298968 Force max component initial, final = 1.44526 0.000227979 Final line search alpha, max atom move = 1 0.000227979 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64796 | 0.64796 | 0.64796 | 0.0 | 76.21 Neigh | 0.083233 | 0.083233 | 0.083233 | 0.0 | 9.79 Comm | 0.03542 | 0.03542 | 0.03542 | 0.0 | 4.17 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.05 Other | | 0.0831 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 1064206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064206 -515.1548 -515.1548 571.65454 -54.815291 -96.033965 1865.8129 -515.1548 0 1064300 -515.16431 -515.16431 3.7694749 -6.8630818 -5.0427618 23.214268 -515.16431 0 1064400 -515.16433 -515.16433 -0.3707205 -0.46823565 0.77754975 -1.4214756 -515.16433 0 1064500 -515.16433 -515.16433 0.61607301 0.88933195 0.469279 0.48960809 -515.16433 0 1064600 -515.16433 -515.16433 -0.13382365 -0.094327572 -0.15892296 -0.14822043 -515.16433 0 1064700 -515.16433 -515.16433 -0.0099203589 0.0092150174 -0.061144491 0.022168397 -515.16433 0 1064800 -515.16433 -515.16433 -0.00112669 -0.00075441813 -0.002649117 2.3465281e-05 -515.16433 0 1064900 -515.16433 -515.16433 -0.0001407221 -0.00010387487 -0.00019114059 -0.00012715083 -515.16433 0 1065000 -515.16433 -515.16433 2.1145124e-07 6.3711764e-07 2.391142e-06 -2.3939059e-06 -515.16433 0 1065098 -515.16433 -515.16433 -3.6540765e-09 -1.1421837e-08 -2.0455924e-09 2.5052001e-09 -515.16433 0 Loop time of 0.943374 on 1 procs for 892 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 = -515.154798377 -515.164325891 -515.164325891 Force two-norm initial, final = 1.57692 9.70574e-12 Force max component initial, final = 1.47313 9.02177e-12 Final line search alpha, max atom move = 1 9.02177e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78571 | 0.78571 | 0.78571 | 0.0 | 83.29 Neigh | 0.053842 | 0.053842 | 0.053842 | 0.0 | 5.71 Comm | 0.025559 | 0.025559 | 0.025559 | 0.0 | 2.71 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.10 Other | | 0.07718 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1065098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065098 -515.00469 -515.00469 445.26358 -420.94851 -132.56671 1889.306 -515.00469 0 1065100 -515.00546 -515.00546 192.51492 429.85102 392.8631 -245.16935 -515.00546 0 1065200 -515.01433 -515.01433 9.1434235 1.6479544 23.454714 2.3276024 -515.01433 0 1065300 -515.01435 -515.01435 -2.7621306 -2.5374218 -1.4211543 -4.3278157 -515.01435 0 1065400 -515.01435 -515.01435 0.025738774 0.0034576981 -0.12598193 0.19974055 -515.01435 0 1065500 -515.01435 -515.01435 0.0059562604 0.0070383428 -0.023223611 0.03405405 -515.01435 0 1065600 -515.01435 -515.01435 0.0012049521 0.0021719505 0.0011041462 0.00033875968 -515.01435 0 1065620 -515.01435 -515.01435 3.6821935e-05 0.00060861772 -0.00040019475 -9.7957159e-05 -515.01435 0 Loop time of 0.813389 on 1 procs for 522 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 = -515.004689598 -515.014346846 -515.014346846 Force two-norm initial, final = 1.6319 8.14688e-07 Force max component initial, final = 1.49207 4.8088e-07 Final line search alpha, max atom move = 1 4.8088e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67051 | 0.67051 | 0.67051 | 0.0 | 82.43 Neigh | 0.037362 | 0.037362 | 0.037362 | 0.0 | 4.59 Comm | 0.045953 | 0.045953 | 0.045953 | 0.0 | 5.65 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.07 Other | | 0.0589 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1065620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065620 -514.85091 -514.85091 311.05966 -719.64419 -179.9935 1832.8167 -514.85091 0 1065700 -514.85986 -514.85986 12.661814 27.676067 -14.501481 24.810857 -514.85986 0 1065800 -514.85991 -514.85991 -1.2296668 -1.5042266 -2.7352989 0.55052515 -514.85991 0 1065900 -514.85991 -514.85991 -2.3476523 -3.2655592 -1.5265737 -2.2508238 -514.85991 0 1066000 -514.85991 -514.85991 -0.010972281 0.17565048 0.2039293 -0.41249662 -514.85991 0 1066100 -514.85991 -514.85991 0.13162226 0.075953815 0.18611177 0.13280121 -514.85991 0 1066200 -514.85991 -514.85991 -0.0023708659 -0.01105783 -0.00023829436 0.0041835265 -514.85991 0 1066275 -514.85991 -514.85991 -9.7100858e-05 -6.7627455e-05 -0.00037000655 0.00014633143 -514.85991 0 Loop time of 1.32923 on 1 procs for 655 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 = -514.850910753 -514.859914019 -514.859914019 Force two-norm initial, final = 1.65295 4.39798e-07 Force max component initial, final = 1.44777 2.92307e-07 Final line search alpha, max atom move = 1 2.92307e-07 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0523 | 1.0523 | 1.0523 | 0.0 | 79.16 Neigh | 0.04687 | 0.04687 | 0.04687 | 0.0 | 3.53 Comm | 0.059718 | 0.059718 | 0.059718 | 0.0 | 4.49 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.05 Other | | 0.1696 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 73 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 : 1066275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066275 -514.70302 -514.70302 180.08853 -873.38425 -256.27141 1669.9213 -514.70302 0 1066300 -514.70999 -514.70999 -3.0573507 20.210677 -12.174097 -17.208632 -514.70999 0 1066400 -514.7104 -514.7104 -0.21932405 -4.962915 -4.8046998 9.1096427 -514.7104 0 1066500 -514.71042 -514.71042 1.5976343 -0.26214365 0.72500237 4.3300443 -514.71042 0 1066600 -514.71042 -514.71042 -0.48526167 1.1321134 -1.5431912 -1.0447072 -514.71042 0 1066700 -514.71042 -514.71042 0.10595842 0.05371577 0.23421279 0.029946713 -514.71042 0 1066800 -514.71042 -514.71042 0.0028321155 -0.029711207 0.01371879 0.024488764 -514.71042 0 1066900 -514.71042 -514.71042 0.0026088544 0.0019291112 0.0034578243 0.0024396277 -514.71042 0 1067000 -514.71042 -514.71042 -4.3548535e-07 -2.9989828e-06 1.0732626e-06 6.1926417e-07 -514.71042 0 1067100 -514.71042 -514.71042 -1.4269431e-08 -1.3518165e-08 -8.8338637e-09 -2.0456264e-08 -514.71042 0 1067113 -514.71042 -514.71042 3.0116365e-08 5.5377059e-08 1.080218e-08 2.4169857e-08 -514.71042 0 Loop time of 1.86548 on 1 procs for 838 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 = -514.703016178 -514.710423415 -514.710423415 Force two-norm initial, final = 1.58124 5.40564e-11 Force max component initial, final = 1.31931 4.37696e-11 Final line search alpha, max atom move = 1 4.37696e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.573 | 1.573 | 1.573 | 0.0 | 84.32 Neigh | 0.12758 | 0.12758 | 0.12758 | 0.0 | 6.84 Comm | 0.041739 | 0.041739 | 0.041739 | 0.0 | 2.24 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.05 Other | | 0.1221 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 168 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067113 -514.56679 -514.56679 157.35695 -770.34946 -293.68524 1536.1055 -514.56679 0 1067200 -514.57287 -514.57287 14.037898 28.469341 -26.478889 40.123241 -514.57287 0 1067300 -514.57288 -514.57288 0.71291316 3.080085 0.077309938 -1.0186555 -514.57288 0 1067400 -514.57288 -514.57288 0.43702898 0.019712938 1.4848515 -0.19347748 -514.57288 0 1067500 -514.57288 -514.57288 0.068841165 -0.13627319 -0.33488025 0.67767694 -514.57288 0 1067600 -514.57288 -514.57288 -0.42580483 -0.46035821 -0.33067215 -0.48638414 -514.57288 0 1067700 -514.57288 -514.57288 -0.073257852 -0.076721985 -0.067522991 -0.07552858 -514.57288 0 1067800 -514.57288 -514.57288 -0.0056073133 -0.0061419985 -0.0040502398 -0.0066297016 -514.57288 0 1067900 -514.57288 -514.57288 -1.2035953e-07 1.3992173e-06 1.2769168e-06 -3.0372127e-06 -514.57288 0 1067979 -514.57288 -514.57288 -2.5702622e-09 1.4285865e-09 -5.1838679e-09 -3.955505e-09 -514.57288 0 Loop time of 1.79494 on 1 procs for 866 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 = -514.566785893 -514.572881537 -514.572881537 Force two-norm initial, final = 1.44812 1.32595e-11 Force max component initial, final = 1.21373 4.12212e-12 Final line search alpha, max atom move = 1 4.12212e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4883 | 1.4883 | 1.4883 | 0.0 | 82.91 Neigh | 0.077643 | 0.077643 | 0.077643 | 0.0 | 4.33 Comm | 0.045954 | 0.045954 | 0.045954 | 0.0 | 2.56 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.05 Other | | 0.1821 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 1067979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067979 -514.44756 -514.44756 246.57847 -468.69285 -259.56761 1467.9959 -514.44756 0 1068000 -514.45248 -514.45248 -54.710824 -64.176381 -93.979871 -5.976219 -514.45248 0 1068100 -514.45292 -514.45292 -1.5747059 -4.2551229 0.66648728 -1.1354821 -514.45292 0 1068200 -514.45293 -514.45293 1.7954089 1.890931 0.95373842 2.5415573 -514.45293 0 1068300 -514.45293 -514.45293 0.34025441 0.52688917 -0.022759775 0.51663384 -514.45293 0 1068400 -514.45293 -514.45293 -0.0047768345 -0.0031505181 -0.005290621 -0.0058893644 -514.45293 0 1068500 -514.45293 -514.45293 -3.7078502e-06 3.8557402e-07 -4.0922506e-06 -7.416874e-06 -514.45293 0 1068600 -514.45293 -514.45293 3.6620934e-08 2.3751733e-08 7.4154073e-08 1.1956994e-08 -514.45293 0 1068617 -514.45293 -514.45293 1.0104961e-07 5.1558251e-09 -5.1585658e-08 3.4957867e-07 -514.45293 0 Loop time of 1.39063 on 1 procs for 638 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 = -514.447563701 -514.452932417 -514.452932417 Force two-norm initial, final = 1.30289 3.09677e-10 Force max component initial, final = 1.16004 2.76197e-10 Final line search alpha, max atom move = 1 2.76197e-10 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2047 | 1.2047 | 1.2047 | 0.0 | 86.63 Neigh | 0.04705 | 0.04705 | 0.04705 | 0.0 | 3.38 Comm | 0.033104 | 0.033104 | 0.033104 | 0.0 | 2.38 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.05 Other | | 0.105 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 1068617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068617 -514.50509 -514.50509 -176.6982 57.553069 255.72862 -843.37629 -514.50509 0 1068700 -514.50684 -514.50684 5.272389 5.8491341 2.5158837 7.4521493 -514.50684 0 1068800 -514.50685 -514.50685 0.076386958 0.33616336 0.091525213 -0.1985277 -514.50685 0 1068900 -514.50685 -514.50685 -0.01442405 0.03091909 -0.051673982 -0.022517257 -514.50685 0 1069000 -514.50685 -514.50685 -1.3674458e-05 -0.00025817979 0.00025002312 -3.2866705e-05 -514.50685 0 1069087 -514.50685 -514.50685 -1.238738e-06 -1.0823116e-06 -1.1332015e-06 -1.500701e-06 -514.50685 0 Loop time of 0.992422 on 1 procs for 470 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 = -514.505088236 -514.50685005 -514.50685005 Force two-norm initial, final = 0.730922 2.50057e-09 Force max component initial, final = 0.666568 1.18618e-09 Final line search alpha, max atom move = 1 1.18618e-09 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83493 | 0.83493 | 0.83493 | 0.0 | 84.13 Neigh | 0.05862 | 0.05862 | 0.05862 | 0.0 | 5.91 Comm | 0.033507 | 0.033507 | 0.033507 | 0.0 | 3.38 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.05 Other | | 0.06482 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 1069087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069087 -514.40351 -514.40351 282.6699 -197.13017 -252.69667 1297.8365 -514.40351 0 1069100 -514.40729 -514.40729 158.88923 -32.109513 440.79084 67.986358 -514.40729 0 1069200 -514.4078 -514.4078 3.3763775 0.34180734 4.7939012 4.993424 -514.4078 0 1069300 -514.40781 -514.40781 0.89428538 -0.31183275 1.3847667 1.6099222 -514.40781 0 1069400 -514.40781 -514.40781 -0.056704662 -0.058884207 -0.015477705 -0.095752074 -514.40781 0 1069500 -514.40781 -514.40781 -0.00012709664 -0.0010107859 -0.00074850104 0.001377997 -514.40781 0 1069600 -514.40781 -514.40781 -2.4545023e-07 -2.9311511e-06 -2.3508797e-07 2.4298884e-06 -514.40781 0 1069700 -514.40781 -514.40781 -8.7504265e-08 -9.6797629e-08 -6.6787592e-08 -9.8927574e-08 -514.40781 0 1069713 -514.40781 -514.40781 5.6443248e-09 5.6127471e-09 5.3832492e-09 5.9369783e-09 -514.40781 0 Loop time of 1.3436 on 1 procs for 626 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 = -514.40350534 -514.407806522 -514.407806522 Force two-norm initial, final = 1.11772 1.13923e-11 Force max component initial, final = 1.02561 4.69127e-12 Final line search alpha, max atom move = 1 4.69127e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2176 | 1.2176 | 1.2176 | 0.0 | 90.62 Neigh | 0.032905 | 0.032905 | 0.032905 | 0.0 | 2.45 Comm | 0.019182 | 0.019182 | 0.019182 | 0.0 | 1.43 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.05 Other | | 0.07313 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 1069713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069713 -514.33199 -514.33199 295.61147 -52.68583 -199.24015 1138.7604 -514.33199 0 1069800 -514.33519 -514.33519 4.9777991 -10.585388 28.176234 -2.6574484 -514.33519 0 1069900 -514.33521 -514.33521 -0.16758225 0.11019093 -0.25455995 -0.35837772 -514.33521 0 1070000 -514.33521 -514.33521 -0.085873867 0.071153958 -0.032331775 -0.29644378 -514.33521 0 1070100 -514.33521 -514.33521 -6.0137185e-05 -0.00093735323 -0.00071668127 0.0014736229 -514.33521 0 1070200 -514.33521 -514.33521 -3.7224068e-07 -4.6455623e-07 -2.3840094e-07 -4.1376487e-07 -514.33521 0 1070280 -514.33521 -514.33521 1.4959079e-09 -1.4035457e-08 3.1048999e-09 1.5418281e-08 -514.33521 0 Loop time of 1.22582 on 1 procs for 567 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 = -514.331986168 -514.335208572 -514.335208572 Force two-norm initial, final = 0.965962 1.74011e-11 Force max component initial, final = 0.900092 1.21863e-11 Final line search alpha, max atom move = 1 1.21863e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.031 | 1.031 | 1.031 | 0.0 | 84.11 Neigh | 0.070877 | 0.070877 | 0.070877 | 0.0 | 5.78 Comm | 0.018035 | 0.018035 | 0.018035 | 0.0 | 1.47 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.05 Other | | 0.1052 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 80 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 : 1070280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070280 -514.28713 -514.28713 189.89611 -83.441723 -175.02791 828.15796 -514.28713 0 1070300 -514.28867 -514.28867 -44.460092 -79.141409 -89.357898 35.119031 -514.28867 0 1070400 -514.28881 -514.28881 -0.66257531 -0.60761659 -0.64351501 -0.73659432 -514.28881 0 1070500 -514.28881 -514.28881 -0.015709324 0.95710874 -0.093867822 -0.91036889 -514.28881 0 1070559 -514.28881 -514.28881 -0.011594635 -0.038945771 -0.013967807 0.018129675 -514.28881 0 Loop time of 0.593687 on 1 procs for 279 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 = -514.287128723 -514.288811656 -514.288811656 Force two-norm initial, final = 0.708135 6.51157e-05 Force max component initial, final = 0.654728 3.07941e-05 Final line search alpha, max atom move = 1 3.07941e-05 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51375 | 0.51375 | 0.51375 | 0.0 | 86.53 Neigh | 0.031718 | 0.031718 | 0.031718 | 0.0 | 5.34 Comm | 0.023066 | 0.023066 | 0.023066 | 0.0 | 3.89 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.05 Other | | 0.0248 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1070559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070559 -514.26326 -514.26326 53.064623 -156.1766 -132.80762 448.17809 -514.26326 0 1070600 -514.26373 -514.26373 -25.19083 2.8343899 -3.2487977 -75.158083 -514.26373 0 1070700 -514.26374 -514.26374 -1.794932 -4.9664078 -2.1934587 1.7750706 -514.26374 0 1070800 -514.26374 -514.26374 -0.098504013 0.0046182416 -0.14729611 -0.15283417 -514.26374 0 1070900 -514.26374 -514.26374 0.3165696 -0.03774402 0.3835838 0.60386902 -514.26374 0 1071000 -514.26374 -514.26374 0.00090175448 -0.010544617 0.010142625 0.0031072557 -514.26374 0 1071100 -514.26374 -514.26374 3.8687848e-06 7.5568594e-06 1.8755705e-05 -1.470621e-05 -514.26374 0 1071200 -514.26374 -514.26374 -1.127029e-07 -1.3827929e-07 -1.1517474e-07 -8.465468e-08 -514.26374 0 1071274 -514.26374 -514.26374 2.2118271e-08 1.4443751e-08 2.761643e-08 2.4294633e-08 -514.26374 0 Loop time of 1.46447 on 1 procs for 715 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 = -514.263255846 -514.263736687 -514.263736687 Force two-norm initial, final = 0.407024 3.18637e-11 Force max component initial, final = 0.35437 2.18376e-11 Final line search alpha, max atom move = 1 2.18376e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3394 | 1.3394 | 1.3394 | 0.0 | 91.46 Neigh | 0.037518 | 0.037518 | 0.037518 | 0.0 | 2.56 Comm | 0.019991 | 0.019991 | 0.019991 | 0.0 | 1.37 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.05 Other | | 0.06668 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 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 : 1071274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071274 -514.25597 -514.25597 39.986366 -55.674258 -33.061831 208.69519 -514.25597 0 1071300 -514.25606 -514.25606 0.69039583 4.6874866 -2.2076019 -0.40869711 -514.25606 0 1071400 -514.25607 -514.25607 -0.54008669 -6.4808653 4.2347894 0.62581583 -514.25607 0 1071500 -514.25607 -514.25607 -0.066846664 -0.054595479 0.23107994 -0.37702445 -514.25607 0 1071600 -514.25607 -514.25607 -0.1148102 0.00072714283 -0.18973653 -0.15542121 -514.25607 0 1071700 -514.25607 -514.25607 -0.00014049941 -0.00030598315 -0.00093285048 0.00081733541 -514.25607 0 1071800 -514.25607 -514.25607 -1.4763093e-06 1.9064739e-06 -4.9353461e-06 -1.4000558e-06 -514.25607 0 1071900 -514.25607 -514.25607 1.1977323e-07 1.4589352e-07 1.3410423e-07 7.9321945e-08 -514.25607 0 1071950 -514.25607 -514.25607 -1.1908211e-08 -4.4332551e-08 -4.4932865e-09 1.3101203e-08 -514.25607 0 Loop time of 1.3618 on 1 procs for 676 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 = -514.255974002 -514.256072407 -514.256072407 Force two-norm initial, final = 0.179639 4.43135e-11 Force max component initial, final = 0.16502 3.50564e-11 Final line search alpha, max atom move = 1 3.50564e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1985 | 1.1985 | 1.1985 | 0.0 | 88.01 Neigh | 0.022275 | 0.022275 | 0.022275 | 0.0 | 1.64 Comm | 0.018983 | 0.018983 | 0.018983 | 0.0 | 1.39 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.013712 | 0.013712 | 0.013712 | 0.0 | 1.01 Other | | 0.1082 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 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 : 1071950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071950 -514.26489 -514.26489 60.267707 111.9599 80.113747 -11.270527 -514.26489 0 1072000 -514.26495 -514.26495 -2.2391985 -6.2535828 6.0222357 -6.4862484 -514.26495 0 1072100 -514.26495 -514.26495 -0.15040376 -0.30968359 0.77495068 -0.91647837 -514.26495 0 1072200 -514.26495 -514.26495 -0.12403994 -0.21237305 -0.048895611 -0.11085116 -514.26495 0 1072300 -514.26495 -514.26495 -0.0057385832 -0.023435312 0.011130766 -0.0049112035 -514.26495 0 1072400 -514.26495 -514.26495 -6.1116623e-06 -9.2697263e-06 -3.9523761e-06 -5.1128846e-06 -514.26495 0 1072436 -514.26495 -514.26495 -1.6163123e-08 -1.4124795e-07 -1.2541993e-07 2.1817852e-07 -514.26495 0 Loop time of 1.01619 on 1 procs for 486 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 = -514.264891009 -514.264953149 -514.264953149 Force two-norm initial, final = 0.118151 4.85589e-10 Force max component initial, final = 0.0885316 1.7253e-10 Final line search alpha, max atom move = 1 1.7253e-10 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87673 | 0.87673 | 0.87673 | 0.0 | 86.28 Neigh | 0.034317 | 0.034317 | 0.034317 | 0.0 | 3.38 Comm | 0.039181 | 0.039181 | 0.039181 | 0.0 | 3.86 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.05 Other | | 0.06535 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 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 : 1072436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072436 -514.29202 -514.29202 -2.7273877 171.79421 154.50901 -334.48539 -514.29202 0 1072500 -514.29249 -514.29249 -19.450453 -18.86206 -12.332035 -27.157265 -514.29249 0 1072600 -514.2925 -514.2925 -3.1988596 -4.5224012 -2.5573357 -2.5168418 -514.2925 0 1072700 -514.2925 -514.2925 2.3714875 3.041897 2.0526606 2.0199048 -514.2925 0 1072800 -514.2925 -514.2925 0.17028043 -0.058363651 0.018613083 0.55059186 -514.2925 0 1072900 -514.2925 -514.2925 -6.5694396e-07 -1.5542977e-05 -2.8996382e-05 4.2568527e-05 -514.2925 0 1072976 -514.2925 -514.2925 1.9590098e-06 7.1200832e-06 1.3665418e-05 -1.4908472e-05 -514.2925 0 Loop time of 1.17116 on 1 procs for 540 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 = -514.292021683 -514.292503167 -514.292503167 Force two-norm initial, final = 0.341666 1.70425e-08 Force max component initial, final = 0.264499 1.17899e-08 Final line search alpha, max atom move = 1 1.17899e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.003 | 1.003 | 1.003 | 0.0 | 85.64 Neigh | 0.041134 | 0.041134 | 0.041134 | 0.0 | 3.51 Comm | 0.022288 | 0.022288 | 0.022288 | 0.0 | 1.90 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.05 Other | | 0.1041 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1072976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072976 -514.34131 -514.34131 -163.01452 86.059406 171.06765 -746.17061 -514.34131 0 1073000 -514.34284 -514.34284 86.205881 13.830997 126.32075 118.4659 -514.34284 0 1073100 -514.34305 -514.34305 21.76748 20.751548 23.815774 20.735117 -514.34305 0 1073200 -514.34307 -514.34307 13.433875 14.24318 14.085342 11.973102 -514.34307 0 1073300 -514.34309 -514.34309 6.6460693 1.443137 1.7526001 16.742471 -514.34309 0 1073400 -514.34309 -514.34309 0.47459893 -1.5796004 1.4014949 1.6019022 -514.34309 0 1073481 -514.34309 -514.34309 0.03222166 0.061282289 0.054577941 -0.019195251 -514.34309 0 Loop time of 1.36741 on 1 procs for 505 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 = -514.341306668 -514.343093011 -514.343093011 Force two-norm initial, final = 0.64583 9.06823e-05 Force max component initial, final = 0.590029 4.84515e-05 Final line search alpha, max atom move = 1 4.84515e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94424 | 0.94424 | 0.94424 | 0.0 | 69.05 Neigh | 0.25906 | 0.25906 | 0.25906 | 0.0 | 18.95 Comm | 0.074275 | 0.074275 | 0.074275 | 0.0 | 5.43 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.04 Other | | 0.08915 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 Neighbor list builds = 302 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073481 -514.41741 -514.41741 -296.61267 34.765486 179.83488 -1104.4384 -514.41741 0 1073500 -514.42042 -514.42042 -111.53563 -84.205979 -180.42886 -69.972062 -514.42042 0 1073600 -514.42076 -514.42076 -9.3949436 -1.573303 -10.704694 -15.906834 -514.42076 0 1073700 -514.42076 -514.42076 0.51004392 -2.346769 2.6858361 1.1910646 -514.42076 0 1073800 -514.42077 -514.42077 -0.014487751 0.9985441 -0.34520021 -0.69680714 -514.42077 0 1073900 -514.42077 -514.42077 0.015373622 0.097268163 -0.026853294 -0.024294002 -514.42077 0 1074000 -514.42077 -514.42077 0.00032518527 -0.00079263187 -0.0019486256 0.0037168133 -514.42077 0 1074016 -514.42077 -514.42077 0.0023469173 0.0023700419 0.0031712124 0.0014994976 -514.42077 0 Loop time of 1.24842 on 1 procs for 535 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 = -514.417405476 -514.42076571 -514.42076571 Force two-norm initial, final = 0.933684 3.92586e-06 Force max component initial, final = 0.873198 2.50652e-06 Final line search alpha, max atom move = 1 2.50652e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99717 | 0.99717 | 0.99717 | 0.0 | 79.87 Neigh | 0.11474 | 0.11474 | 0.11474 | 0.0 | 9.19 Comm | 0.039431 | 0.039431 | 0.039431 | 0.0 | 3.16 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.05 Other | | 0.09638 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1074016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074016 -514.52013 -514.52013 -297.1339 173.15279 228.88054 -1293.435 -514.52013 0 1074100 -514.52455 -514.52455 -2.2788113 -2.3054402 -3.5207891 -1.0102046 -514.52455 0 1074200 -514.52457 -514.52457 -3.8861422 -5.5250322 6.5800679 -12.713462 -514.52457 0 1074300 -514.52457 -514.52457 -0.65588521 -0.08684161 -1.254774 -0.62604006 -514.52457 0 1074312 -514.52457 -514.52457 0.036870439 0.067341727 0.027415436 0.015854154 -514.52457 0 Loop time of 0.68797 on 1 procs for 296 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 = -514.520126817 -514.524569589 -514.524569589 Force two-norm initial, final = 1.10315 7.68712e-05 Force max component initial, final = 1.02238 5.32152e-05 Final line search alpha, max atom move = 1 5.32152e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58168 | 0.58168 | 0.58168 | 0.0 | 84.55 Neigh | 0.067559 | 0.067559 | 0.067559 | 0.0 | 9.82 Comm | 0.011096 | 0.011096 | 0.011096 | 0.0 | 1.61 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.04 Other | | 0.02728 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1074312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074312 -514.64361 -514.64361 -195.24062 464.45298 297.88855 -1348.0634 -514.64361 0 1074400 -514.64839 -514.64839 -77.12302 -118.82735 -106.614 -5.9277087 -514.64839 0 1074500 -514.64848 -514.64848 -43.496083 -42.089741 -43.218104 -45.180405 -514.64848 0 1074600 -514.64851 -514.64851 -19.367598 -17.911638 -17.909033 -22.282124 -514.64851 0 1074700 -514.64853 -514.64853 1.5095177 0.23661703 3.451099 0.84083719 -514.64853 0 1074800 -514.64853 -514.64853 0.16980815 0.17700025 0.1451899 0.18723431 -514.64853 0 1074900 -514.64853 -514.64853 1.02715 1.9432927 0.34389326 0.79426392 -514.64853 0 1075000 -514.64853 -514.64853 0.16357896 0.099617888 0.35072522 0.040393769 -514.64853 0 1075100 -514.64853 -514.64853 0.071788698 0.020355692 -0.0077396303 0.20275003 -514.64853 0 1075200 -514.64853 -514.64853 0.010423264 0.016750505 0.010211439 0.0043078488 -514.64853 0 1075300 -514.64853 -514.64853 0.0046859158 0.0023769069 0.005449762 0.0062310785 -514.64853 0 1075400 -514.64853 -514.64853 0.00017631328 0.00031906779 6.617316e-05 0.00014369889 -514.64853 0 1075500 -514.64853 -514.64853 2.427154e-06 4.9435253e-06 -3.1535056e-07 2.6532873e-06 -514.64853 0 1075576 -514.64853 -514.64853 1.4371731e-08 -2.5814871e-09 2.2913558e-08 2.2783123e-08 -514.64853 0 Loop time of 2.91405 on 1 procs for 1264 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 = -514.643613026 -514.648527863 -514.648527863 Force two-norm initial, final = 1.20925 2.6438e-11 Force max component initial, final = 1.06532 1.81042e-11 Final line search alpha, max atom move = 1 1.81042e-11 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2939 | 2.2939 | 2.2939 | 0.0 | 78.72 Neigh | 0.29093 | 0.29093 | 0.29093 | 0.0 | 9.98 Comm | 0.060613 | 0.060613 | 0.060613 | 0.0 | 2.08 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0012429 | 0.0012429 | 0.0012429 | 0.0 | 0.04 Other | | 0.2671 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 Neighbor list builds = 344 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075576 -514.7807 -514.7807 -128.38709 718.65423 321.37063 -1425.1861 -514.7807 0 1075600 -514.78574 -514.78574 -15.320315 -156.75767 55.793788 55.00294 -514.78574 0 1075700 -514.78626 -514.78626 10.55302 13.278146 32.399538 -14.018623 -514.78626 0 1075800 -514.78628 -514.78628 -0.3671887 -0.82452478 -6.7877193 6.510678 -514.78628 0 1075900 -514.78628 -514.78628 -0.10698088 -0.13911109 -0.25908035 0.077248793 -514.78628 0 1076000 -514.78628 -514.78628 0.00065064782 0.011066542 -0.0069233367 -0.0021912619 -514.78628 0 1076100 -514.78628 -514.78628 -3.2836832e-06 1.2601878e-06 -5.0233146e-06 -6.0879229e-06 -514.78628 0 1076109 -514.78628 -514.78628 -2.4949421e-05 -1.5296395e-05 -2.7969302e-05 -3.1582566e-05 -514.78628 0 Loop time of 1.15959 on 1 procs for 533 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 = -514.780701444 -514.786280244 -514.786280244 Force two-norm initial, final = 1.34499 3.84164e-08 Force max component initial, final = 1.1261 2.4962e-08 Final line search alpha, max atom move = 1 2.4962e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98091 | 0.98091 | 0.98091 | 0.0 | 84.59 Neigh | 0.086892 | 0.086892 | 0.086892 | 0.0 | 7.49 Comm | 0.027993 | 0.027993 | 0.027993 | 0.0 | 2.41 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.05 Other | | 0.06313 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 82 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 : 1076109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076109 -514.92546 -514.92546 -172.56772 777.8685 270.38562 -1565.9573 -514.92546 0 1076200 -514.93209 -514.93209 13.5937 6.5625311 10.442152 23.776418 -514.93209 0 1076300 -514.93219 -514.93219 -0.40150029 0.38509903 -6.5650636 4.9754637 -514.93219 0 1076400 -514.9322 -514.9322 -0.91353986 -1.3803564 -0.86239518 -0.49786794 -514.9322 0 1076500 -514.9322 -514.9322 -0.0045250387 -0.034880041 0.012364824 0.0089401012 -514.9322 0 1076600 -514.9322 -514.9322 -4.0877045e-05 -4.9161318e-05 -1.9738679e-05 -5.3731137e-05 -514.9322 0 1076700 -514.9322 -514.9322 1.5780526e-09 -2.6585482e-08 -4.0181475e-09 3.5337787e-08 -514.9322 0 1076773 -514.9322 -514.9322 -1.3996664e-08 -2.3579661e-08 -1.0278749e-08 -8.1315821e-09 -514.9322 0 Loop time of 1.4791 on 1 procs for 664 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 = -514.925458269 -514.932195295 -514.932195295 Force two-norm initial, final = 1.46021 2.69101e-11 Force max component initial, final = 1.23721 1.86214e-11 Final line search alpha, max atom move = 1 1.86214e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1708 | 1.1708 | 1.1708 | 0.0 | 79.16 Neigh | 0.048773 | 0.048773 | 0.048773 | 0.0 | 3.30 Comm | 0.048689 | 0.048689 | 0.048689 | 0.0 | 3.29 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.05 Other | | 0.21 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 1076773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076773 -515.07182 -515.07182 -324.87214 611.78761 156.46348 -1742.8675 -515.07182 0 1076800 -515.07961 -515.07961 187.66225 157.23454 28.186489 377.56572 -515.07961 0 1076900 -515.08016 -515.08016 -15.182478 -43.901243 -27.895727 26.249536 -515.08016 0 1077000 -515.08017 -515.08017 -0.80899965 5.5345825 -3.6338701 -4.3277113 -515.08017 0 1077100 -515.08017 -515.08017 0.19677349 2.6572711 -2.3463228 0.27937214 -515.08017 0 1077200 -515.08017 -515.08017 0.0039626409 -0.015402894 0.015873224 0.011417592 -515.08017 0 1077300 -515.08017 -515.08017 -4.394843e-06 -6.5029478e-05 0.00015088059 -9.9035642e-05 -515.08017 0 1077400 -515.08017 -515.08017 -1.1561022e-07 1.3895466e-06 -1.3605129e-06 -3.758644e-07 -515.08017 0 1077451 -515.08017 -515.08017 2.0316352e-10 -6.2444801e-08 -1.531369e-07 2.1619119e-07 -515.08017 0 Loop time of 1.47534 on 1 procs for 678 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 = -515.071822478 -515.08016725 -515.08016725 Force two-norm initial, final = 1.53452 2.4197e-10 Force max component initial, final = 1.37683 1.70835e-10 Final line search alpha, max atom move = 1 1.70835e-10 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2526 | 1.2526 | 1.2526 | 0.0 | 84.90 Neigh | 0.089586 | 0.089586 | 0.089586 | 0.0 | 6.07 Comm | 0.021483 | 0.021483 | 0.021483 | 0.0 | 1.46 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.04 Other | | 0.1109 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077451 -515.21456 -515.21456 -512.23228 318.32772 37.774713 -1892.7993 -515.21456 0 1077500 -515.22369 -515.22369 -64.795596 3.0500876 18.43789 -215.87477 -515.22369 0 1077600 -515.22406 -515.22406 38.144474 64.362979 61.849076 -11.778634 -515.22406 0 1077700 -515.22413 -515.22413 10.617961 16.616094 17.253271 -2.0154806 -515.22413 0 1077800 -515.22414 -515.22414 5.0234952 8.0520272 8.0652108 -1.0467523 -515.22414 0 1077900 -515.22414 -515.22414 -0.65017436 -1.1272967 0.50712976 -1.3303561 -515.22414 0 1078000 -515.22414 -515.22414 -0.59174179 -0.070683754 -0.38905643 -1.3154852 -515.22414 0 1078100 -515.22414 -515.22414 -0.16555898 -0.20621871 -0.064553152 -0.22590509 -515.22414 0 1078200 -515.22414 -515.22414 -0.00017680369 -0.00088528635 -0.00096421727 0.0013190926 -515.22414 0 1078253 -515.22414 -515.22414 4.7422226e-07 -2.9438975e-05 -1.3183494e-05 4.4045136e-05 -515.22414 0 Loop time of 2.20328 on 1 procs for 802 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 = -515.214564416 -515.224143904 -515.224143904 Force two-norm initial, final = 1.59123 5.57325e-08 Force max component initial, final = 1.49498 3.47954e-08 Final line search alpha, max atom move = 1 3.47954e-08 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4933 | 1.4933 | 1.4933 | 0.0 | 67.78 Neigh | 0.50126 | 0.50126 | 0.50126 | 0.0 | 22.75 Comm | 0.088784 | 0.088784 | 0.088784 | 0.0 | 4.03 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.0091853 | 0.0091853 | 0.0091853 | 0.0 | 0.42 Other | | 0.1106 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 475 Dangerous builds = 396 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078253 -515.34734 -515.34734 -651.97322 1.9453596 -48.817747 -1909.0473 -515.34734 0 1078300 -515.35663 -515.35663 -40.301733 -97.410872 35.742861 -59.23719 -515.35663 0 1078400 -515.35699 -515.35699 -6.5105272 4.1479243 1.5170746 -25.19658 -515.35699 0 1078500 -515.35702 -515.35702 4.3655352 4.7303141 4.6830051 3.6832864 -515.35702 0 1078600 -515.35702 -515.35702 -0.54912142 0.63971058 0.77707326 -3.0641481 -515.35702 0 1078700 -515.35702 -515.35702 -0.33840308 -0.49352237 -0.19561664 -0.32607022 -515.35702 0 1078800 -515.35702 -515.35702 -0.037638618 -0.061589795 0.021130693 -0.07245675 -515.35702 0 1078900 -515.35702 -515.35702 -0.029762632 0.0078203878 -0.049982121 -0.047126165 -515.35702 0 1079000 -515.35702 -515.35702 -0.019054878 -0.025977892 -0.0091285955 -0.022058148 -515.35702 0 1079100 -515.35702 -515.35702 -5.4423299e-06 -5.1030778e-06 -5.8012331e-06 -5.4226787e-06 -515.35702 0 1079171 -515.35702 -515.35702 -5.8827121e-09 1.421882e-09 -1.9146805e-08 7.6787146e-11 -515.35702 0 Loop time of 2.19033 on 1 procs for 918 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 = -515.34734493 -515.357020759 -515.357020759 Force two-norm initial, final = 1.58278 4.26863e-11 Force max component initial, final = 1.50738 1.51134e-11 Final line search alpha, max atom move = 1 1.51134e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7184 | 1.7184 | 1.7184 | 0.0 | 78.45 Neigh | 0.2543 | 0.2543 | 0.2543 | 0.0 | 11.61 Comm | 0.049217 | 0.049217 | 0.049217 | 0.0 | 2.25 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.04 Other | | 0.1673 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 282 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079171 -515.46157 -515.46157 -706.59736 -246.1709 -102.74594 -1770.8752 -515.46157 0 1079200 -515.46944 -515.46944 -15.601277 161.3888 97.522222 -305.71485 -515.46944 0 1079300 -515.47004 -515.47004 2.4787615 -8.7101122 -0.40558011 16.551977 -515.47004 0 1079400 -515.47005 -515.47005 -0.19190299 2.9687846 2.6963913 -6.2408848 -515.47005 0 1079500 -515.47005 -515.47005 5.5270892 2.567761 1.8714762 12.14203 -515.47005 0 1079600 -515.47005 -515.47005 0.36039459 -0.72998984 1.0809537 0.73021997 -515.47005 0 1079700 -515.47005 -515.47005 -0.099027709 -0.38613516 0.021607541 0.067444491 -515.47005 0 1079800 -515.47005 -515.47005 -0.0039733337 0.10205611 0.34016509 -0.4541412 -515.47005 0 1079900 -515.47005 -515.47005 0.10584937 0.14085327 0.015131959 0.16156289 -515.47005 0 1080000 -515.47005 -515.47005 1.8552078e-06 0.0007511469 -0.0013754709 0.00062988967 -515.47005 0 1080100 -515.47005 -515.47005 8.3225584e-06 1.6934394e-05 1.7814082e-05 -9.7808003e-06 -515.47005 0 1080121 -515.47005 -515.47005 -8.1844159e-05 -0.0001229984 -0.0001314268 8.8927209e-06 -515.47005 0 Loop time of 2.08707 on 1 procs for 950 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 = -515.46156969 -515.470054097 -515.470054097 Force two-norm initial, final = 1.48368 1.42867e-07 Force max component initial, final = 1.39778 1.03701e-07 Final line search alpha, max atom move = 1 1.03701e-07 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7501 | 1.7501 | 1.7501 | 0.0 | 83.86 Neigh | 0.11805 | 0.11805 | 0.11805 | 0.0 | 5.66 Comm | 0.039148 | 0.039148 | 0.039148 | 0.0 | 1.88 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.05 Other | | 0.1785 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 148 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080121 -515.54581 -515.54581 -573.28067 -375.82329 -84.138296 -1259.8804 -515.54581 0 1080200 -515.55063 -515.55063 1.4622015 5.5721468 -0.63554095 -0.55000142 -515.55063 0 1080300 -515.55067 -515.55067 -10.248444 -16.449025 -4.314332 -9.9819739 -515.55067 0 1080400 -515.55068 -515.55068 7.9295868 5.1958975 10.329198 8.2636649 -515.55068 0 1080500 -515.55068 -515.55068 0.20796344 1.4096325 -0.23102333 -0.55471887 -515.55068 0 1080600 -515.55068 -515.55068 -0.010170605 -0.012247131 -0.0105649 -0.0076997838 -515.55068 0 1080700 -515.55068 -515.55068 -0.0012886092 -0.001809723 9.4656655e-05 -0.0021507614 -515.55068 0 1080800 -515.55068 -515.55068 -0.00019236193 -0.00022421795 -0.00040966177 5.6793919e-05 -515.55068 0 1080900 -515.55068 -515.55068 3.0788871e-08 1.5190463e-07 -7.1244075e-08 1.1706059e-08 -515.55068 0 1080912 -515.55068 -515.55068 1.0911912e-07 -3.2211958e-07 -4.9295915e-07 1.1424361e-06 -515.55068 0 Loop time of 1.68488 on 1 procs for 791 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 = -515.545808684 -515.550679666 -515.550679666 Force two-norm initial, final = 1.09404 1.14588e-09 Force max component initial, final = 0.994084 9.01421e-10 Final line search alpha, max atom move = 1 9.01421e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4267 | 1.4267 | 1.4267 | 0.0 | 84.68 Neigh | 0.056141 | 0.056141 | 0.056141 | 0.0 | 3.33 Comm | 0.092766 | 0.092766 | 0.092766 | 0.0 | 5.51 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.05 Other | | 0.1082 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 1080912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080912 -515.58372 -515.58372 -221.02677 -353.05575 17.859325 -327.8839 -515.58372 0 1081000 -515.58488 -515.58488 7.6214819 24.066302 -8.7095512 7.5076945 -515.58488 0 1081100 -515.58491 -515.58491 -7.3341391 5.9481332 -6.9285603 -21.02199 -515.58491 0 1081200 -515.58491 -515.58491 -0.088249531 -0.057343924 -0.073442199 -0.13396247 -515.58491 0 1081300 -515.58491 -515.58491 -6.3182833e-05 -0.0001001384 -5.7633136e-05 -3.1776962e-05 -515.58491 0 1081389 -515.58491 -515.58491 6.2559828e-07 5.7082693e-07 5.8438272e-07 7.2158518e-07 -515.58491 0 Loop time of 1.08766 on 1 procs for 477 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 = -515.583721902 -515.584913281 -515.584913281 Force two-norm initial, final = 0.420645 9.79872e-10 Force max component initial, final = 0.278493 5.69163e-10 Final line search alpha, max atom move = 1 5.69163e-10 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97764 | 0.97764 | 0.97764 | 0.0 | 89.88 Neigh | 0.034081 | 0.034081 | 0.034081 | 0.0 | 3.13 Comm | 0.015553 | 0.015553 | 0.015553 | 0.0 | 1.43 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.05 Other | | 0.05979 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 1081389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081389 -515.56818 -515.56818 166.32553 -321.63145 163.15211 657.45592 -515.56818 0 1081400 -515.56956 -515.56956 42.492805 36.70087 39.839375 50.938171 -515.56956 0 1081500 -515.56981 -515.56981 -1.7094798 13.902719 -9.6292658 -9.4018923 -515.56981 0 1081600 -515.56982 -515.56982 1.0025307 -4.2701021 1.004687 6.2730072 -515.56982 0 1081700 -515.56982 -515.56982 0.099651812 -0.6550613 0.36929744 0.58471929 -515.56982 0 1081800 -515.56982 -515.56982 0.019749816 0.021841303 0.015824707 0.021583438 -515.56982 0 1081822 -515.56982 -515.56982 4.8362101e-05 0.0002331986 -0.00013595649 4.7844194e-05 -515.56982 0 Loop time of 0.942682 on 1 procs for 433 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 = -515.568180302 -515.569821342 -515.569821342 Force two-norm initial, final = 0.630303 3.66212e-07 Force max component initial, final = 0.518553 1.83975e-07 Final line search alpha, max atom move = 1 1.83975e-07 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80878 | 0.80878 | 0.80878 | 0.0 | 85.80 Neigh | 0.04721 | 0.04721 | 0.04721 | 0.0 | 5.01 Comm | 0.013997 | 0.013997 | 0.013997 | 0.0 | 1.48 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.05 Other | | 0.07215 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 1081822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081822 -515.51184 -515.51184 349.05575 -430.24873 286.73617 1190.6798 -515.51184 0 1081900 -515.51521 -515.51521 9.7528244 20.867617 38.024227 -29.633371 -515.51521 0 1082000 -515.51522 -515.51522 0.95728563 2.1524569 -1.8793466 2.5987466 -515.51522 0 1082099 -515.51522 -515.51522 -0.013205932 -0.071537563 0.062922383 -0.031002615 -515.51522 0 Loop time of 0.637945 on 1 procs for 277 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 = -515.511839499 -515.515222551 -515.515222551 Force two-norm initial, final = 1.07286 8.61551e-05 Force max component initial, final = 0.939175 5.64492e-05 Final line search alpha, max atom move = 1 5.64492e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54624 | 0.54624 | 0.54624 | 0.0 | 85.62 Neigh | 0.032351 | 0.032351 | 0.032351 | 0.0 | 5.07 Comm | 0.0091517 | 0.0091517 | 0.0091517 | 0.0 | 1.43 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.04 Other | | 0.04987 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 1082099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082099 -515.42902 -515.42902 353.89927 -595.09258 361.87241 1294.918 -515.42902 0 1082100 -515.42934 -515.42934 -395.76257 -537.87386 -267.46378 -381.95008 -515.42934 0 1082200 -515.43303 -515.43303 -0.62752458 -1.1775258 4.3592143 -5.0642622 -515.43303 0 1082300 -515.43303 -515.43303 -0.034747038 -0.071071341 -0.076231669 0.043061896 -515.43303 0 1082400 -515.43303 -515.43303 0.023662793 0.020737357 0.031179719 0.019071304 -515.43303 0 1082500 -515.43303 -515.43303 -7.2093679e-05 -4.0411555e-05 -4.4185727e-05 -0.00013168376 -515.43303 0 1082600 -515.43303 -515.43303 -3.0010979e-06 -2.7828844e-06 -3.0432708e-06 -3.1771387e-06 -515.43303 0 1082645 -515.43303 -515.43303 1.042311e-08 1.1790844e-08 9.2857542e-09 1.0192733e-08 -515.43303 0 Loop time of 1.16017 on 1 procs for 546 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 = -515.429020324 -515.433030292 -515.433030292 Force two-norm initial, final = 1.21363 1.94537e-11 Force max component initial, final = 1.02153 9.30573e-12 Final line search alpha, max atom move = 1 9.30573e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94081 | 0.94081 | 0.94081 | 0.0 | 81.09 Neigh | 0.07886 | 0.07886 | 0.07886 | 0.0 | 6.80 Comm | 0.059843 | 0.059843 | 0.059843 | 0.0 | 5.16 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.05 Other | | 0.07999 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1082645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082645 -515.33046 -515.33046 363.21125 -630.89551 403.36801 1317.1612 -515.33046 0 1082700 -515.33457 -515.33457 -5.853265 2.6795482 -18.653363 -1.5859804 -515.33457 0 1082800 -515.33466 -515.33466 2.0342433 1.1455283 3.768948 1.1882535 -515.33466 0 1082900 -515.33466 -515.33466 0.45878484 0.15040723 1.2572392 -0.031291901 -515.33466 0 1083000 -515.33466 -515.33466 0.49560575 0.65918911 0.40983548 0.41779265 -515.33466 0 1083100 -515.33466 -515.33466 0.00034793244 -0.001113073 0.0019438644 0.00021300591 -515.33466 0 1083200 -515.33466 -515.33466 4.6519921e-06 1.3692967e-05 1.9039781e-05 -1.8776772e-05 -515.33466 0 1083300 -515.33466 -515.33466 -7.0176005e-09 -6.7836772e-08 1.3805996e-08 3.2977974e-08 -515.33466 0 1083325 -515.33466 -515.33466 1.8131914e-07 1.7306862e-07 1.8447604e-07 1.8641276e-07 -515.33466 0 Loop time of 1.49949 on 1 procs for 680 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 = -515.330458509 -515.334660118 -515.334660118 Force two-norm initial, final = 1.25191 2.48626e-10 Force max component initial, final = 1.03921 1.47056e-10 Final line search alpha, max atom move = 1 1.47056e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3025 | 1.3025 | 1.3025 | 0.0 | 86.86 Neigh | 0.059116 | 0.059116 | 0.059116 | 0.0 | 3.94 Comm | 0.024896 | 0.024896 | 0.024896 | 0.0 | 1.66 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.05 Other | | 0.1122 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 1083325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083325 -515.22683 -515.22683 342.92614 -585.01216 371.61389 1242.1767 -515.22683 0 1083400 -515.23072 -515.23072 -4.0122202 -6.4760947 -8.5321702 2.9716043 -515.23072 0 1083500 -515.23073 -515.23073 1.5770312 0.4772809 -1.5179352 5.7717478 -515.23073 0 1083600 -515.23073 -515.23073 -0.059394882 -0.1605 -0.12941405 0.1117294 -515.23073 0 1083700 -515.23073 -515.23073 0.055401912 0.073785854 0.0097490635 0.082670817 -515.23073 0 1083763 -515.23073 -515.23073 -6.3847134e-05 -0.001825344 -0.0026461796 0.0042799821 -515.23073 0 Loop time of 0.906748 on 1 procs for 438 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 = -515.226833843 -515.23072622 -515.23072622 Force two-norm initial, final = 1.18049 4.24114e-06 Force max component initial, final = 0.980191 3.37691e-06 Final line search alpha, max atom move = 1 3.37691e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82378 | 0.82378 | 0.82378 | 0.0 | 90.85 Neigh | 0.022055 | 0.022055 | 0.022055 | 0.0 | 2.43 Comm | 0.012815 | 0.012815 | 0.012815 | 0.0 | 1.41 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.05 Other | | 0.04759 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 1083763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083763 -515.12679 -515.12679 337.64371 -466.22409 294.69425 1184.461 -515.12679 0 1083800 -515.13021 -515.13021 28.492096 126.47876 5.4331189 -46.43559 -515.13021 0 1083900 -515.13028 -515.13028 -0.83662826 -4.8020378 -0.97750003 3.269653 -515.13028 0 1084000 -515.13028 -515.13028 1.0848714 1.620257 1.7753979 -0.14104061 -515.13028 0 1084100 -515.13028 -515.13028 0.098768537 0.22206228 0.085833702 -0.011590368 -515.13028 0 1084102 -515.13028 -515.13028 0.036431039 -0.11839262 -0.04470763 0.27239337 -515.13028 0 Loop time of 0.764312 on 1 procs for 339 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 = -515.126794669 -515.130276081 -515.130276081 Force two-norm initial, final = 1.08756 0.000252677 Force max component initial, final = 0.934778 0.000214953 Final line search alpha, max atom move = 1 0.000214953 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61467 | 0.61467 | 0.61467 | 0.0 | 80.42 Neigh | 0.045218 | 0.045218 | 0.045218 | 0.0 | 5.92 Comm | 0.044193 | 0.044193 | 0.044193 | 0.0 | 5.78 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.05 Other | | 0.05978 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 1084102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084102 -515.03827 -515.03827 355.27932 -280.90529 208.0123 1138.7309 -515.03827 0 1084200 -515.04124 -515.04124 -8.1841593 -6.3291158 3.9149137 -22.138276 -515.04124 0 1084300 -515.04125 -515.04125 -0.20422979 -1.8479034 0.37013508 0.86507896 -515.04125 0 1084400 -515.04125 -515.04125 0.12730418 0.53773202 1.5623915 -1.718211 -515.04125 0 1084500 -515.04125 -515.04125 0.016331499 0.069073105 0.044325023 -0.064403631 -515.04125 0 1084600 -515.04125 -515.04125 -0.010988081 -0.010304293 -0.016478282 -0.0061816692 -515.04125 0 1084700 -515.04125 -515.04125 7.2315543e-05 0.0012953765 0.00010510616 -0.001183536 -515.04125 0 1084796 -515.04125 -515.04125 -4.8552473e-06 -8.5918347e-06 -2.8986368e-06 -3.0752704e-06 -515.04125 0 Loop time of 1.47573 on 1 procs for 694 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 = -515.038265339 -515.041246445 -515.041246445 Force two-norm initial, final = 0.990643 7.93979e-09 Force max component initial, final = 0.89882 6.7836e-09 Final line search alpha, max atom move = 1 6.7836e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2654 | 1.2654 | 1.2654 | 0.0 | 85.74 Neigh | 0.044203 | 0.044203 | 0.044203 | 0.0 | 3.00 Comm | 0.036262 | 0.036262 | 0.036262 | 0.0 | 2.46 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.05 Other | | 0.129 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20306 ave 20306 max 20306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20306 Ave neighs/atom = 175.052 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 : 1084796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084796 -514.96751 -514.96751 415.60587 -6.0422158 146.73473 1106.1251 -514.96751 0 1084800 -514.96856 -514.96856 -672.82243 -1208.9122 -1245.0467 435.49155 -514.96856 0 1084900 -514.97 -514.97 5.949321 14.571464 -0.35489234 3.6313908 -514.97 0 1085000 -514.97001 -514.97001 -0.81346186 -0.56980201 -0.79313808 -1.0774455 -514.97001 0 1085100 -514.97001 -514.97001 -1.0701666 -2.3275789 0.10228242 -0.98520326 -514.97001 0 1085200 -514.97001 -514.97001 -0.053002167 -0.88021036 -0.017226892 0.73843075 -514.97001 0 1085300 -514.97001 -514.97001 -0.0023533878 -0.081450258 -0.045111293 0.11950139 -514.97001 0 1085305 -514.97001 -514.97001 -0.017927062 0.0054013194 0.0045086008 -0.063691105 -514.97001 0 Loop time of 1.1302 on 1 procs for 509 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 = -514.967513143 -514.970009507 -514.970009507 Force two-norm initial, final = 0.922012 5.16937e-05 Force max component initial, final = 0.873234 5.02805e-05 Final line search alpha, max atom move = 1 5.02805e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93214 | 0.93214 | 0.93214 | 0.0 | 82.48 Neigh | 0.073273 | 0.073273 | 0.073273 | 0.0 | 6.48 Comm | 0.049029 | 0.049029 | 0.049029 | 0.0 | 4.34 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.05 Other | | 0.07508 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20318 ave 20318 max 20318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20318 Ave neighs/atom = 175.155 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 : 1085305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085305 -514.91941 -514.91941 441.7859 228.11169 102.80637 994.43963 -514.91941 0 1085400 -514.92131 -514.92131 -2.5028545 -7.0693558 -0.47561892 0.036411246 -514.92131 0 1085500 -514.92131 -514.92131 4.4246517 3.4628419 0.24367898 9.5674342 -514.92131 0 1085600 -514.92131 -514.92131 0.22674003 0.069197456 0.30685593 0.3041667 -514.92131 0 1085700 -514.92131 -514.92131 -0.0078231598 0.0030281246 -0.033807165 0.0073095611 -514.92131 0 1085800 -514.92131 -514.92131 4.3793686e-06 8.0891209e-05 -0.00010928153 4.1528423e-05 -514.92131 0 1085816 -514.92131 -514.92131 -1.2991293e-05 -6.8997078e-06 -8.9595873e-06 -2.3114585e-05 -514.92131 0 Loop time of 1.07602 on 1 procs for 511 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 = -514.919407267 -514.921312094 -514.921312094 Force two-norm initial, final = 0.840704 2.03574e-08 Force max component initial, final = 0.785233 1.82525e-08 Final line search alpha, max atom move = 1 1.82525e-08 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90813 | 0.90813 | 0.90813 | 0.0 | 84.40 Neigh | 0.064606 | 0.064606 | 0.064606 | 0.0 | 6.00 Comm | 0.04302 | 0.04302 | 0.04302 | 0.0 | 4.00 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.05 Other | | 0.05969 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20138 ave 20138 max 20138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20138 Ave neighs/atom = 173.603 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 : 1085816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085816 -514.89729 -514.89729 344.17015 259.44103 63.23897 709.83044 -514.89729 0 1085900 -514.89831 -514.89831 -3.2480116 -1.5968838 -6.7836736 -1.3634774 -514.89831 0 1086000 -514.89832 -514.89832 0.070195182 -1.1962723 -0.46752698 1.8743848 -514.89832 0 1086100 -514.89832 -514.89832 0.54625811 0.60093925 0.66456365 0.37327142 -514.89832 0 1086200 -514.89832 -514.89832 -0.19797219 -0.51155077 -0.59124837 0.50888259 -514.89832 0 1086300 -514.89832 -514.89832 -0.014391013 -0.012687595 -0.0078423121 -0.022643133 -514.89832 0 1086369 -514.89832 -514.89832 0.0040407228 0.0037366674 0.0027169942 0.0056685067 -514.89832 0 Loop time of 1.15493 on 1 procs for 553 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 = -514.897289501 -514.898318549 -514.898318549 Force two-norm initial, final = 0.618797 1.0038e-05 Force max component initial, final = 0.560635 4.47727e-06 Final line search alpha, max atom move = 1 4.47727e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98336 | 0.98336 | 0.98336 | 0.0 | 85.15 Neigh | 0.048861 | 0.048861 | 0.048861 | 0.0 | 4.23 Comm | 0.029104 | 0.029104 | 0.029104 | 0.0 | 2.52 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.05 Other | | 0.09294 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 1086369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086369 -514.90055 -514.90055 40.994262 -20.491522 0.12138585 143.35292 -514.90055 0 1086400 -514.90087 -514.90087 3.0900225 14.100963 -13.290959 8.4600635 -514.90087 0 1086500 -514.9009 -514.9009 10.415027 11.122992 14.004792 6.117296 -514.9009 0 1086600 -514.90091 -514.90091 0.0057652097 -2.0004531 2.5943044 -0.57655568 -514.90091 0 1086700 -514.90091 -514.90091 0.31732291 0.65504781 0.76285018 -0.46592927 -514.90091 0 1086800 -514.90091 -514.90091 0.017709294 0.062023535 4.5436833e-05 -0.0089410895 -514.90091 0 1086832 -514.90091 -514.90091 0.045761888 0.098544402 0.0057565055 0.032984756 -514.90091 0 Loop time of 1.04042 on 1 procs for 463 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 = -514.900549206 -514.900911326 -514.900911326 Force two-norm initial, final = 0.15027 9.29083e-05 Force max component initial, final = 0.113244 7.78496e-05 Final line search alpha, max atom move = 1 7.78496e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79059 | 0.79059 | 0.79059 | 0.0 | 75.99 Neigh | 0.09404 | 0.09404 | 0.09404 | 0.0 | 9.04 Comm | 0.077308 | 0.077308 | 0.077308 | 0.0 | 7.43 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.05 Other | | 0.07783 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 1086832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086832 -514.92619 -514.92619 -220.37345 -254.13081 -51.465252 -355.5243 -514.92619 0 1086900 -514.92679 -514.92679 -0.69344141 2.7622727 0.84220153 -5.6847984 -514.92679 0 1087000 -514.92679 -514.92679 -0.88094207 1.1824912 -2.647397 -1.1779204 -514.92679 0 1087100 -514.92679 -514.92679 0.079787994 -0.51717873 0.56931535 0.18722736 -514.92679 0 1087200 -514.92679 -514.92679 -0.16053359 -0.15338194 -0.15423026 -0.17398858 -514.92679 0 1087244 -514.92679 -514.92679 -0.041897818 -0.059285648 -0.064624545 -0.0017832612 -514.92679 0 Loop time of 0.875588 on 1 procs for 412 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 = -514.92619361 -514.926791534 -514.926791534 Force two-norm initial, final = 0.375389 7.08985e-05 Force max component initial, final = 0.280859 5.10446e-05 Final line search alpha, max atom move = 1 5.10446e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72675 | 0.72675 | 0.72675 | 0.0 | 83.00 Neigh | 0.025098 | 0.025098 | 0.025098 | 0.0 | 2.87 Comm | 0.026737 | 0.026737 | 0.026737 | 0.0 | 3.05 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.04 Other | | 0.09656 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20150 ave 20150 max 20150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20150 Ave neighs/atom = 173.707 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 : 1087244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087244 -514.97201 -514.97201 -288.14061 -191.46141 -77.671802 -595.28863 -514.97201 0 1087300 -514.97321 -514.97321 -6.365371 1.8727767 -19.485797 -1.4830926 -514.97321 0 1087400 -514.97322 -514.97322 0.26664213 0.22505352 -0.084041115 0.65891397 -514.97322 0 1087500 -514.97322 -514.97322 -0.2987607 -0.44603368 -0.24855584 -0.20169258 -514.97322 0 1087600 -514.97322 -514.97322 0.1224216 0.095930876 -1.1096492 1.3809831 -514.97322 0 1087700 -514.97322 -514.97322 -0.0008442197 -0.010355235 6.9945247e-05 0.0077526303 -514.97322 0 1087743 -514.97322 -514.97322 0.0053924122 -0.00044477414 0.010769248 0.0058527631 -514.97322 0 Loop time of 1.09415 on 1 procs for 499 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 = -514.972011615 -514.973221835 -514.973221835 Force two-norm initial, final = 0.536776 9.75047e-06 Force max component initial, final = 0.470214 8.50501e-06 Final line search alpha, max atom move = 1 8.50501e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96256 | 0.96256 | 0.96256 | 0.0 | 87.97 Neigh | 0.051609 | 0.051609 | 0.051609 | 0.0 | 4.72 Comm | 0.016084 | 0.016084 | 0.016084 | 0.0 | 1.47 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.05 Other | | 0.06326 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 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 : 1087743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087743 -515.03487 -515.03487 -273.76434 22.082627 -116.17703 -727.19861 -515.03487 0 1087800 -515.03659 -515.03659 -14.349135 -25.436223 -24.455564 6.8443802 -515.03659 0 1087900 -515.03661 -515.03661 0.085238403 0.29177499 -0.11883335 0.082773571 -515.03661 0 1088000 -515.03661 -515.03661 0.1112996 0.018683273 0.55000094 -0.2347854 -515.03661 0 1088100 -515.03661 -515.03661 -0.0022105594 0.026141399 0.057904814 -0.090677891 -515.03661 0 1088200 -515.03661 -515.03661 -4.9445071e-05 0.00076675969 -0.00025973632 -0.00065535858 -515.03661 0 1088300 -515.03661 -515.03661 -5.4332089e-06 -8.4399001e-06 -5.6616747e-06 -2.198052e-06 -515.03661 0 1088400 -515.03661 -515.03661 -2.4106648e-08 -8.2136146e-08 4.9786357e-09 4.8375672e-09 -515.03661 0 1088415 -515.03661 -515.03661 1.7859287e-08 -1.0303002e-08 2.8334673e-08 3.554619e-08 -515.03661 0 Loop time of 1.42394 on 1 procs for 672 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 = -515.034872925 -515.03661189 -515.03661189 Force two-norm initial, final = 0.629518 7.90616e-11 Force max component initial, final = 0.574323 2.80735e-11 Final line search alpha, max atom move = 1 2.80735e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1813 | 1.1813 | 1.1813 | 0.0 | 82.96 Neigh | 0.066738 | 0.066738 | 0.066738 | 0.0 | 4.69 Comm | 0.026119 | 0.026119 | 0.026119 | 0.0 | 1.83 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.05 Other | | 0.149 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20286 ave 20286 max 20286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20286 Ave neighs/atom = 174.879 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 : 1088415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088415 -515.11132 -515.11132 -289.66923 194.64619 -179.62921 -884.02468 -515.11132 0 1088500 -515.11373 -515.11373 -18.822503 -16.523451 -27.957878 -11.98618 -515.11373 0 1088600 -515.11375 -515.11375 -5.7570272 1.7986862 3.2598406 -22.329608 -515.11375 0 1088700 -515.11376 -515.11376 3.6200428 5.0377394 4.766163 1.0562261 -515.11376 0 1088800 -515.11376 -515.11376 0.085544719 -0.065346561 -2.4209802 2.7429609 -515.11376 0 1088871 -515.11376 -515.11376 0.07854292 0.12050655 0.055737106 0.059385105 -515.11376 0 Loop time of 1.14144 on 1 procs for 456 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 = -515.111316237 -515.113758207 -515.113758207 Force two-norm initial, final = 0.780318 0.000118052 Force max component initial, final = 0.698084 9.51386e-05 Final line search alpha, max atom move = 1 9.51386e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86342 | 0.86342 | 0.86342 | 0.0 | 75.64 Neigh | 0.17154 | 0.17154 | 0.17154 | 0.0 | 15.03 Comm | 0.039999 | 0.039999 | 0.039999 | 0.0 | 3.50 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.04 Other | | 0.0659 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20146 ave 20146 max 20146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20146 Ave neighs/atom = 173.672 Neighbor list builds = 218 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088871 -515.1978 -515.1978 -319.83488 320.65343 -260.51116 -1019.6469 -515.1978 0 1088900 -515.2008 -515.2008 -23.533175 37.979145 -54.103803 -54.474868 -515.2008 0 1089000 -515.20091 -515.20091 2.9808388 -14.992904 1.4316919 22.503728 -515.20091 0 1089100 -515.20092 -515.20092 0.57385873 -2.305718 7.2374392 -3.210145 -515.20092 0 1089200 -515.20092 -515.20092 0.73867169 1.1652676 1.0467137 0.0040337372 -515.20092 0 1089300 -515.20092 -515.20092 -0.002981539 -0.0093234872 0.0060116504 -0.0056327804 -515.20092 0 1089400 -515.20092 -515.20092 -6.7443479e-05 0.00034470524 -8.8667211e-05 -0.00045836846 -515.20092 0 1089469 -515.20092 -515.20092 0.00011808716 0.00016356844 0.00011188472 7.8808319e-05 -515.20092 0 Loop time of 1.30792 on 1 procs for 598 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 = -515.197795675 -515.200922528 -515.200922528 Force two-norm initial, final = 0.921691 1.6922e-07 Force max component initial, final = 0.805065 1.29106e-07 Final line search alpha, max atom move = 1 1.29106e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0906 | 1.0906 | 1.0906 | 0.0 | 83.38 Neigh | 0.12034 | 0.12034 | 0.12034 | 0.0 | 9.20 Comm | 0.019442 | 0.019442 | 0.019442 | 0.0 | 1.49 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.04 Other | | 0.07683 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 104 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 : 1089469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089469 -515.28883 -515.28883 -319.48134 449.8015 -314.69802 -1093.5475 -515.28883 0 1089500 -515.29218 -515.29218 -50.116186 26.47926 -9.5243083 -167.30351 -515.29218 0 1089600 -515.29234 -515.29234 -18.141617 -23.096794 -56.948942 25.620885 -515.29234 0 1089700 -515.29235 -515.29235 0.25736116 2.1314662 0.73085381 -2.0902365 -515.29235 0 1089800 -515.29235 -515.29235 -0.20008268 -0.05106228 -1.7791002 1.2299144 -515.29235 0 1089900 -515.29235 -515.29235 0.0049038167 0.0053096226 0.0039333854 0.0054684421 -515.29235 0 1090000 -515.29235 -515.29235 1.0719576e-06 2.3014921e-06 -3.9149425e-06 4.8293233e-06 -515.29235 0 1090100 -515.29235 -515.29235 1.784153e-07 1.158792e-07 1.7616389e-07 2.4320281e-07 -515.29235 0 1090145 -515.29235 -515.29235 -1.1586578e-08 -1.3346745e-08 -9.883186e-09 -1.1529805e-08 -515.29235 0 Loop time of 1.42048 on 1 procs for 676 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 = -515.288832367 -515.292353405 -515.292353405 Force two-norm initial, final = 1.0172 2.25801e-11 Force max component initial, final = 0.863275 1.05323e-11 Final line search alpha, max atom move = 1 1.05323e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1296 | 1.1296 | 1.1296 | 0.0 | 79.52 Neigh | 0.10402 | 0.10402 | 0.10402 | 0.0 | 7.32 Comm | 0.070855 | 0.070855 | 0.070855 | 0.0 | 4.99 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.05 Other | | 0.1152 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 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 : 1090145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090145 -515.37606 -515.37606 -299.02102 538.62534 -317.30394 -1118.3845 -515.37606 0 1090200 -515.37956 -515.37956 35.452248 50.40955 -9.1721631 65.119358 -515.37956 0 1090300 -515.37966 -515.37966 2.4029127 13.37284 -0.33962119 -5.8244803 -515.37966 0 1090400 -515.37967 -515.37967 1.1659632 3.4313663 -1.3944773 1.4610006 -515.37967 0 1090500 -515.37967 -515.37967 -0.18351167 0.27784191 -0.14869838 -0.67967854 -515.37967 0 1090600 -515.37967 -515.37967 -0.13138277 -0.22696137 -0.062833152 -0.10435379 -515.37967 0 1090700 -515.37967 -515.37967 -0.0034763848 0.003249069 -0.0087132203 -0.0049650029 -515.37967 0 1090775 -515.37967 -515.37967 7.0834549e-06 1.2728716e-05 7.7760801e-06 7.4556816e-07 -515.37967 0 Loop time of 1.32875 on 1 procs for 630 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 = -515.376055066 -515.379666817 -515.379666817 Force two-norm initial, final = 1.05839 7.53377e-08 Force max component initial, final = 0.882741 1.68381e-08 Final line search alpha, max atom move = 1 1.68381e-08 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0765 | 1.0765 | 1.0765 | 0.0 | 81.02 Neigh | 0.11796 | 0.11796 | 0.11796 | 0.0 | 8.88 Comm | 0.021726 | 0.021726 | 0.021726 | 0.0 | 1.64 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.04 Other | | 0.1118 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 146 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090775 -515.44886 -515.44886 -259.79882 543.65739 -268.56251 -1054.4913 -515.44886 0 1090800 -515.4519 -515.4519 28.986428 -106.6751 137.11471 56.519668 -515.4519 0 1090900 -515.45215 -515.45215 -1.1955145 -8.2886097 -1.7657107 6.467777 -515.45215 0 1091000 -515.45215 -515.45215 -2.2776592 -0.026380823 -2.5945387 -4.2120581 -515.45215 0 1091100 -515.45215 -515.45215 0.029128858 0.13477441 0.45915192 -0.50653976 -515.45215 0 1091200 -515.45215 -515.45215 0.0077958048 -0.012637879 0.04135524 -0.0053299466 -515.45215 0 1091300 -515.45215 -515.45215 0.00020539915 0.0028921004 -0.0018708514 -0.00040505147 -515.45215 0 1091302 -515.45215 -515.45215 0.0023470666 0.0027028052 0.011724678 -0.0073862832 -515.45215 0 Loop time of 1.12167 on 1 procs for 527 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 = -515.448864674 -515.452154357 -515.452154357 Force two-norm initial, final = 1.00216 1.13451e-05 Force max component initial, final = 0.832186 9.25286e-06 Final line search alpha, max atom move = 1 9.25286e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94017 | 0.94017 | 0.94017 | 0.0 | 83.82 Neigh | 0.071151 | 0.071151 | 0.071151 | 0.0 | 6.34 Comm | 0.032499 | 0.032499 | 0.032499 | 0.0 | 2.90 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.05 Other | | 0.0772 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20058 ave 20058 max 20058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20058 Ave neighs/atom = 172.914 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 : 1091302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091302 -515.49665 -515.49665 -228.50033 450.62512 -209.03217 -927.09395 -515.49665 0 1091400 -515.49921 -515.49921 -37.747871 -9.433664 -51.023274 -52.786676 -515.49921 0 1091500 -515.49924 -515.49924 -0.31956398 -0.23142927 -1.7839248 1.0566622 -515.49924 0 1091600 -515.49924 -515.49924 -0.86067576 0.4457979 -2.6717252 -0.35609997 -515.49924 0 1091700 -515.49924 -515.49924 0.10993634 -0.25202926 0.56332296 0.018515337 -515.49924 0 1091800 -515.49924 -515.49924 0.036706909 0.046926668 0.009642747 0.053551312 -515.49924 0 1091900 -515.49924 -515.49924 0.00031917739 0.00039034116 0.0011455315 -0.00057834045 -515.49924 0 1092000 -515.49924 -515.49924 3.2070439e-05 -2.0726008e-05 8.4085958e-05 3.2851369e-05 -515.49924 0 1092100 -515.49924 -515.49924 2.2212219e-08 4.2762635e-07 -4.185526e-07 5.7562908e-08 -515.49924 0 1092150 -515.49924 -515.49924 -3.0532411e-08 -4.8921117e-08 -2.8737352e-08 -1.3938763e-08 -515.49924 0 Loop time of 1.71026 on 1 procs for 848 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 = -515.496653864 -515.499242764 -515.499242764 Force two-norm initial, final = 0.865681 4.63162e-11 Force max component initial, final = 0.731548 3.85875e-11 Final line search alpha, max atom move = 1 3.85875e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4176 | 1.4176 | 1.4176 | 0.0 | 82.89 Neigh | 0.094451 | 0.094451 | 0.094451 | 0.0 | 5.52 Comm | 0.048954 | 0.048954 | 0.048954 | 0.0 | 2.86 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.05 Other | | 0.1482 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 1092150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092150 -515.50944 -515.50944 -36.768981 432.64871 -133.09626 -409.8594 -515.50944 0 1092200 -515.51046 -515.51046 30.54573 12.714465 -19.536742 98.459466 -515.51046 0 1092300 -515.51051 -515.51051 -21.525507 -12.313383 -11.28302 -40.980118 -515.51051 0 1092400 -515.51053 -515.51053 10.712883 15.254607 15.113666 1.7703754 -515.51053 0 1092500 -515.51054 -515.51054 4.3531701 -0.67543031 -0.69672112 14.431662 -515.51054 0 1092600 -515.51054 -515.51054 0.62996386 0.24031966 0.74877844 0.90079347 -515.51054 0 1092700 -515.51054 -515.51054 0.029047535 0.026652055 -0.018347063 0.078837612 -515.51054 0 1092800 -515.51054 -515.51054 0.0025299843 0.0019773535 0.0029929468 0.0026196526 -515.51054 0 1092900 -515.51054 -515.51054 -1.9080693e-07 -9.4766116e-06 1.3433148e-05 -4.528957e-06 -515.51054 0 1092978 -515.51054 -515.51054 3.2077863e-08 3.7087165e-08 5.9315965e-08 -1.6954139e-10 -515.51054 0 Loop time of 1.94515 on 1 procs for 828 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 = -515.509435808 -515.510541741 -515.510541741 Force two-norm initial, final = 0.506751 6.28369e-11 Force max component initial, final = 0.34135 4.6802e-11 Final line search alpha, max atom move = 1 4.6802e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4869 | 1.4869 | 1.4869 | 0.0 | 76.44 Neigh | 0.25709 | 0.25709 | 0.25709 | 0.0 | 13.22 Comm | 0.071366 | 0.071366 | 0.071366 | 0.0 | 3.67 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.04 Other | | 0.1287 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 Neighbor list builds = 273 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092978 -515.47719 -515.47719 296.01736 489.70324 -60.483174 458.832 -515.47719 0 1093000 -515.47864 -515.47864 -4.8277691 -22.437614 -10.918449 18.872756 -515.47864 0 1093100 -515.47878 -515.47878 7.2991576 6.9538223 8.6160547 6.3275959 -515.47878 0 1093200 -515.4788 -515.4788 -1.1384741 -0.65498402 -1.4211223 -1.339316 -515.4788 0 1093300 -515.4788 -515.4788 0.066553442 -0.075460233 -0.033757813 0.30887837 -515.4788 0 1093400 -515.4788 -515.4788 -0.00066103879 -0.0012095809 -0.0013371128 0.0005635773 -515.4788 0 1093500 -515.4788 -515.4788 -3.4900827e-06 -4.0383831e-07 2.5973367e-05 -3.6039777e-05 -515.4788 0 1093589 -515.4788 -515.4788 -1.4950974e-07 -1.8890839e-07 -7.0997525e-08 -1.886233e-07 -515.4788 0 Loop time of 1.28813 on 1 procs for 611 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 = -515.477186819 -515.478804396 -515.478804396 Force two-norm initial, final = 0.571218 2.19923e-10 Force max component initial, final = 0.386355 1.49044e-10 Final line search alpha, max atom move = 1 1.49044e-10 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0645 | 1.0645 | 1.0645 | 0.0 | 82.64 Neigh | 0.055586 | 0.055586 | 0.055586 | 0.0 | 4.32 Comm | 0.023298 | 0.023298 | 0.023298 | 0.0 | 1.81 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.05 Other | | 0.144 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20054 ave 20054 max 20054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20054 Ave neighs/atom = 172.879 Neighbor list builds = 68 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 : 1093589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093589 -515.40259 -515.40259 565.80764 466.93897 -24.475117 1254.9591 -515.40259 0 1093600 -515.40695 -515.40695 41.600574 67.068305 5.9392434 51.794174 -515.40695 0 1093700 -515.40764 -515.40764 0.96282039 1.4301157 0.64023077 0.81811468 -515.40764 0 1093800 -515.40765 -515.40765 0.31880452 3.4499365 -2.2739202 -0.21960271 -515.40765 0 1093900 -515.40765 -515.40765 -1.0148636 -2.0480928 0.41021138 -1.4067093 -515.40765 0 1094000 -515.40765 -515.40765 0.0035220744 0.0028177298 0.010866952 -0.0031184584 -515.40765 0 1094029 -515.40765 -515.40765 -0.010142399 0.0020183746 -0.044816133 0.01237056 -515.40765 0 Loop time of 0.935653 on 1 procs for 440 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 = -515.402590723 -515.407650503 -515.407650503 Force two-norm initial, final = 1.12411 3.76421e-05 Force max component initial, final = 0.990267 3.53754e-05 Final line search alpha, max atom move = 1 3.53754e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72577 | 0.72577 | 0.72577 | 0.0 | 77.57 Neigh | 0.036189 | 0.036189 | 0.036189 | 0.0 | 3.87 Comm | 0.013544 | 0.013544 | 0.013544 | 0.0 | 1.45 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.04 Other | | 0.1596 | | | 17.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20050 ave 20050 max 20050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20050 Ave neighs/atom = 172.845 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 : 1094029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094029 -515.29873 -515.29873 619.37579 257.35789 -44.657701 1645.4272 -515.29873 0 1094100 -515.30656 -515.30656 1.810149 1.4956526 12.714757 -8.7799626 -515.30656 0 1094200 -515.3066 -515.3066 1.9124554 6.8860157 -4.5645204 3.4158711 -515.3066 0 1094300 -515.3066 -515.3066 0.85608918 -0.79083253 0.73998011 2.6191199 -515.3066 0 1094400 -515.3066 -515.3066 0.047562348 -0.37581636 0.89929066 -0.38078726 -515.3066 0 1094500 -515.3066 -515.3066 -0.05213033 -0.062102446 -0.061584606 -0.032703939 -515.3066 0 1094600 -515.3066 -515.3066 8.1447192e-05 0.0020856795 0.0036214919 -0.0054628298 -515.3066 0 1094605 -515.3066 -515.3066 0.000703361 0.00091728501 0.00059190535 0.00060089266 -515.3066 0 Loop time of 1.21359 on 1 procs for 576 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 = -515.298732862 -515.306604703 -515.306604703 Force two-norm initial, final = 1.40257 1.49796e-06 Force max component initial, final = 1.29876 7.24285e-07 Final line search alpha, max atom move = 1 7.24285e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94646 | 0.94646 | 0.94646 | 0.0 | 77.99 Neigh | 0.13825 | 0.13825 | 0.13825 | 0.0 | 11.39 Comm | 0.017503 | 0.017503 | 0.017503 | 0.0 | 1.44 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.04 Other | | 0.1107 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 1094605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094605 -515.17403 -515.17403 508.46172 -90.633862 -98.352917 1714.372 -515.17403 0 1094700 -515.18245 -515.18245 13.774355 5.5181006 17.541894 18.263072 -515.18245 0 1094800 -515.18247 -515.18247 -0.72909105 13.428944 8.4971536 -24.113371 -515.18247 0 1094900 -515.18247 -515.18247 -4.0100646 -4.3759415 -4.0671627 -3.5870897 -515.18247 0 1095000 -515.18247 -515.18247 1.5738339 0.55072044 2.3443331 1.8264482 -515.18247 0 1095100 -515.18247 -515.18247 0.010891812 -0.028294518 0.017745877 0.043224077 -515.18247 0 1095200 -515.18247 -515.18247 0.0013425809 0.0031761531 -0.00073311086 0.0015847005 -515.18247 0 1095300 -515.18247 -515.18247 1.5010703e-05 5.7916431e-05 -2.4010271e-05 1.1125948e-05 -515.18247 0 1095400 -515.18247 -515.18247 6.4239008e-08 1.1945263e-07 1.0592104e-07 -3.2656649e-08 -515.18247 0 1095436 -515.18247 -515.18247 -2.818982e-08 1.1333915e-07 2.7999771e-08 -2.2590838e-07 -515.18247 0 Loop time of 1.78679 on 1 procs for 831 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 = -515.174032493 -515.182471865 -515.182471865 Force two-norm initial, final = 1.45224 2.14839e-10 Force max component initial, final = 1.35359 1.78341e-10 Final line search alpha, max atom move = 1 1.78341e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4433 | 1.4433 | 1.4433 | 0.0 | 80.77 Neigh | 0.091945 | 0.091945 | 0.091945 | 0.0 | 5.15 Comm | 0.059343 | 0.059343 | 0.059343 | 0.0 | 3.32 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.05 Other | | 0.1913 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 126 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 : 1095436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095436 -515.03433 -515.03433 377.94313 -449.89143 -151.44203 1735.1629 -515.03433 0 1095500 -515.04263 -515.04263 -34.155156 47.918285 -34.380974 -116.00278 -515.04263 0 1095600 -515.04279 -515.04279 0.54616022 1.149171 1.1211842 -0.63187448 -515.04279 0 1095700 -515.04279 -515.04279 0.49736486 1.0012571 0.4603173 0.030520235 -515.04279 0 1095800 -515.04279 -515.04279 -0.0022942396 -0.0099474182 -0.0014367435 0.0045014428 -515.04279 0 1095900 -515.04279 -515.04279 -0.0032972987 0.0017219677 -0.0013906907 -0.010223173 -515.04279 0 1096000 -515.04279 -515.04279 -1.2513523e-05 -1.0560088e-05 -1.4712478e-05 -1.2268003e-05 -515.04279 0 1096100 -515.04279 -515.04279 -4.1694332e-08 -3.0637076e-09 -7.7241942e-08 -4.4777346e-08 -515.04279 0 1096117 -515.04279 -515.04279 1.3738878e-08 2.33959e-08 -2.1004936e-09 1.9921227e-08 -515.04279 0 Loop time of 1.42311 on 1 procs for 681 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 = -515.034331193 -515.042790699 -515.042790699 Force two-norm initial, final = 1.51286 3.16663e-11 Force max component initial, final = 1.37034 1.84852e-11 Final line search alpha, max atom move = 1 1.84852e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1891 | 1.1891 | 1.1891 | 0.0 | 83.56 Neigh | 0.059757 | 0.059757 | 0.059757 | 0.0 | 4.20 Comm | 0.069405 | 0.069405 | 0.069405 | 0.0 | 4.88 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.05 Other | | 0.104 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1096117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096117 -514.8884 -514.8884 224.7103 -758.05199 -225.58877 1657.7717 -514.8884 0 1096200 -514.89598 -514.89598 -26.022444 -58.314414 66.971969 -86.724885 -514.89598 0 1096300 -514.89602 -514.89602 0.22223204 0.28193575 -0.063057136 0.44781751 -514.89602 0 1096400 -514.89602 -514.89602 0.16064875 0.19249108 0.13213588 0.15731928 -514.89602 0 1096500 -514.89602 -514.89602 -0.14262063 -0.11870021 -0.16863391 -0.14052776 -514.89602 0 1096585 -514.89602 -514.89602 -2.9648696e-05 -0.00026521313 0.0053316179 -0.0051553509 -514.89602 0 Loop time of 0.991195 on 1 procs for 468 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 = -514.88839651 -514.89601634 -514.89601634 Force two-norm initial, final = 1.53314 5.9032e-06 Force max component initial, final = 1.30947 4.2118e-06 Final line search alpha, max atom move = 1 4.2118e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80407 | 0.80407 | 0.80407 | 0.0 | 81.12 Neigh | 0.028132 | 0.028132 | 0.028132 | 0.0 | 2.84 Comm | 0.014371 | 0.014371 | 0.014371 | 0.0 | 1.45 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.020523 | 0.020523 | 0.020523 | 0.0 | 2.07 Other | | 0.124 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1096585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096585 -514.74452 -514.74452 108.08479 -881.48871 -307.37205 1513.1151 -514.74452 0 1096600 -514.7504 -514.7504 -118.75504 137.26669 -109.64339 -383.88843 -514.7504 0 1096700 -514.75086 -514.75086 18.938675 18.029759 17.119741 21.666526 -514.75086 0 1096800 -514.75086 -514.75086 -0.034773921 -0.44841425 1.5562696 -1.2121771 -514.75086 0 1096900 -514.75086 -514.75086 0.06792932 0.38286915 -0.1426519 -0.036429285 -514.75086 0 1097000 -514.75086 -514.75086 0.00014617054 -0.0023089847 -0.0023109813 0.0050584776 -514.75086 0 1097051 -514.75086 -514.75086 -3.3090049e-05 0.00015307214 0.00028054063 -0.00053288291 -514.75086 0 Loop time of 0.996467 on 1 procs for 466 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 = -514.744515534 -514.750863798 -514.750863798 Force two-norm initial, final = 1.4762 1.281e-06 Force max component initial, final = 1.19536 4.20844e-07 Final line search alpha, max atom move = 1 4.20844e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80997 | 0.80997 | 0.80997 | 0.0 | 81.28 Neigh | 0.037236 | 0.037236 | 0.037236 | 0.0 | 3.74 Comm | 0.014264 | 0.014264 | 0.014264 | 0.0 | 1.43 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.05 Other | | 0.1344 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1097051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097051 -514.60986 -514.60986 122.54981 -732.67041 -336.79636 1437.1162 -514.60986 0 1097100 -514.61518 -514.61518 1.0203657 -19.647611 55.760145 -33.051436 -514.61518 0 1097200 -514.61538 -514.61538 1.2773404 0.18251752 -1.0487176 4.6982214 -514.61538 0 1097300 -514.61538 -514.61538 2.1528322 2.4967518 1.651405 2.3103398 -514.61538 0 1097400 -514.61538 -514.61538 -0.61794938 -1.2520781 -0.28294662 -0.31882344 -514.61538 0 1097500 -514.61538 -514.61538 0.12947376 0.36659124 0.10109387 -0.079263836 -514.61538 0 1097576 -514.61538 -514.61538 0.0017849385 0.0047702433 -0.0082317679 0.0088163402 -514.61538 0 Loop time of 1.11127 on 1 procs for 525 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 = -514.609864816 -514.615379428 -514.615379428 Force two-norm initial, final = 1.36875 1.21753e-05 Force max component initial, final = 1.1354 6.96357e-06 Final line search alpha, max atom move = 1 6.96357e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96027 | 0.96027 | 0.96027 | 0.0 | 86.41 Neigh | 0.052606 | 0.052606 | 0.052606 | 0.0 | 4.73 Comm | 0.052928 | 0.052928 | 0.052928 | 0.0 | 4.76 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.05 Other | | 0.04485 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 1097576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097576 -514.49139 -514.49139 210.16379 -442.64795 -306.93276 1380.0721 -514.49139 0 1097600 -514.49597 -514.49597 63.867678 18.439468 96.668457 76.49511 -514.49597 0 1097700 -514.49629 -514.49629 -2.1138866 0.67177777 -2.2493943 -4.7640432 -514.49629 0 1097800 -514.49629 -514.49629 0.64253577 0.52277072 0.38312194 1.0217147 -514.49629 0 1097900 -514.49629 -514.49629 0.19324314 0.51076388 0.16260507 -0.093639538 -514.49629 0 1098000 -514.49629 -514.49629 0.015891487 -0.28839174 0.20222923 0.13383697 -514.49629 0 1098100 -514.49629 -514.49629 0.0019698337 0.008421572 -0.0015906752 -0.00092139554 -514.49629 0 1098200 -514.49629 -514.49629 9.7362668e-05 0.00011469668 0.00012165087 5.5740449e-05 -514.49629 0 1098300 -514.49629 -514.49629 -4.3477721e-08 -2.1285927e-07 1.6979641e-07 -8.7370306e-08 -514.49629 0 1098304 -514.49629 -514.49629 2.2107553e-07 4.6670122e-06 -4.4289708e-06 4.2518516e-07 -514.49629 0 Loop time of 1.44647 on 1 procs for 728 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 = -514.491390748 -514.496294987 -514.496294987 Force two-norm initial, final = 1.23541 5.62934e-09 Force max component initial, final = 1.09044 3.68861e-09 Final line search alpha, max atom move = 1 3.68861e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1745 | 1.1745 | 1.1745 | 0.0 | 81.20 Neigh | 0.02628 | 0.02628 | 0.02628 | 0.0 | 1.82 Comm | 0.033296 | 0.033296 | 0.033296 | 0.0 | 2.30 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.05 Other | | 0.2115 | | | 14.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 1098304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098304 -514.55728 -514.55728 -245.55597 72.861119 207.59318 -1017.1222 -514.55728 0 1098400 -514.55983 -514.55983 -4.1122026 -2.7394227 -8.7040586 -0.89312638 -514.55983 0 1098500 -514.55984 -514.55984 1.1682481 1.3841441 3.3502982 -1.229698 -514.55984 0 1098600 -514.55984 -514.55984 -0.32947329 -0.71862516 -0.85303701 0.5832423 -514.55984 0 1098700 -514.55984 -514.55984 0.086979668 -0.043510583 0.1588455 0.14560409 -514.55984 0 1098800 -514.55984 -514.55984 0.014593502 0.0097565642 0.028120358 0.0059035836 -514.55984 0 1098832 -514.55984 -514.55984 -0.0075163034 -0.0027155027 -0.0093451943 -0.010488213 -514.55984 0 Loop time of 1.14275 on 1 procs for 528 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 = -514.557280695 -514.559840854 -514.559840854 Force two-norm initial, final = 0.861809 1.34593e-05 Force max component initial, final = 0.803792 8.289e-06 Final line search alpha, max atom move = 1 8.289e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95245 | 0.95245 | 0.95245 | 0.0 | 83.35 Neigh | 0.076509 | 0.076509 | 0.076509 | 0.0 | 6.70 Comm | 0.026107 | 0.026107 | 0.026107 | 0.0 | 2.28 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.05 Other | | 0.08703 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 57 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 : 1098832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098832 -514.45748 -514.45748 264.87911 -191.37327 -275.71734 1261.7279 -514.45748 0 1098900 -514.46146 -514.46146 50.973022 25.462583 81.068669 46.387812 -514.46146 0 1099000 -514.46152 -514.46152 -3.2676849 -2.7937028 -0.075174085 -6.9341779 -514.46152 0 1099100 -514.46152 -514.46152 0.24470166 0.25413787 0.11493844 0.36502868 -514.46152 0 1099200 -514.46152 -514.46152 0.040036955 0.093905636 0.25436491 -0.22815968 -514.46152 0 1099300 -514.46152 -514.46152 0.00023506766 0.00014489785 -0.00016579368 0.00072609882 -514.46152 0 1099400 -514.46152 -514.46152 1.2307799e-06 5.1588324e-06 -7.1714329e-06 5.7049403e-06 -514.46152 0 1099463 -514.46152 -514.46152 -2.1541691e-06 -8.581491e-07 -3.1130558e-06 -2.4913025e-06 -514.46152 0 Loop time of 1.33135 on 1 procs for 631 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 = -514.457483481 -514.461517791 -514.461517791 Force two-norm initial, final = 1.08997 3.44981e-09 Force max component initial, final = 0.996905 2.46033e-09 Final line search alpha, max atom move = 1 2.46033e-09 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1141 | 1.1141 | 1.1141 | 0.0 | 83.68 Neigh | 0.1025 | 0.1025 | 0.1025 | 0.0 | 7.70 Comm | 0.044953 | 0.044953 | 0.044953 | 0.0 | 3.38 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.05 Other | | 0.069 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1099463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099463 -514.38634 -514.38634 276.17385 -67.804756 -239.93236 1136.2587 -514.38634 0 1099500 -514.38934 -514.38934 28.977571 40.369886 33.365212 13.197615 -514.38934 0 1099600 -514.38947 -514.38947 4.5731286 12.423648 -2.9363425 4.2320802 -514.38947 0 1099700 -514.38947 -514.38947 -1.0475866 0.57473267 -1.8611787 -1.8563139 -514.38947 0 1099800 -514.38947 -514.38947 -0.47684386 -1.3084092 0.23893132 -0.36105375 -514.38947 0 1099900 -514.38947 -514.38947 0.020967633 0.036214515 -0.081132087 0.10782047 -514.38947 0 1100000 -514.38947 -514.38947 0.0050869511 0.027005454 -0.00062858214 -0.011116018 -514.38947 0 1100100 -514.38947 -514.38947 0.00099684796 -0.0003128832 0.0021286944 0.0011747327 -514.38947 0 1100200 -514.38947 -514.38947 2.5688888e-07 2.7760276e-06 2.5568659e-06 -4.5622269e-06 -514.38947 0 1100264 -514.38947 -514.38947 -1.8763839e-07 -1.4360075e-07 -1.9929699e-07 -2.2001743e-07 -514.38947 0 Loop time of 1.68224 on 1 procs for 801 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 = -514.386344267 -514.389474007 -514.389474007 Force two-norm initial, final = 0.967671 2.73634e-10 Force max component initial, final = 0.897952 1.73863e-10 Final line search alpha, max atom move = 1 1.73863e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4455 | 1.4455 | 1.4455 | 0.0 | 85.93 Neigh | 0.060261 | 0.060261 | 0.060261 | 0.0 | 3.58 Comm | 0.047994 | 0.047994 | 0.047994 | 0.0 | 2.85 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.05 Other | | 0.1275 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1100264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100264 -514.34275 -514.34275 190.41622 -74.51998 -214.58625 860.35489 -514.34275 0 1100300 -514.34446 -514.34446 -7.7605157 -9.2255219 -17.887066 3.8310406 -514.34446 0 1100400 -514.34452 -514.34452 -2.3674727 -0.79156839 -2.3724665 -3.9383831 -514.34452 0 1100500 -514.34452 -514.34452 -0.30643372 -0.51308172 0.19512267 -0.60134212 -514.34452 0 1100600 -514.34452 -514.34452 -0.97287467 -0.34811478 -1.154458 -1.4160512 -514.34452 0 1100699 -514.34452 -514.34452 0.0043697203 0.0062494382 0.022425565 -0.015565842 -514.34452 0 Loop time of 0.95449 on 1 procs for 435 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 = -514.342754716 -514.344518963 -514.344518963 Force two-norm initial, final = 0.737344 2.42812e-05 Force max component initial, final = 0.680056 1.77297e-05 Final line search alpha, max atom move = 1 1.77297e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81263 | 0.81263 | 0.81263 | 0.0 | 85.14 Neigh | 0.067419 | 0.067419 | 0.067419 | 0.0 | 7.06 Comm | 0.033751 | 0.033751 | 0.033751 | 0.0 | 3.54 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.05 Other | | 0.04012 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1100699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100699 -514.32131 -514.32131 57.300221 -128.26615 -154.59801 454.76483 -514.32131 0 1100700 -514.32135 -514.32135 -78.163777 -60.999487 -69.730983 -103.76086 -514.32135 0 1100800 -514.32182 -514.32182 -6.7848915 -3.7028968 -7.5038664 -9.1479114 -514.32182 0 1100900 -514.32182 -514.32182 -0.40926108 0.46761422 -0.55702958 -1.1383679 -514.32182 0 1101000 -514.32182 -514.32182 -0.10813914 0.13597267 -0.41257615 -0.047813947 -514.32182 0 1101100 -514.32182 -514.32182 0.0043099848 0.0035467344 0.0020814833 0.0073017368 -514.32182 0 1101200 -514.32182 -514.32182 0.00036107958 0.0014335947 0.0013316382 -0.0016819941 -514.32182 0 1101300 -514.32182 -514.32182 -2.4142444e-07 3.3799238e-06 3.1775428e-06 -7.2817399e-06 -514.32182 0 1101400 -514.32182 -514.32182 8.8489395e-08 6.7418153e-08 7.0363468e-08 1.2768656e-07 -514.32182 0 1101422 -514.32182 -514.32182 6.475039e-08 -8.3236658e-07 4.5432015e-07 5.722976e-07 -514.32182 0 Loop time of 1.49587 on 1 procs for 723 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 = -514.321307097 -514.321822347 -514.321822347 Force two-norm initial, final = 0.410401 9.07363e-10 Force max component initial, final = 0.359515 6.5808e-10 Final line search alpha, max atom move = 1 6.5808e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2262 | 1.2262 | 1.2262 | 0.0 | 81.97 Neigh | 0.056372 | 0.056372 | 0.056372 | 0.0 | 3.77 Comm | 0.076318 | 0.076318 | 0.076318 | 0.0 | 5.10 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.05 Other | | 0.1361 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 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 : 1101422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101422 -514.31624 -514.31624 31.543463 -42.900007 -38.00318 175.53358 -514.31624 0 1101500 -514.31633 -514.31633 4.0482216 4.4523701 7.7612597 -0.068964958 -514.31633 0 1101600 -514.31633 -514.31633 2.474064 2.0967431 5.736706 -0.41125717 -514.31633 0 1101700 -514.31633 -514.31633 0.61084932 1.0122447 0.51040767 0.30989556 -514.31633 0 1101800 -514.31633 -514.31633 -0.274292 -1.0805392 0.38252141 -0.12485822 -514.31633 0 1101900 -514.31633 -514.31633 0.042559851 0.024149667 0.04919302 0.054336865 -514.31633 0 1102000 -514.31633 -514.31633 -0.0097070327 -0.01093999 -0.0073579669 -0.010823141 -514.31633 0 1102034 -514.31633 -514.31633 -0.0073980315 -6.0275194e-05 -0.0096444745 -0.012489345 -514.31633 0 Loop time of 1.22116 on 1 procs for 612 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 = -514.316241014 -514.316331204 -514.316331204 Force two-norm initial, final = 0.152925 1.26353e-05 Force max component initial, final = 0.138775 9.87369e-06 Final line search alpha, max atom move = 1 9.87369e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0629 | 1.0629 | 1.0629 | 0.0 | 87.04 Neigh | 0.011473 | 0.011473 | 0.011473 | 0.0 | 0.94 Comm | 0.028905 | 0.028905 | 0.028905 | 0.0 | 2.37 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.05 Other | | 0.1172 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 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 : 1102034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102034 -514.32689 -514.32689 33.450541 99.200671 89.052325 -87.901374 -514.32689 0 1102100 -514.32698 -514.32698 3.0503294 3.8608703 1.3709243 3.9191937 -514.32698 0 1102200 -514.32699 -514.32699 -2.1816063 2.0959452 -1.2567228 -7.3840412 -514.32699 0 1102300 -514.32699 -514.32699 1.6590805 1.2562462 2.4058843 1.315111 -514.32699 0 1102400 -514.32699 -514.32699 0.092389612 0.36600482 -0.32663078 0.2377948 -514.32699 0 1102496 -514.32699 -514.32699 0.04580622 0.055126445 0.051765948 0.030526267 -514.32699 0 Loop time of 0.922505 on 1 procs for 462 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 = -514.326886506 -514.326988425 -514.326988425 Force two-norm initial, final = 0.137087 6.53295e-05 Force max component initial, final = 0.0784287 4.35828e-05 Final line search alpha, max atom move = 1 4.35828e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78335 | 0.78335 | 0.78335 | 0.0 | 84.92 Neigh | 0.014682 | 0.014682 | 0.014682 | 0.0 | 1.59 Comm | 0.013114 | 0.013114 | 0.013114 | 0.0 | 1.42 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.05 Other | | 0.1108 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20182 ave 20182 max 20182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20182 Ave neighs/atom = 173.983 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 : 1102496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102496 -514.3563 -514.3563 -33.957062 146.6621 176.67888 -425.21217 -514.3563 0 1102500 -514.35675 -514.35675 115.00805 182.8996 30.57501 131.54955 -514.35675 0 1102600 -514.35695 -514.35695 -2.3556943 -6.5990134 -8.4106085 7.9425389 -514.35695 0 1102700 -514.35697 -514.35697 -12.822779 -9.7971413 -9.786537 -18.884658 -514.35697 0 1102800 -514.35697 -514.35697 -0.36458429 1.7931574 1.7927362 -4.6796465 -514.35697 0 1102900 -514.35697 -514.35697 -0.2204937 -3.4951977 1.8454283 0.9882883 -514.35697 0 1103000 -514.35697 -514.35697 0.023525749 0.026731594 0.0037437335 0.040101921 -514.35697 0 1103100 -514.35697 -514.35697 -0.0001584083 8.9567718e-05 0.00013141711 -0.00069620972 -514.35697 0 1103200 -514.35697 -514.35697 -7.924028e-06 -0.00029139889 0.00013352863 0.00013409818 -514.35697 0 1103300 -514.35697 -514.35697 1.2851606e-08 5.3856377e-09 9.3448042e-09 2.3824375e-08 -514.35697 0 1103341 -514.35697 -514.35697 7.3237554e-09 8.3426816e-09 2.9225681e-08 -1.5597096e-08 -514.35697 0 Loop time of 1.90395 on 1 procs for 845 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 = -514.356296249 -514.356971482 -514.356971482 Force two-norm initial, final = 0.4045 2.99094e-11 Force max component initial, final = 0.336178 2.3104e-11 Final line search alpha, max atom move = 1 2.3104e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5846 | 1.5846 | 1.5846 | 0.0 | 83.23 Neigh | 0.20062 | 0.20062 | 0.20062 | 0.0 | 10.54 Comm | 0.028902 | 0.028902 | 0.028902 | 0.0 | 1.52 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.04 Other | | 0.08879 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 178 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103341 -514.40972 -514.40972 -188.39078 70.206792 203.5127 -838.89185 -514.40972 0 1103400 -514.41165 -514.41165 -4.2486173 -9.5918731 -25.017329 21.86335 -514.41165 0 1103500 -514.41175 -514.41175 3.8028723 5.0869263 0.8943881 5.4273026 -514.41175 0 1103600 -514.41175 -514.41175 0.43539071 -2.0582406 1.7234077 1.641005 -514.41175 0 1103700 -514.41176 -514.41176 0.026190255 0.23962881 -0.011949248 -0.14910879 -514.41176 0 1103788 -514.41176 -514.41176 0.0012520063 -0.01563604 -0.022544213 0.041936272 -514.41176 0 Loop time of 0.967922 on 1 procs for 447 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 = -514.40971813 -514.411755417 -514.411755417 Force two-norm initial, final = 0.721991 3.98415e-05 Force max component initial, final = 0.663204 3.31553e-05 Final line search alpha, max atom move = 1 3.31553e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86632 | 0.86632 | 0.86632 | 0.0 | 89.50 Neigh | 0.049291 | 0.049291 | 0.049291 | 0.0 | 5.09 Comm | 0.014238 | 0.014238 | 0.014238 | 0.0 | 1.47 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.04 Other | | 0.03755 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 1103788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103788 -514.49083 -514.49083 -271.8954 69.582511 222.39431 -1107.663 -514.49083 0 1103800 -514.49373 -514.49373 -146.43855 -369.70503 82.345405 -151.95603 -514.49373 0 1103900 -514.49415 -514.49415 12.80331 20.944292 -1.4440746 18.909712 -514.49415 0 1104000 -514.49415 -514.49415 0.36468701 -0.37749579 0.74404745 0.72750936 -514.49415 0 1104100 -514.49415 -514.49415 -0.051293376 -0.22693439 0.21770965 -0.14465539 -514.49415 0 1104200 -514.49415 -514.49415 0.0080925902 0.016235435 0.010525305 -0.0024829701 -514.49415 0 1104300 -514.49415 -514.49415 1.2720376e-05 3.9977636e-05 -2.3354816e-05 2.1538309e-05 -514.49415 0 1104340 -514.49415 -514.49415 1.2109387e-08 -7.5620781e-08 -9.9296715e-08 2.1124566e-07 -514.49415 0 Loop time of 1.21564 on 1 procs for 552 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 = -514.490832176 -514.494153261 -514.494153261 Force two-norm initial, final = 0.942855 8.10312e-10 Force max component initial, final = 0.875543 1.98949e-10 Final line search alpha, max atom move = 1 1.98949e-10 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9964 | 0.9964 | 0.9964 | 0.0 | 81.97 Neigh | 0.064967 | 0.064967 | 0.064967 | 0.0 | 5.34 Comm | 0.054124 | 0.054124 | 0.054124 | 0.0 | 4.45 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.05 Other | | 0.09945 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 86 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 : 1104340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104340 -514.59695 -514.59695 -246.75994 218.66418 264.88252 -1223.8265 -514.59695 0 1104400 -514.60089 -514.60089 20.505241 -88.916836 93.133877 57.298683 -514.60089 0 1104500 -514.601 -514.601 -0.99247108 -0.0382544 -2.5205895 -0.41856938 -514.601 0 1104600 -514.601 -514.601 -0.63256252 0.16731862 0.21040105 -2.2754072 -514.601 0 1104700 -514.601 -514.601 -0.14847672 0.10595695 0.37909994 -0.93048706 -514.601 0 1104800 -514.601 -514.601 -0.32079472 -0.26662707 -0.41770914 -0.27804796 -514.601 0 1104833 -514.601 -514.601 0.005338435 -0.0032413573 0.00507924 0.014177422 -514.601 0 Loop time of 1.07396 on 1 procs for 493 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 = -514.596952806 -514.601000067 -514.601000067 Force two-norm initial, final = 1.05891 4.83245e-05 Force max component initial, final = 0.967154 1.18592e-05 Final line search alpha, max atom move = 1 1.18592e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93452 | 0.93452 | 0.93452 | 0.0 | 87.02 Neigh | 0.056318 | 0.056318 | 0.056318 | 0.0 | 5.24 Comm | 0.016004 | 0.016004 | 0.016004 | 0.0 | 1.49 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.04 Other | | 0.06654 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1104833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104833 -514.72108 -514.72108 -162.41047 473.98501 316.02306 -1277.2395 -514.72108 0 1104900 -514.7254 -514.7254 -74.635734 -29.951682 -26.84789 -167.10763 -514.7254 0 1105000 -514.72554 -514.72554 2.3094229 18.781154 15.06288 -26.915766 -514.72554 0 1105100 -514.72559 -514.72559 16.622588 25.668874 25.085387 -0.88649668 -514.72559 0 1105200 -514.7256 -514.7256 -0.17268927 -8.6783564 16.400469 -8.2401808 -514.7256 0 1105300 -514.7256 -514.7256 -0.17687462 -0.35800365 -0.14702409 -0.025596119 -514.7256 0 1105365 -514.7256 -514.7256 -0.047907787 0.082837476 -0.033102323 -0.19345851 -514.7256 0 Loop time of 1.48271 on 1 procs for 532 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 = -514.721077106 -514.72560253 -514.72560253 Force two-norm initial, final = 1.16159 0.000168773 Force max component initial, final = 1.00918 0.000152889 Final line search alpha, max atom move = 1 0.000152889 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0362 | 1.0362 | 1.0362 | 0.0 | 69.89 Neigh | 0.30445 | 0.30445 | 0.30445 | 0.0 | 20.53 Comm | 0.064382 | 0.064382 | 0.064382 | 0.0 | 4.34 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.04 Other | | 0.07696 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 349 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105365 -514.85614 -514.85614 -105.32999 705.77468 327.66588 -1349.4305 -514.85614 0 1105400 -514.86095 -514.86095 -1.4108369 6.5237531 -128.79783 118.04156 -514.86095 0 1105500 -514.86123 -514.86123 -2.4688579 -2.9291794 -5.8218121 1.3444178 -514.86123 0 1105600 -514.86123 -514.86123 -1.3079631 -0.67138397 -1.2053193 -2.0471861 -514.86123 0 1105700 -514.86123 -514.86123 0.23687541 0.37580639 0.027505216 0.30731462 -514.86123 0 1105800 -514.86123 -514.86123 0.039456124 0.02852833 0.035686743 0.054153298 -514.86123 0 1105900 -514.86123 -514.86123 8.3854969e-06 -3.9763089e-05 -5.5359642e-05 0.00012027922 -514.86123 0 1106000 -514.86123 -514.86123 4.0443005e-07 9.4304937e-07 7.8572511e-07 -5.1548433e-07 -514.86123 0 1106090 -514.86123 -514.86123 -2.2287441e-07 -3.048395e-07 -2.8952435e-07 -7.4259392e-08 -514.86123 0 Loop time of 1.49889 on 1 procs for 725 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 = -514.856139389 -514.861228921 -514.861228921 Force two-norm initial, final = 1.28692 3.41311e-10 Force max component initial, final = 1.06609 2.40753e-10 Final line search alpha, max atom move = 1 2.40753e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3058 | 1.3058 | 1.3058 | 0.0 | 87.12 Neigh | 0.029234 | 0.029234 | 0.029234 | 0.0 | 1.95 Comm | 0.021065 | 0.021065 | 0.021065 | 0.0 | 1.41 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.05 Other | | 0.1419 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 1106090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106090 -514.99499 -514.99499 -133.23447 770.16201 284.45368 -1454.3191 -514.99499 0 1106100 -514.99972 -514.99972 257.2954 599.05651 -117.86543 290.69513 -514.99972 0 1106200 -515.00077 -515.00077 13.796607 -1.226162 2.7568517 39.859131 -515.00077 0 1106300 -515.00082 -515.00082 11.205994 -0.26121402 0.62826724 33.250928 -515.00082 0 1106400 -515.00084 -515.00084 8.1963253 1.4025381 1.329358 21.85708 -515.00084 0 1106500 -515.00085 -515.00085 0.060329526 0.23176321 -0.22629293 0.1755183 -515.00085 0 1106600 -515.00085 -515.00085 0.041194524 0.067682297 0.062567809 -0.0066665348 -515.00085 0 1106700 -515.00085 -515.00085 -0.0038677732 0.017842533 -0.026636595 -0.0028092575 -515.00085 0 1106800 -515.00085 -515.00085 -1.5668576e-05 0.0001642788 -0.00017508959 -3.619493e-05 -515.00085 0 1106900 -515.00085 -515.00085 3.0246308e-08 5.5664811e-07 4.0074438e-07 -8.6665357e-07 -515.00085 0 1106930 -515.00085 -515.00085 -2.9041315e-07 -2.5553985e-07 -2.7572231e-07 -3.3997728e-07 -515.00085 0 Loop time of 2.22733 on 1 procs for 840 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 = -514.99498618 -515.000845163 -515.000845163 Force two-norm initial, final = 1.37685 4.0165e-10 Force max component initial, final = 1.14888 2.68662e-10 Final line search alpha, max atom move = 1 2.68662e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5423 | 1.5423 | 1.5423 | 0.0 | 69.24 Neigh | 0.44746 | 0.44746 | 0.44746 | 0.0 | 20.09 Comm | 0.10261 | 0.10261 | 0.10261 | 0.0 | 4.61 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.04 Other | | 0.1339 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 472 Dangerous builds = 416 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106930 -515.13007 -515.13007 -268.7364 606.99143 174.80969 -1588.0103 -515.13007 0 1107000 -515.13699 -515.13699 38.530455 67.045998 22.913895 25.631471 -515.13699 0 1107100 -515.13708 -515.13708 -27.529506 -30.061609 -31.457396 -21.069513 -515.13708 0 1107200 -515.13709 -515.13709 -0.49005999 2.9868277 2.9554902 -7.4124979 -515.13709 0 1107300 -515.1371 -515.1371 -0.59548989 -0.63137703 -0.68545383 -0.4696388 -515.1371 0 1107400 -515.1371 -515.1371 -0.058608721 -0.98058455 0.11196111 0.69279727 -515.1371 0 1107500 -515.1371 -515.1371 -0.0013627858 -0.0035979986 0.0047108791 -0.0052012379 -515.1371 0 1107600 -515.1371 -515.1371 -0.00014521689 -0.00029449921 -0.00074955238 0.00060840092 -515.1371 0 1107700 -515.1371 -515.1371 3.4960005e-07 3.3271186e-07 4.1921441e-07 2.9687388e-07 -515.1371 0 1107754 -515.1371 -515.1371 -8.4070824e-09 -8.1296435e-09 -4.6361857e-09 -1.2455418e-08 -515.1371 0 Loop time of 1.96655 on 1 procs for 824 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 = -515.130069248 -515.137097934 -515.137097934 Force two-norm initial, final = 1.41296 2.0396e-11 Force max component initial, final = 1.25439 9.84152e-12 Final line search alpha, max atom move = 1 9.84152e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3873 | 1.3873 | 1.3873 | 0.0 | 70.55 Neigh | 0.28693 | 0.28693 | 0.28693 | 0.0 | 14.59 Comm | 0.074603 | 0.074603 | 0.074603 | 0.0 | 3.79 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.04 Other | | 0.2167 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 240 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107754 -515.25631 -515.25631 -474.74261 292.80784 24.820097 -1741.8558 -515.25631 0 1107800 -515.26433 -515.26433 -33.814507 -140.15343 -34.785508 73.495412 -515.26433 0 1107900 -515.26458 -515.26458 7.628585 14.372974 -1.6685382 10.181319 -515.26458 0 1108000 -515.26458 -515.26458 -4.2001382 -1.3141983 -5.9811529 -5.3050634 -515.26458 0 1108100 -515.26458 -515.26458 -1.0931246 -0.80945776 -1.671149 -0.79876699 -515.26458 0 1108200 -515.26458 -515.26458 -0.50497767 0.0013290324 -1.6071236 0.090861565 -515.26458 0 1108300 -515.26458 -515.26458 -0.044245938 -0.014257096 0.088138793 -0.20661951 -515.26458 0 1108400 -515.26458 -515.26458 -0.033146607 -0.033503015 -0.061249118 -0.004687688 -515.26458 0 1108500 -515.26458 -515.26458 -8.491894e-06 2.3876582e-05 -2.2302419e-05 -2.7049845e-05 -515.26458 0 1108600 -515.26458 -515.26458 -4.3715913e-09 -2.7533307e-10 -4.3771131e-08 3.093169e-08 -515.26458 0 1108637 -515.26458 -515.26458 9.5788828e-08 9.6402686e-08 1.032133e-07 8.7750494e-08 -515.26458 0 Loop time of 1.82912 on 1 procs for 883 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 = -515.256309769 -515.264580618 -515.264580618 Force two-norm initial, final = 1.46282 1.34821e-10 Force max component initial, final = 1.3757 8.14977e-11 Final line search alpha, max atom move = 1 8.14977e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5545 | 1.5545 | 1.5545 | 0.0 | 84.99 Neigh | 0.075226 | 0.075226 | 0.075226 | 0.0 | 4.11 Comm | 0.039496 | 0.039496 | 0.039496 | 0.0 | 2.16 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.05 Other | | 0.1588 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1108637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108637 -515.36932 -515.36932 -615.2975 -15.948535 -74.699824 -1755.2441 -515.36932 0 1108700 -515.37754 -515.37754 -86.505932 -144.37854 -257.94309 142.80384 -515.37754 0 1108800 -515.37769 -515.37769 -2.2671747 -0.49401448 -5.0530277 -1.2544818 -515.37769 0 1108900 -515.37769 -515.37769 -1.7534807 -3.1504493 -1.8661169 -0.24387582 -515.37769 0 1109000 -515.37769 -515.37769 0.77632405 1.3495554 1.6172152 -0.63779846 -515.37769 0 1109100 -515.37769 -515.37769 0.082250817 -0.37783063 0.13174886 0.49283422 -515.37769 0 1109200 -515.37769 -515.37769 0.00125285 0.0013390026 0.011454535 -0.0090349877 -515.37769 0 1109300 -515.37769 -515.37769 0.00022093214 2.1767741e-05 0.00063034345 1.0685236e-05 -515.37769 0 1109364 -515.37769 -515.37769 2.2012104e-06 3.7016081e-08 3.5839372e-06 2.982678e-06 -515.37769 0 Loop time of 1.60737 on 1 procs for 727 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 = -515.369320914 -515.377692331 -515.377692331 Force two-norm initial, final = 1.45384 4.03295e-08 Force max component initial, final = 1.38589 1.11811e-08 Final line search alpha, max atom move = 1 1.11811e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3242 | 1.3242 | 1.3242 | 0.0 | 82.38 Neigh | 0.035586 | 0.035586 | 0.035586 | 0.0 | 2.21 Comm | 0.058686 | 0.058686 | 0.058686 | 0.0 | 3.65 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.05 Other | | 0.188 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 1109364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109364 -515.46161 -515.46161 -617.48428 -213.57922 -109.8404 -1529.0332 -515.46161 0 1109400 -515.46763 -515.46763 -55.014461 -66.63043 26.039297 -124.45225 -515.46763 0 1109500 -515.46788 -515.46788 -0.32497851 3.8938329 -6.6820979 1.8133295 -515.46788 0 1109600 -515.46789 -515.46789 0.23747631 1.5183963 -1.0422926 0.23632522 -515.46789 0 1109700 -515.46789 -515.46789 1.1555958 1.7849829 1.4202601 0.2615444 -515.46789 0 1109800 -515.46789 -515.46789 0.00432422 0.0041649067 -0.00092363835 0.0097313916 -515.46789 0 1109900 -515.46789 -515.46789 4.4249781e-06 3.7086765e-06 5.7149424e-06 3.8513155e-06 -515.46789 0 1110000 -515.46789 -515.46789 2.8466544e-07 3.1201687e-07 3.8717484e-07 1.5480461e-07 -515.46789 0 1110016 -515.46789 -515.46789 2.4389215e-08 -2.9465141e-09 -5.9913754e-09 8.2105536e-08 -515.46789 0 Loop time of 1.38157 on 1 procs for 652 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 = -515.46160762 -515.467886297 -515.467886297 Force two-norm initial, final = 1.27909 7.34503e-11 Force max component initial, final = 1.20686 6.48089e-11 Final line search alpha, max atom move = 1 6.48089e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0973 | 1.0973 | 1.0973 | 0.0 | 79.43 Neigh | 0.083126 | 0.083126 | 0.083126 | 0.0 | 6.02 Comm | 0.050001 | 0.050001 | 0.050001 | 0.0 | 3.62 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.04 Other | | 0.1503 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 1110016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110016 -515.51925 -515.51925 -413.84448 -288.808 -68.749986 -883.97547 -515.51925 0 1110100 -515.52202 -515.52202 -6.7457898 -6.0529994 -9.6969431 -4.4874268 -515.52202 0 1110200 -515.52205 -515.52205 -7.2092385 -6.4736701 -7.3694744 -7.7845712 -515.52205 0 1110300 -515.52206 -515.52206 14.739085 8.5536634 13.847018 21.816573 -515.52206 0 1110400 -515.52206 -515.52206 -1.6425034 -3.825421 -0.075468348 -1.0266207 -515.52206 0 1110500 -515.52206 -515.52206 -0.0014555005 0.045675205 -0.031021515 -0.019020191 -515.52206 0 1110540 -515.52206 -515.52206 -0.00052337221 0.0062377605 -0.0033520608 -0.0044558163 -515.52206 0 Loop time of 0.954987 on 1 procs for 524 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 = -515.519245533 -515.522060466 -515.522060466 Force two-norm initial, final = 0.778637 1.0857e-05 Force max component initial, final = 0.697488 4.92088e-06 Final line search alpha, max atom move = 1 4.92088e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77385 | 0.77385 | 0.77385 | 0.0 | 81.03 Neigh | 0.04751 | 0.04751 | 0.04751 | 0.0 | 4.97 Comm | 0.032057 | 0.032057 | 0.032057 | 0.0 | 3.36 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.06 Other | | 0.1009 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 72 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 : 1110540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110540 -515.52899 -515.52899 -21.959794 -244.52562 28.79163 149.85461 -515.52899 0 1110600 -515.52994 -515.52994 1.1765678 3.2130391 3.0666221 -2.7499577 -515.52994 0 1110700 -515.52997 -515.52997 6.9290559 14.326336 1.763498 4.697334 -515.52997 0 1110800 -515.52997 -515.52997 2.070894 -0.84213772 5.7336591 1.3211608 -515.52997 0 1110900 -515.52997 -515.52997 -0.056785631 -0.023390901 -0.04835873 -0.098607262 -515.52997 0 1111000 -515.52997 -515.52997 -0.012649832 -0.0095455881 -0.074688119 0.046284211 -515.52997 0 1111100 -515.52997 -515.52997 0.00066173349 0.00060953923 0.00080947282 0.00056618843 -515.52997 0 1111145 -515.52997 -515.52997 0.00054775192 0.00076307144 0.00039445494 0.00048572937 -515.52997 0 Loop time of 1.16014 on 1 procs for 605 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 = -515.528987875 -515.529971509 -515.529971509 Force two-norm initial, final = 0.281993 1.07112e-06 Force max component initial, final = 0.192899 6.02018e-07 Final line search alpha, max atom move = 1 6.02018e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0206 | 1.0206 | 1.0206 | 0.0 | 87.97 Neigh | 0.020812 | 0.020812 | 0.020812 | 0.0 | 1.79 Comm | 0.03317 | 0.03317 | 0.03317 | 0.0 | 2.86 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.05 Other | | 0.08487 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 1111145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111145 -515.49186 -515.49186 246.17308 -307.68452 114.1341 932.06965 -515.49186 0 1111200 -515.49428 -515.49428 -9.7420358 -4.7877617 -12.705225 -11.733121 -515.49428 0 1111300 -515.49431 -515.49431 0.20434886 0.18698644 0.72399005 -0.29792993 -515.49431 0 1111400 -515.49431 -515.49431 -0.11243687 -0.1029144 -0.10099519 -0.13340103 -515.49431 0 1111500 -515.49431 -515.49431 0.045533466 0.072269588 0.13457781 -0.070246998 -515.49431 0 1111551 -515.49431 -515.49431 -0.0027377158 -0.022385154 -0.0039618026 0.018133809 -515.49431 0 Loop time of 0.882735 on 1 procs for 406 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 = -515.491859993 -515.494308907 -515.494308907 Force two-norm initial, final = 0.825766 2.56988e-05 Force max component initial, final = 0.73527 1.76638e-05 Final line search alpha, max atom move = 1 1.76638e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76306 | 0.76306 | 0.76306 | 0.0 | 86.44 Neigh | 0.055233 | 0.055233 | 0.055233 | 0.0 | 6.26 Comm | 0.012738 | 0.012738 | 0.012738 | 0.0 | 1.44 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.05 Other | | 0.0512 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1111551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111551 -515.42086 -515.42086 308.56498 -501.7823 177.10202 1250.3752 -515.42086 0 1111600 -515.42467 -515.42467 -15.84058 12.372546 -36.322701 -23.571586 -515.42467 0 1111700 -515.42472 -515.42472 0.27763136 0.50556204 0.066860643 0.26047139 -515.42472 0 1111800 -515.42472 -515.42472 -0.10906426 -0.86504417 -0.74478809 1.2826395 -515.42472 0 1111900 -515.42472 -515.42472 0.24038038 -0.065378899 0.17775204 0.60876801 -515.42472 0 1112000 -515.42472 -515.42472 0.008400006 0.00099248983 0.003210157 0.020997371 -515.42472 0 1112100 -515.42472 -515.42472 0.0089272069 0.011822565 0.0051754395 0.0097836165 -515.42472 0 1112166 -515.42472 -515.42472 4.3421198e-05 1.0386064e-05 0.00023446725 -0.00011458972 -515.42472 0 Loop time of 1.24717 on 1 procs for 615 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 = -515.420857603 -515.42471831 -515.42471831 Force two-norm initial, final = 1.12733 2.77291e-07 Force max component initial, final = 0.986458 1.8498e-07 Final line search alpha, max atom move = 1 1.8498e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.004 | 1.004 | 1.004 | 0.0 | 80.51 Neigh | 0.090636 | 0.090636 | 0.090636 | 0.0 | 7.27 Comm | 0.01889 | 0.01889 | 0.01889 | 0.0 | 1.51 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.0085297 | 0.0085297 | 0.0085297 | 0.0 | 0.68 Other | | 0.1249 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 1112166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112166 -515.32684 -515.32684 304.74292 -648.0912 237.43708 1324.8829 -515.32684 0 1112200 -515.33098 -515.33098 52.695303 25.831035 75.61068 56.644195 -515.33098 0 1112300 -515.33111 -515.33111 2.0260413 -9.5634859 2.7668754 12.874735 -515.33111 0 1112400 -515.33112 -515.33112 0.058366086 1.7048361 -1.9349875 0.40524969 -515.33112 0 1112500 -515.33112 -515.33112 0.0041096376 0.03499569 0.023843156 -0.046509933 -515.33112 0 1112600 -515.33112 -515.33112 -0.00016827081 -3.3231591e-05 -0.00054777166 7.6190817e-05 -515.33112 0 1112627 -515.33112 -515.33112 0.00064036799 0.00031259701 0.00074674297 0.000861764 -515.33112 0 Loop time of 0.608208 on 1 procs for 461 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 = -515.326837322 -515.331116489 -515.331116489 Force two-norm initial, final = 1.23654 9.63939e-07 Force max component initial, final = 1.04536 6.79818e-07 Final line search alpha, max atom move = 1 6.79818e-07 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51722 | 0.51722 | 0.51722 | 0.0 | 85.04 Neigh | 0.032692 | 0.032692 | 0.032692 | 0.0 | 5.38 Comm | 0.015341 | 0.015341 | 0.015341 | 0.0 | 2.52 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.08 Other | | 0.04239 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 1112627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112627 -515.22014 -515.22014 328.32261 -631.28576 271.12678 1345.1268 -515.22014 0 1112700 -515.22453 -515.22453 -0.22535447 7.2216312 -1.1955955 -6.7020991 -515.22453 0 1112800 -515.22455 -515.22455 -0.45050394 -0.82718854 -0.72798951 0.20366623 -515.22455 0 1112900 -515.22455 -515.22455 -1.2829738 -1.9663312 -0.79840502 -1.0841851 -515.22455 0 1113000 -515.22455 -515.22455 0.084124579 -0.22443606 0.19559105 0.28121875 -515.22455 0 1113100 -515.22455 -515.22455 0.015111319 0.021038599 0.0050864915 0.019208868 -515.22455 0 1113200 -515.22455 -515.22455 0.00047449774 0.00025084913 0.0010371585 0.00013548553 -515.22455 0 1113214 -515.22455 -515.22455 0.00024350449 0.0004539105 -0.00017242606 0.00044902904 -515.22455 0 Loop time of 1.20926 on 1 procs for 587 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 = -515.220142734 -515.224548532 -515.224548532 Force two-norm initial, final = 1.25249 5.36043e-07 Force max component initial, final = 1.06144 3.58336e-07 Final line search alpha, max atom move = 1 3.58336e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.042 | 1.042 | 1.042 | 0.0 | 86.17 Neigh | 0.060518 | 0.060518 | 0.060518 | 0.0 | 5.00 Comm | 0.017275 | 0.017275 | 0.017275 | 0.0 | 1.43 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.05 Other | | 0.0888 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 1113214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113214 -515.11145 -515.11145 340.3027 -522.60869 249.30647 1294.2103 -515.11145 0 1113300 -515.11557 -515.11557 15.401775 1.8498369 19.651719 24.70377 -515.11557 0 1113400 -515.11559 -515.11559 -0.28780493 -0.48772202 -0.37307531 -0.0026174483 -515.11559 0 1113500 -515.11559 -515.11559 0.0054316406 -0.0033766526 0.016360636 0.0033109383 -515.11559 0 1113536 -515.11559 -515.11559 0.00089271953 -0.0046038079 -0.0014522486 0.0087342151 -515.11559 0 Loop time of 0.734598 on 1 procs for 322 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.111454761 -515.115587698 -515.115587698 Force two-norm initial, final = 1.18108 1.49189e-05 Force max component initial, final = 1.0214 6.89224e-06 Final line search alpha, max atom move = 1 6.89224e-06 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59744 | 0.59744 | 0.59744 | 0.0 | 81.33 Neigh | 0.072378 | 0.072378 | 0.072378 | 0.0 | 9.85 Comm | 0.022197 | 0.022197 | 0.022197 | 0.0 | 3.02 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.01 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.05 Other | | 0.04218 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 1113536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113536 -515.00955 -515.00955 333.81152 -409.51167 171.94212 1239.0041 -515.00955 0 1113600 -515.01312 -515.01312 -0.70126265 -10.270147 -1.3801561 9.5465154 -515.01312 0 1113700 -515.01319 -515.01319 4.2208311 1.5482599 9.0191103 2.0951232 -515.01319 0 1113800 -515.0132 -515.0132 0.14635484 0.071698213 0.12894301 0.23842329 -515.0132 0 1113900 -515.0132 -515.0132 0.076265634 0.070127809 0.081429896 0.077239195 -515.0132 0 1114000 -515.0132 -515.0132 -0.0019369641 -0.0013512023 -0.0029303487 -0.0015293414 -515.0132 0 1114035 -515.0132 -515.0132 1.0594893e-05 3.4739688e-05 2.9704286e-05 -3.2659295e-05 -515.0132 0 Loop time of 1.21226 on 1 procs for 499 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 = -515.009547722 -515.013195711 -515.013195711 Force two-norm initial, final = 1.09679 8.30366e-08 Force max component initial, final = 0.977969 2.74295e-08 Final line search alpha, max atom move = 1 2.74295e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96527 | 0.96527 | 0.96527 | 0.0 | 79.63 Neigh | 0.14279 | 0.14279 | 0.14279 | 0.0 | 11.78 Comm | 0.017997 | 0.017997 | 0.017997 | 0.0 | 1.48 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.05 Other | | 0.08553 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20138 ave 20138 max 20138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20138 Ave neighs/atom = 173.603 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 : 1114035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114035 -514.92186 -514.92186 334.13246 -266.03956 83.718258 1184.7187 -514.92186 0 1114100 -514.92488 -514.92488 -0.36939602 0.69407173 -5.298459 3.4961992 -514.92488 0 1114200 -514.92492 -514.92492 -1.5189941 -3.2607419 -5.624056 4.3278157 -514.92492 0 1114300 -514.92492 -514.92492 1.2161032 1.1463932 0.59623606 1.9056803 -514.92492 0 1114400 -514.92492 -514.92492 -1.4568253 -1.3184118 -1.5635086 -1.4885556 -514.92492 0 1114500 -514.92492 -514.92492 0.22787508 0.17219407 0.28842005 0.22301113 -514.92492 0 1114600 -514.92492 -514.92492 0.0059688271 0.006391231 0.0065898744 0.0049253758 -514.92492 0 1114700 -514.92492 -514.92492 -6.786305e-06 -7.4712456e-05 1.8366896e-05 3.5986645e-05 -514.92492 0 1114800 -514.92492 -514.92492 -1.7452967e-07 -4.7108543e-07 2.0433503e-07 -2.5683862e-07 -514.92492 0 1114863 -514.92492 -514.92492 -3.2344949e-08 1.9396781e-09 -2.9097236e-09 -9.6064803e-08 -514.92492 0 Loop time of 1.80857 on 1 procs for 828 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 = -514.92186234 -514.924920137 -514.924920137 Force two-norm initial, final = 1.00979 7.75347e-11 Force max component initial, final = 0.935266 7.5831e-11 Final line search alpha, max atom move = 1 7.5831e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5536 | 1.5536 | 1.5536 | 0.0 | 85.90 Neigh | 0.085977 | 0.085977 | 0.085977 | 0.0 | 4.75 Comm | 0.038031 | 0.038031 | 0.038031 | 0.0 | 2.10 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.05 Other | | 0.1299 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20306 ave 20306 max 20306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20306 Ave neighs/atom = 175.052 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 : 1114863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114863 -514.85419 -514.85419 379.55037 -21.681218 36.031709 1124.3006 -514.85419 0 1114900 -514.85659 -514.85659 -11.23139 -10.230857 13.540718 -37.004033 -514.85659 0 1115000 -514.85669 -514.85669 2.668893 7.9245283 4.4961318 -4.413981 -514.85669 0 1115100 -514.85669 -514.85669 -2.9898674 -3.7478456 -0.97235612 -4.2494004 -514.85669 0 1115200 -514.85669 -514.85669 -0.60867437 0.060670691 0.0088446462 -1.8955385 -514.85669 0 1115300 -514.85669 -514.85669 -0.011167459 -0.017892119 -0.0083406884 -0.0072695688 -514.85669 0 1115400 -514.85669 -514.85669 -0.00078164533 -0.00012037627 -0.00079775575 -0.001426804 -514.85669 0 1115473 -514.85669 -514.85669 7.054698e-07 2.7349928e-07 7.6457267e-07 1.0783374e-06 -514.85669 0 Loop time of 1.47349 on 1 procs for 610 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 = -514.854186882 -514.856688193 -514.856688193 Force two-norm initial, final = 0.927856 3.1845e-09 Force max component initial, final = 0.887722 8.51399e-10 Final line search alpha, max atom move = 1 8.51399e-10 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2189 | 1.2189 | 1.2189 | 0.0 | 82.72 Neigh | 0.080549 | 0.080549 | 0.080549 | 0.0 | 5.47 Comm | 0.050243 | 0.050243 | 0.050243 | 0.0 | 3.41 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.05 Other | | 0.123 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 Neighbor list builds = 89 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 : 1115473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115473 -514.81094 -514.81094 403.86356 203.88503 23.875098 983.83055 -514.81094 0 1115500 -514.8127 -514.8127 -32.592604 -5.9931295 -54.900243 -36.884439 -514.8127 0 1115600 -514.81279 -514.81279 -1.9936271 -4.302536 -0.24581525 -1.4325301 -514.81279 0 1115700 -514.81279 -514.81279 -0.48065541 1.7531617 -1.6557335 -1.5393944 -514.81279 0 1115800 -514.81279 -514.81279 0.79876632 0.96880669 1.2418355 0.18565677 -514.81279 0 1115900 -514.81279 -514.81279 0.74516655 1.0325063 0.21035815 0.99263521 -514.81279 0 1116000 -514.81279 -514.81279 0.11572878 0.026573509 0.35943059 -0.038817754 -514.81279 0 1116100 -514.81279 -514.81279 -0.12581625 -0.081479913 -0.095400734 -0.20056812 -514.81279 0 1116200 -514.81279 -514.81279 -6.8003645e-05 -0.0010475439 -0.0020515243 0.0028950573 -514.81279 0 1116210 -514.81279 -514.81279 -1.5994658e-06 4.0725818e-05 -0.00021836873 0.00017284451 -514.81279 0 Loop time of 1.64988 on 1 procs for 737 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 = -514.81093915 -514.812792079 -514.812792079 Force two-norm initial, final = 0.823867 1.66211e-06 Force max component initial, final = 0.776972 3.80152e-07 Final line search alpha, max atom move = 1 3.80152e-07 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3956 | 1.3956 | 1.3956 | 0.0 | 84.58 Neigh | 0.041653 | 0.041653 | 0.041653 | 0.0 | 2.52 Comm | 0.023282 | 0.023282 | 0.023282 | 0.0 | 1.41 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.05 Other | | 0.1884 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20138 ave 20138 max 20138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20138 Ave neighs/atom = 173.603 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 : 1116210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116210 -514.79366 -514.79366 292.01531 210.75901 24.042332 641.24458 -514.79366 0 1116300 -514.79461 -514.79461 -27.235377 -26.090903 -10.521549 -45.093678 -514.79461 0 1116400 -514.79462 -514.79462 -0.78550593 -3.0389489 -0.19308153 0.87551262 -514.79462 0 1116500 -514.79462 -514.79462 -0.0047597704 -0.0028206287 0.020794444 -0.032253126 -514.79462 0 1116567 -514.79462 -514.79462 -5.1136347e-05 0.0074755288 -0.010035883 0.0024069455 -514.79462 0 Loop time of 0.859959 on 1 procs for 357 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 = -514.793657874 -514.794616553 -514.794616553 Force two-norm initial, final = 0.553946 1.04998e-05 Force max component initial, final = 0.506533 7.92932e-06 Final line search alpha, max atom move = 1 7.92932e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75018 | 0.75018 | 0.75018 | 0.0 | 87.23 Neigh | 0.04786 | 0.04786 | 0.04786 | 0.0 | 5.57 Comm | 0.01303 | 0.01303 | 0.01303 | 0.0 | 1.52 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.05 Other | | 0.04843 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 1116567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116567 -514.79985 -514.79985 -9.6335258 -63.340364 2.9071859 31.532601 -514.79985 0 1116600 -514.80013 -514.80013 19.4327 -1.5987618 -8.1176787 68.014541 -514.80013 0 1116700 -514.80015 -514.80015 -0.56465939 -3.1697343 0.15622633 1.3195298 -514.80015 0 1116800 -514.80016 -514.80016 -0.37161699 0.5136565 0.40164013 -2.0301476 -514.80016 0 1116900 -514.80016 -514.80016 0.010349197 0.0061713526 0.011697714 0.013178526 -514.80016 0 1117000 -514.80016 -514.80016 -0.00027590857 -0.00070381165 -0.00036311548 0.00023920141 -514.80016 0 1117100 -514.80016 -514.80016 -1.2582632e-06 1.6365679e-06 1.6912404e-07 -5.5804815e-06 -514.80016 0 1117200 -514.80016 -514.80016 1.2505541e-08 -8.1888131e-09 3.6174473e-08 9.530964e-09 -514.80016 0 1117203 -514.80016 -514.80016 -3.5397854e-08 3.3133847e-08 -5.5687509e-08 -8.3639901e-08 -514.80016 0 Loop time of 1.45393 on 1 procs for 636 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 = -514.799853706 -514.800158733 -514.800158733 Force two-norm initial, final = 0.107544 8.39634e-11 Force max component initial, final = 0.0500424 6.60786e-11 Final line search alpha, max atom move = 1 6.60786e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1751 | 1.1751 | 1.1751 | 0.0 | 80.82 Neigh | 0.040517 | 0.040517 | 0.040517 | 0.0 | 2.79 Comm | 0.03677 | 0.03677 | 0.03677 | 0.0 | 2.53 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.05 Other | | 0.2007 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 1117203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117203 -514.82732 -514.82732 -227.381 -237.37103 -4.9347044 -439.83727 -514.82732 0 1117300 -514.82802 -514.82802 0.053060115 0.21380401 -0.62764347 0.57301981 -514.82802 0 1117400 -514.82802 -514.82802 -4.9688444 -4.2130754 -6.2919511 -4.4015066 -514.82802 0 1117500 -514.82802 -514.82802 -0.36967859 -0.08200682 -0.52240878 -0.50462016 -514.82802 0 1117600 -514.82802 -514.82802 -0.011721062 -0.014144865 0.0034836431 -0.024501964 -514.82802 0 1117671 -514.82802 -514.82802 0.012248829 0.010124897 0.012755036 0.013866555 -514.82802 0 Loop time of 1.03587 on 1 procs for 468 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 = -514.827316822 -514.828018931 -514.828018931 Force two-norm initial, final = 0.422629 3.15845e-05 Force max component initial, final = 0.347494 1.09547e-05 Final line search alpha, max atom move = 1 1.09547e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89005 | 0.89005 | 0.89005 | 0.0 | 85.92 Neigh | 0.014993 | 0.014993 | 0.014993 | 0.0 | 1.45 Comm | 0.014819 | 0.014819 | 0.014819 | 0.0 | 1.43 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.05 Other | | 0.1154 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 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 : 1117671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117671 -514.87599 -514.87599 -257.10344 -127.27521 8.488745 -652.52384 -514.87599 0 1117700 -514.87725 -514.87725 52.330807 74.721159 26.206226 56.065035 -514.87725 0 1117800 -514.8773 -514.8773 -5.9385849 -1.5596186 -8.4486371 -7.8074991 -514.8773 0 1117900 -514.8773 -514.8773 5.8783397 2.9543417 4.7122861 9.9683915 -514.8773 0 1118000 -514.8773 -514.8773 0.13679155 0.20459254 0.079014109 0.12676799 -514.8773 0 1118100 -514.8773 -514.8773 8.6021583e-05 -0.013449079 0.012743484 0.00096365953 -514.8773 0 1118156 -514.8773 -514.8773 -0.0060966915 -0.009881527 -0.0077793064 -0.00062924127 -514.8773 0 Loop time of 1.11139 on 1 procs for 485 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 = -514.875987637 -514.877301644 -514.877301644 Force two-norm initial, final = 0.564587 9.99219e-06 Force max component initial, final = 0.515463 7.80541e-06 Final line search alpha, max atom move = 1 7.80541e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93159 | 0.93159 | 0.93159 | 0.0 | 83.82 Neigh | 0.077811 | 0.077811 | 0.077811 | 0.0 | 7.00 Comm | 0.040464 | 0.040464 | 0.040464 | 0.0 | 3.64 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.05 Other | | 0.06088 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 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 : 1118156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118156 -514.9433 -514.9433 -221.68161 101.13881 -4.8027371 -761.38091 -514.9433 0 1118200 -514.94506 -514.94506 31.382174 15.367271 70.621987 8.1572652 -514.94506 0 1118300 -514.9451 -514.9451 -0.90655533 4.3999223 5.5752772 -12.694866 -514.9451 0 1118400 -514.9451 -514.9451 3.1997238 2.6162966 2.7807338 4.2021411 -514.9451 0 1118500 -514.9451 -514.9451 -2.7017709 -3.0491591 -3.1022353 -1.9539184 -514.9451 0 1118572 -514.9451 -514.9451 0.015353426 0.068247037 -0.004222067 -0.017964693 -514.9451 0 Loop time of 1.08506 on 1 procs for 416 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 = -514.943296808 -514.945101835 -514.945101835 Force two-norm initial, final = 0.653858 8.18713e-05 Force max component initial, final = 0.601373 5.38975e-05 Final line search alpha, max atom move = 1 5.38975e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82061 | 0.82061 | 0.82061 | 0.0 | 75.63 Neigh | 0.15867 | 0.15867 | 0.15867 | 0.0 | 14.62 Comm | 0.033615 | 0.033615 | 0.033615 | 0.0 | 3.10 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.04 Other | | 0.07159 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20310 ave 20310 max 20310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20310 Ave neighs/atom = 175.086 Neighbor list builds = 138 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 : 1118572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118572 -515.02539 -515.02539 -252.14653 232.44332 -71.614928 -917.26799 -515.02539 0 1118600 -515.02786 -515.02786 -6.2795316 -20.998218 2.834558 -0.67493508 -515.02786 0 1118700 -515.02794 -515.02794 5.4645509 3.2252612 -9.0171792 22.185571 -515.02794 0 1118800 -515.02794 -515.02794 1.3193011 0.983092 0.38771805 2.5870934 -515.02794 0 1118900 -515.02795 -515.02795 -0.10620978 1.4200567 0.7881084 -2.5267945 -515.02795 0 1119000 -515.02795 -515.02795 -0.31573347 -0.15257427 -0.83347741 0.038851263 -515.02795 0 1119100 -515.02795 -515.02795 -0.31717057 -0.37871242 -0.36422238 -0.20857691 -515.02795 0 1119200 -515.02795 -515.02795 -0.064346623 -0.13287842 -0.13829795 0.078136502 -515.02795 0 1119266 -515.02795 -515.02795 -0.0080493001 -0.013951145 -0.0051629602 -0.0050337951 -515.02795 0 Loop time of 1.62167 on 1 procs for 694 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 = -515.025394556 -515.027945291 -515.027945291 Force two-norm initial, final = 0.801851 1.92118e-05 Force max component initial, final = 0.724419 1.10157e-05 Final line search alpha, max atom move = 1 1.10157e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4027 | 1.4027 | 1.4027 | 0.0 | 86.50 Neigh | 0.091275 | 0.091275 | 0.091275 | 0.0 | 5.63 Comm | 0.024693 | 0.024693 | 0.024693 | 0.0 | 1.52 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.05 Other | | 0.102 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 1119266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119266 -515.11863 -515.11863 -299.92961 318.79533 -159.16786 -1059.4163 -515.11863 0 1119300 -515.12185 -515.12185 -8.661063 35.012847 -9.409592 -51.586443 -515.12185 0 1119400 -515.12193 -515.12193 -2.2820877 -2.3489433 -2.6840737 -1.813246 -515.12193 0 1119500 -515.12193 -515.12193 0.045080756 0.36015611 0.25048957 -0.47540341 -515.12193 0 1119600 -515.12193 -515.12193 -1.7314381e-05 -6.052631e-05 -0.00029039885 0.00029898202 -515.12193 0 1119609 -515.12193 -515.12193 -2.5230576e-05 -0.0019277531 0.0010587067 0.00079335467 -515.12193 0 Loop time of 0.801513 on 1 procs for 343 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 = -515.118628853 -515.121932097 -515.121932097 Force two-norm initial, final = 0.938358 1.93822e-06 Force max component initial, final = 0.836577 1.52184e-06 Final line search alpha, max atom move = 1 1.52184e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66665 | 0.66665 | 0.66665 | 0.0 | 83.17 Neigh | 0.058968 | 0.058968 | 0.058968 | 0.0 | 7.36 Comm | 0.028212 | 0.028212 | 0.028212 | 0.0 | 3.52 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.05 Other | | 0.04721 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 1119609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119609 -515.21727 -515.21727 -305.68468 440.96142 -210.00275 -1148.0127 -515.21727 0 1119700 -515.22102 -515.22102 15.06344 -0.38785493 47.854569 -2.276395 -515.22102 0 1119800 -515.22104 -515.22104 0.37609382 -0.19846155 0.81202317 0.51471983 -515.22104 0 1119900 -515.22104 -515.22104 -0.27133166 -0.1811325 -0.2845099 -0.34835257 -515.22104 0 1120000 -515.22104 -515.22104 -0.097112053 0.010149662 -0.19684763 -0.10463819 -515.22104 0 1120070 -515.22104 -515.22104 -0.00053261842 0.0016152601 0.0022384952 -0.0054516106 -515.22104 0 Loop time of 1.08729 on 1 procs for 461 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 = -515.217273696 -515.221036145 -515.221036145 Force two-norm initial, final = 1.03949 4.92743e-06 Force max component initial, final = 0.906405 4.30481e-06 Final line search alpha, max atom move = 1 4.30481e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85817 | 0.85817 | 0.85817 | 0.0 | 78.93 Neigh | 0.067843 | 0.067843 | 0.067843 | 0.0 | 6.24 Comm | 0.01667 | 0.01667 | 0.01667 | 0.0 | 1.53 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.05 Other | | 0.144 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1120070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120070 -515.31269 -515.31269 -268.60113 563.82635 -200.52179 -1169.1079 -515.31269 0 1120100 -515.31623 -515.31623 -54.023369 -121.70063 50.277863 -90.647339 -515.31623 0 1120200 -515.31651 -515.31651 -17.467962 15.445259 -47.943612 -19.905532 -515.31651 0 1120300 -515.31652 -515.31652 -3.9514819 -3.8866999 -2.3416374 -5.6261083 -515.31652 0 1120400 -515.31652 -515.31652 -1.5095702 -3.0778245 -2.7428864 1.2920004 -515.31652 0 1120500 -515.31652 -515.31652 0.021105122 0.027577958 0.031377972 0.0043594358 -515.31652 0 1120600 -515.31652 -515.31652 -0.0001290955 0.00017557411 -0.00093979372 0.00037693311 -515.31652 0 1120693 -515.31652 -515.31652 1.6121517e-05 1.769791e-05 1.8872745e-05 1.1793895e-05 -515.31652 0 Loop time of 1.4218 on 1 procs for 623 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 = -515.312693167 -515.31651941 -515.31651941 Force two-norm initial, final = 1.0865 3.50606e-08 Force max component initial, final = 0.922924 1.48983e-08 Final line search alpha, max atom move = 1 1.48983e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1314 | 1.1314 | 1.1314 | 0.0 | 79.58 Neigh | 0.081786 | 0.081786 | 0.081786 | 0.0 | 5.75 Comm | 0.066377 | 0.066377 | 0.066377 | 0.0 | 4.67 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.05 Other | | 0.1414 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 104 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 : 1120693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120693 -515.39398 -515.39398 -230.17328 582.22593 -157.94358 -1114.8022 -515.39398 0 1120700 -515.39668 -515.39668 -119.23032 -183.41074 -78.725708 -95.554514 -515.39668 0 1120800 -515.39743 -515.39743 1.8851087 -6.4606505 -7.8858793 20.001856 -515.39743 0 1120900 -515.39749 -515.39749 -0.52782433 -5.2130091 -4.8121466 8.4416827 -515.39749 0 1121000 -515.39752 -515.39752 -9.2795506 -4.8525819 -5.1817921 -17.804278 -515.39752 0 1121100 -515.39752 -515.39752 -1.3331392 -1.7773364 0.66781979 -2.889901 -515.39752 0 1121200 -515.39752 -515.39752 -0.011239148 -0.020097169 0.018169253 -0.031789527 -515.39752 0 1121246 -515.39752 -515.39752 -0.0072195489 -0.0083761235 0.0024536173 -0.01573614 -515.39752 0 Loop time of 1.48792 on 1 procs for 553 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 = -515.393980236 -515.397517325 -515.397517325 Force two-norm initial, final = 1.04501 2.63655e-05 Force max component initial, final = 0.879945 1.24235e-05 Final line search alpha, max atom move = 1 1.24235e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1759 | 1.1759 | 1.1759 | 0.0 | 79.03 Neigh | 0.21437 | 0.21437 | 0.21437 | 0.0 | 14.41 Comm | 0.042393 | 0.042393 | 0.042393 | 0.0 | 2.85 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.04 Other | | 0.05443 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20058 ave 20058 max 20058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20058 Ave neighs/atom = 172.914 Neighbor list builds = 296 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121246 -515.45114 -515.45114 -227.44373 460.2639 -123.45551 -1019.1396 -515.45114 0 1121300 -515.45407 -515.45407 -59.850978 -37.837581 -41.648897 -100.06646 -515.45407 0 1121400 -515.45416 -515.45416 -1.7864199 -3.8836123 0.13488151 -1.610529 -515.45416 0 1121500 -515.45416 -515.45416 -0.79773735 -1.438934 -0.056534142 -0.89774386 -515.45416 0 1121600 -515.45416 -515.45416 -0.69338592 -0.77802414 -0.40313923 -0.89899438 -515.45416 0 1121700 -515.45416 -515.45416 0.19345982 0.56487657 0.094459954 -0.07895706 -515.45416 0 1121722 -515.45416 -515.45416 0.13740255 0.081240377 0.1614527 0.16951456 -515.45416 0 Loop time of 1.09274 on 1 procs for 476 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 = -515.45113981 -515.454162435 -515.454162435 Force two-norm initial, final = 0.926951 0.000233726 Force max component initial, final = 0.804349 0.000133813 Final line search alpha, max atom move = 1 0.000133813 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92322 | 0.92322 | 0.92322 | 0.0 | 84.49 Neigh | 0.060342 | 0.060342 | 0.060342 | 0.0 | 5.52 Comm | 0.016591 | 0.016591 | 0.016591 | 0.0 | 1.52 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.05 Other | | 0.09192 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 1121722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121722 -515.47668 -515.47668 -139.89486 352.8888 -110.77324 -661.80014 -515.47668 0 1121800 -515.47811 -515.47811 -13.726935 7.392025 -0.20674639 -48.366084 -515.47811 0 1121900 -515.47815 -515.47815 29.957918 56.699639 56.072248 -22.898134 -515.47815 0 1122000 -515.47818 -515.47818 2.6855742 2.5065356 2.1444979 3.4056891 -515.47818 0 1122100 -515.47818 -515.47818 0.058751098 0.038032095 0.18800275 -0.049781551 -515.47818 0 1122200 -515.47818 -515.47818 -0.003884047 0.033140536 -0.020442395 -0.024350282 -515.47818 0 1122300 -515.47818 -515.47818 -0.025086849 -0.0079708742 -0.031244616 -0.036045059 -515.47818 0 1122400 -515.47818 -515.47818 -0.00035118273 6.5087641e-05 -0.0012654636 0.00014682772 -515.47818 0 1122500 -515.47818 -515.47818 -7.3191871e-09 -5.5592909e-07 5.2119459e-07 1.2776943e-08 -515.47818 0 1122541 -515.47818 -515.47818 -5.7642356e-09 4.6070862e-09 -1.076634e-09 -2.0823159e-08 -515.47818 0 Loop time of 2.10027 on 1 procs for 819 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 = -515.476678513 -515.478176271 -515.478176271 Force two-norm initial, final = 0.625505 3.03215e-11 Force max component initial, final = 0.522257 1.64346e-11 Final line search alpha, max atom move = 1 1.64346e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5082 | 1.5082 | 1.5082 | 0.0 | 71.81 Neigh | 0.29266 | 0.29266 | 0.29266 | 0.0 | 13.93 Comm | 0.10748 | 0.10748 | 0.10748 | 0.0 | 5.12 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.04 Other | | 0.1908 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 Neighbor list builds = 272 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122541 -515.46103 -515.46103 107.90101 351.8387 -96.419339 68.283674 -515.46103 0 1122600 -515.46193 -515.46193 -32.830969 -43.385881 -5.3447113 -49.762316 -515.46193 0 1122700 -515.46198 -515.46198 -10.233313 -7.1148554 -26.094558 2.5094743 -515.46198 0 1122800 -515.46198 -515.46198 0.29651331 1.2279396 -0.95867778 0.62027813 -515.46198 0 1122900 -515.46198 -515.46198 0.16775273 0.16184297 0.1706487 0.17076653 -515.46198 0 1122910 -515.46198 -515.46198 0.00022332138 0.0078682327 0.01067352 -0.017871789 -515.46198 0 Loop time of 0.87212 on 1 procs for 369 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 = -515.461025355 -515.46198228 -515.46198228 Force two-norm initial, final = 0.332743 4.15088e-05 Force max component initial, final = 0.27763 1.41032e-05 Final line search alpha, max atom move = 1 1.41032e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68786 | 0.68786 | 0.68786 | 0.0 | 78.87 Neigh | 0.099188 | 0.099188 | 0.099188 | 0.0 | 11.37 Comm | 0.013299 | 0.013299 | 0.013299 | 0.0 | 1.52 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.05 Other | | 0.0713 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 1122910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122910 -515.40263 -515.40263 410.07618 356.17953 -67.046676 941.0957 -515.40263 0 1123000 -515.40606 -515.40606 -4.672461 -12.035378 3.6267279 -5.6087333 -515.40606 0 1123100 -515.40609 -515.40609 1.9015565 0.74948098 2.3375825 2.6176059 -515.40609 0 1123200 -515.40609 -515.40609 -0.77333905 -1.3173936 -0.43481621 -0.56780729 -515.40609 0 1123300 -515.40609 -515.40609 -0.039810029 -0.036927545 -0.11365691 0.031154371 -515.40609 0 1123400 -515.40609 -515.40609 0.00043901185 0.012730479 -0.004905967 -0.006507476 -515.40609 0 1123500 -515.40609 -515.40609 7.3761952e-05 0.00024694868 -9.1243902e-05 6.5581079e-05 -515.40609 0 1123600 -515.40609 -515.40609 3.182827e-06 3.4383204e-06 1.9089941e-06 4.2011665e-06 -515.40609 0 1123619 -515.40609 -515.40609 -1.0792223e-08 -2.210766e-07 -2.4578664e-07 4.3448657e-07 -515.40609 0 Loop time of 1.56587 on 1 procs for 709 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 = -515.402632859 -515.406088661 -515.406088661 Force two-norm initial, final = 0.856105 9.26057e-10 Force max component initial, final = 0.742647 3.42868e-10 Final line search alpha, max atom move = 1 3.42868e-10 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3714 | 1.3714 | 1.3714 | 0.0 | 87.58 Neigh | 0.066172 | 0.066172 | 0.066172 | 0.0 | 4.23 Comm | 0.035068 | 0.035068 | 0.035068 | 0.0 | 2.24 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.05 Other | | 0.09227 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20054 ave 20054 max 20054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20054 Ave neighs/atom = 172.879 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 : 1123619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123619 -515.31227 -515.31227 523.03692 193.66031 -65.728378 1441.1788 -515.31227 0 1123700 -515.31868 -515.31868 -7.7261256 6.0175088 -22.803005 -6.392881 -515.31868 0 1123800 -515.3187 -515.3187 0.43700433 -0.77423895 1.2954368 0.78981511 -515.3187 0 1123900 -515.3187 -515.3187 -0.083059503 0.25801376 -0.012791079 -0.49440119 -515.3187 0 1124000 -515.3187 -515.3187 -0.12114352 -0.20537466 1.1349293 -1.2929851 -515.3187 0 1124100 -515.3187 -515.3187 -0.0089720211 0.017489642 -0.029067004 -0.015338702 -515.3187 0 1124200 -515.3187 -515.3187 -2.8035384e-05 -4.3191501e-06 -7.5961258e-05 -3.8257436e-06 -515.3187 0 1124300 -515.3187 -515.3187 -3.973977e-06 -3.9263212e-06 -6.2043469e-07 -7.3751751e-06 -515.3187 0 1124400 -515.3187 -515.3187 2.3871293e-09 -1.3350797e-07 1.0643559e-07 3.4233769e-08 -515.3187 0 1124432 -515.3187 -515.3187 -4.1177354e-10 -7.0361128e-09 -2.9829944e-08 3.5630736e-08 -515.3187 0 Loop time of 1.81077 on 1 procs for 813 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 = -515.312265527 -515.318700209 -515.318700209 Force two-norm initial, final = 1.2286 4.02632e-11 Force max component initial, final = 1.13753 2.81217e-11 Final line search alpha, max atom move = 1 2.81217e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.546 | 1.546 | 1.546 | 0.0 | 85.38 Neigh | 0.049467 | 0.049467 | 0.049467 | 0.0 | 2.73 Comm | 0.041931 | 0.041931 | 0.041931 | 0.0 | 2.32 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.05 Other | | 0.1723 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 1124432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124432 -515.20007 -515.20007 446.89802 -122.23343 -102.28274 1565.2102 -515.20007 0 1124500 -515.20738 -515.20738 -0.20350062 -5.3887654 3.4016886 1.376575 -515.20738 0 1124600 -515.20745 -515.20745 2.5503521 1.6055864 3.4523042 2.5931656 -515.20745 0 1124700 -515.20745 -515.20745 1.1153064 1.2052228 -1.9157748 4.0564714 -515.20745 0 1124800 -515.20745 -515.20745 0.0032423515 0.0023001913 0.0049133156 0.0025135475 -515.20745 0 1124900 -515.20745 -515.20745 -1.4672655e-05 -3.3732349e-05 -2.2335953e-05 1.2050336e-05 -515.20745 0 1124930 -515.20745 -515.20745 3.4103142e-07 9.8249951e-06 -1.284735e-05 4.0454495e-06 -515.20745 0 Loop time of 1.17671 on 1 procs for 498 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 = -515.200069865 -515.207449959 -515.207449959 Force two-norm initial, final = 1.33038 2.22407e-08 Force max component initial, final = 1.23576 1.01453e-08 Final line search alpha, max atom move = 1 1.01453e-08 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90146 | 0.90146 | 0.90146 | 0.0 | 76.61 Neigh | 0.13702 | 0.13702 | 0.13702 | 0.0 | 11.64 Comm | 0.033681 | 0.033681 | 0.033681 | 0.0 | 2.86 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.0089209 | 0.0089209 | 0.0089209 | 0.0 | 0.76 Other | | 0.09551 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 77 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 : 1124930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124930 -515.07162 -515.07162 305.60377 -484.56908 -169.96305 1571.3434 -515.07162 0 1125000 -515.07879 -515.07879 -8.7787173 -26.379629 57.212503 -57.169025 -515.07879 0 1125100 -515.07885 -515.07885 -4.4691891 -7.1828937 -4.6293124 -1.5953612 -515.07885 0 1125200 -515.07885 -515.07885 1.7183228 3.7306244 -0.19935494 1.6236988 -515.07885 0 1125300 -515.07885 -515.07885 0.0036004632 -0.030027224 0.054579447 -0.013750833 -515.07885 0 1125393 -515.07885 -515.07885 0.0017431705 0.0025234504 0.0042198748 -0.0015138137 -515.07885 0 Loop time of 1.11912 on 1 procs for 463 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 = -515.071617915 -515.078846893 -515.078846893 Force two-norm initial, final = 1.39018 6.48431e-06 Force max component initial, final = 1.24089 3.33285e-06 Final line search alpha, max atom move = 1 3.33285e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89353 | 0.89353 | 0.89353 | 0.0 | 79.84 Neigh | 0.085652 | 0.085652 | 0.085652 | 0.0 | 7.65 Comm | 0.048172 | 0.048172 | 0.048172 | 0.0 | 4.30 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.05 Other | | 0.09112 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1125393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125393 -514.9338 -514.9338 134.90335 -798.90663 -267.39413 1471.0108 -514.9338 0 1125400 -514.93889 -514.93889 -80.211681 -344.55448 -278.59482 382.51426 -514.93889 0 1125500 -514.94007 -514.94007 -6.4759846 -9.6421363 14.77266 -24.558478 -514.94007 0 1125600 -514.94008 -514.94008 -5.0941581 -8.6071417 -6.5591784 -0.11615409 -514.94008 0 1125700 -514.94008 -514.94008 -0.19331861 -0.34019067 0.001768548 -0.24153371 -514.94008 0 1125800 -514.94008 -514.94008 0.019578464 0.056016219 -0.0046529454 0.0073721193 -514.94008 0 1125803 -514.94008 -514.94008 0.040424844 0.042617428 0.072015247 0.0066418562 -514.94008 0 Loop time of 0.945055 on 1 procs for 410 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 = -514.933804921 -514.940077118 -514.940077118 Force two-norm initial, final = 1.41265 6.82711e-05 Force max component initial, final = 1.16185 5.68826e-05 Final line search alpha, max atom move = 1 5.68826e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76646 | 0.76646 | 0.76646 | 0.0 | 81.10 Neigh | 0.041983 | 0.041983 | 0.041983 | 0.0 | 4.44 Comm | 0.026916 | 0.026916 | 0.026916 | 0.0 | 2.85 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.05 Other | | 0.1091 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1125803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125803 -514.79428 -514.79428 62.949541 -870.23951 -331.11498 1390.2031 -514.79428 0 1125900 -514.7998 -514.7998 2.599733 -2.2175391 2.1421431 7.8745949 -514.7998 0 1126000 -514.79981 -514.79981 -1.1012133 -1.9222649 -1.2002361 -0.18113886 -514.79981 0 1126100 -514.79981 -514.79981 0.084313383 0.33105346 0.17789576 -0.25600907 -514.79981 0 1126200 -514.79981 -514.79981 0.0058078254 0.031818573 0.018768233 -0.033163329 -514.79981 0 1126300 -514.79981 -514.79981 0.0087925751 0.0073101577 0.011475174 0.0075923934 -514.79981 0 1126400 -514.79981 -514.79981 8.3211179e-06 5.7897228e-05 -1.7446054e-05 -1.548782e-05 -514.79981 0 1126500 -514.79981 -514.79981 3.5048745e-06 9.1622337e-06 -4.2969176e-06 5.6493076e-06 -514.79981 0 1126544 -514.79981 -514.79981 -2.5421103e-07 -2.0844545e-07 -3.4356441e-07 -2.1062322e-07 -514.79981 0 Loop time of 1.7199 on 1 procs for 741 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 = -514.794284579 -514.799809142 -514.799809142 Force two-norm initial, final = 1.38865 5.43527e-10 Force max component initial, final = 1.09811 2.7139e-10 Final line search alpha, max atom move = 1 2.7139e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4267 | 1.4267 | 1.4267 | 0.0 | 82.95 Neigh | 0.044593 | 0.044593 | 0.044593 | 0.0 | 2.59 Comm | 0.02503 | 0.02503 | 0.02503 | 0.0 | 1.46 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.05 Other | | 0.2225 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1126544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126544 -514.66188 -514.66188 115.84366 -682.32426 -341.4436 1371.2988 -514.66188 0 1126600 -514.66692 -514.66692 6.0421119 13.768594 5.4548137 -1.0970724 -514.66692 0 1126700 -514.66701 -514.66701 -1.4634971 -2.8904159 -0.63388538 -0.86619014 -514.66701 0 1126800 -514.66701 -514.66701 0.02886209 -0.28478155 -0.13674096 0.50810878 -514.66701 0 1126847 -514.66701 -514.66701 -0.03242793 0.0070529312 -0.024774544 -0.079562177 -514.66701 0 Loop time of 0.786187 on 1 procs for 303 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 = -514.661883886 -514.66700865 -514.66700865 Force two-norm initial, final = 1.30518 9.9175e-05 Force max component initial, final = 1.08323 6.28324e-05 Final line search alpha, max atom move = 1 6.28324e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62017 | 0.62017 | 0.62017 | 0.0 | 78.88 Neigh | 0.075408 | 0.075408 | 0.075408 | 0.0 | 9.59 Comm | 0.028271 | 0.028271 | 0.028271 | 0.0 | 3.60 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.04 Other | | 0.06195 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 91 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 : 1126847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126847 -514.54483 -514.54483 192.87118 -415.78387 -319.30933 1313.7067 -514.54483 0 1126900 -514.54928 -514.54928 -33.201558 -31.658701 -48.425226 -19.520749 -514.54928 0 1127000 -514.54937 -514.54937 4.9210857 4.3162989 -0.75590156 11.20286 -514.54937 0 1127100 -514.54937 -514.54937 2.982187 2.7119721 1.5719422 4.6626466 -514.54937 0 1127200 -514.54937 -514.54937 0.053301518 -3.2893791 2.0464393 1.4028444 -514.54937 0 1127300 -514.54937 -514.54937 -0.072468405 -0.50868513 0.056856214 0.2344237 -514.54937 0 1127400 -514.54937 -514.54937 -0.0037508714 0.020654222 -0.013144109 -0.018762727 -514.54937 0 1127500 -514.54937 -514.54937 -0.00042570213 -0.00037683572 -0.00046788597 -0.00043238471 -514.54937 0 1127600 -514.54937 -514.54937 -0.00033122348 -0.0003213596 -0.00032606835 -0.00034624249 -514.54937 0 1127700 -514.54937 -514.54937 -2.40768e-08 -2.9052855e-08 -6.7132425e-09 -3.6464302e-08 -514.54937 0 1127719 -514.54937 -514.54937 1.3966913e-08 8.0742552e-09 2.3373844e-08 1.0452641e-08 -514.54937 0 Loop time of 2.10563 on 1 procs for 872 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 = -514.544826495 -514.549373366 -514.549373366 Force two-norm initial, final = 1.1808 2.63205e-11 Force max component initial, final = 1.03783 1.84693e-11 Final line search alpha, max atom move = 1 1.84693e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7174 | 1.7174 | 1.7174 | 0.0 | 81.56 Neigh | 0.11883 | 0.11883 | 0.11883 | 0.0 | 5.64 Comm | 0.043857 | 0.043857 | 0.043857 | 0.0 | 2.08 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.05 Other | | 0.2243 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19898 ave 19898 max 19898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19898 Ave neighs/atom = 171.534 Neighbor list builds = 128 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 : 1127719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127719 -514.62108 -514.62108 -281.64993 86.514561 206.32807 -1137.7924 -514.62108 0 1127800 -514.62415 -514.62415 2.4583615 2.40214 1.6047833 3.3681612 -514.62415 0 1127900 -514.62416 -514.62416 -0.71405277 0.77593922 -3.5913734 0.67327591 -514.62416 0 1128000 -514.62416 -514.62416 -0.32704139 1.0084971 -2.3350657 0.34544444 -514.62416 0 1128100 -514.62416 -514.62416 -0.86592874 -0.14975437 -1.2563114 -1.1917204 -514.62416 0 1128200 -514.62416 -514.62416 0.00022109856 0.001266285 -0.0027382023 0.0021352129 -514.62416 0 1128300 -514.62416 -514.62416 -0.00016351515 -6.5742882e-05 -0.00044058497 1.5782408e-05 -514.62416 0 1128400 -514.62416 -514.62416 7.4208176e-06 7.1336301e-06 6.0645576e-06 9.064265e-06 -514.62416 0 1128471 -514.62416 -514.62416 3.4182122e-07 3.6513682e-07 1.1445615e-07 5.4587068e-07 -514.62416 0 Loop time of 1.52983 on 1 procs for 752 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 = -514.621077372 -514.624159915 -514.624159915 Force two-norm initial, final = 0.959285 5.29568e-10 Force max component initial, final = 0.898997 4.31341e-10 Final line search alpha, max atom move = 1 4.31341e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3171 | 1.3171 | 1.3171 | 0.0 | 86.10 Neigh | 0.063752 | 0.063752 | 0.063752 | 0.0 | 4.17 Comm | 0.02406 | 0.02406 | 0.02406 | 0.0 | 1.57 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.05 Other | | 0.1239 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1128471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128471 -514.523 -514.523 268.04433 -202.38212 -256.04687 1262.562 -514.523 0 1128500 -514.52662 -514.52662 -79.082283 -86.347972 -118.92514 -31.973732 -514.52662 0 1128600 -514.52686 -514.52686 12.269844 9.4117445 21.097162 6.3006246 -514.52686 0 1128700 -514.52686 -514.52686 -0.62465489 -0.77282186 -0.85447702 -0.24666578 -514.52686 0 1128800 -514.52686 -514.52686 -0.010137245 0.23258071 -0.16973982 -0.09325262 -514.52686 0 1128900 -514.52686 -514.52686 0.008314257 0.0024442161 -0.0017040438 0.024202599 -514.52686 0 1128939 -514.52686 -514.52686 -0.0050379428 -0.0020536379 -0.0042462002 -0.0088139903 -514.52686 0 Loop time of 0.759264 on 1 procs for 468 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 = -514.522996299 -514.526859607 -514.526859607 Force two-norm initial, final = 1.08672 7.9376e-06 Force max component initial, final = 0.997375 6.96197e-06 Final line search alpha, max atom move = 1 6.96197e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63455 | 0.63455 | 0.63455 | 0.0 | 83.57 Neigh | 0.029491 | 0.029491 | 0.029491 | 0.0 | 3.88 Comm | 0.01607 | 0.01607 | 0.01607 | 0.0 | 2.12 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.07 Other | | 0.07855 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1128939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128939 -514.45214 -514.45214 272.92053 -89.647656 -245.66039 1154.0696 -514.45214 0 1129000 -514.45511 -514.45511 39.669142 38.019558 38.331042 42.656827 -514.45511 0 1129100 -514.45517 -514.45517 -2.1067214 -9.9366682 -8.780427 12.396931 -514.45517 0 1129200 -514.45519 -514.45519 -5.0830228 -6.4987976 -6.3293878 -2.4208831 -514.45519 0 1129300 -514.45519 -514.45519 -0.59095145 2.7626098 -2.1187746 -2.4166896 -514.45519 0 1129400 -514.45519 -514.45519 -0.18546562 -0.32848075 -0.16927162 -0.058644489 -514.45519 0 1129500 -514.45519 -514.45519 0.00012300428 0.00050663608 0.00019362405 -0.00033124729 -514.45519 0 1129599 -514.45519 -514.45519 -0.00064875685 -0.00093578535 -0.00043142939 -0.0005790558 -514.45519 0 Loop time of 1.74676 on 1 procs for 660 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 = -514.452138208 -514.45518797 -514.45518797 Force two-norm initial, final = 0.981214 9.45593e-07 Force max component initial, final = 0.911845 7.39516e-07 Final line search alpha, max atom move = 1 7.39516e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4166 | 1.4166 | 1.4166 | 0.0 | 81.10 Neigh | 0.19217 | 0.19217 | 0.19217 | 0.0 | 11.00 Comm | 0.041548 | 0.041548 | 0.041548 | 0.0 | 2.38 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.04 Other | | 0.09559 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 260 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129599 -514.40918 -514.40918 213.1885 -49.198991 -220.66634 909.43084 -514.40918 0 1129600 -514.40931 -514.40931 -223.1274 -205.24345 -262.43615 -201.70261 -514.40931 0 1129700 -514.41102 -514.41102 -8.5086795 -6.9575737 6.9184303 -25.486895 -514.41102 0 1129800 -514.41103 -514.41103 0.35952986 -7.8449527 3.308166 5.6153763 -514.41103 0 1129900 -514.41103 -514.41103 0.083919302 0.14990147 0.21881511 -0.11695867 -514.41103 0 1130000 -514.41103 -514.41103 -0.076867916 -0.21650882 0.0017710615 -0.015865988 -514.41103 0 1130100 -514.41103 -514.41103 0.0010312407 0.0048090528 -0.00090169315 -0.00081363739 -514.41103 0 1130200 -514.41103 -514.41103 0.00011251413 -0.00019957448 0.00026145454 0.00027566232 -514.41103 0 1130300 -514.41103 -514.41103 -1.9430108e-05 -1.7899154e-05 -2.2117937e-05 -1.8273235e-05 -514.41103 0 1130378 -514.41103 -514.41103 1.2743091e-08 4.1043136e-08 1.1601246e-08 -1.4415108e-08 -514.41103 0 Loop time of 1.77904 on 1 procs for 779 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 = -514.409182625 -514.411028857 -514.411028857 Force two-norm initial, final = 0.77368 5.83433e-11 Force max component initial, final = 0.718696 3.24398e-11 Final line search alpha, max atom move = 1 3.24398e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4939 | 1.4939 | 1.4939 | 0.0 | 83.97 Neigh | 0.050435 | 0.050435 | 0.050435 | 0.0 | 2.83 Comm | 0.06922 | 0.06922 | 0.06922 | 0.0 | 3.89 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.05 Other | | 0.1644 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1130378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130378 -514.38953 -514.38953 88.621295 -75.999547 -151.29462 493.15805 -514.38953 0 1130400 -514.39006 -514.39006 -17.025697 -21.293634 -19.717758 -10.0657 -514.39006 0 1130500 -514.39013 -514.39013 0.949112 -4.2382444 5.6623638 1.4232167 -514.39013 0 1130600 -514.39013 -514.39013 0.47360685 -1.5858415 6.7572393 -3.7505773 -514.39013 0 1130700 -514.39013 -514.39013 0.53476782 -0.82532984 -0.61871411 3.0483474 -514.39013 0 1130800 -514.39013 -514.39013 0.0009781366 -0.00047914275 0.075733127 -0.072319575 -514.39013 0 1130900 -514.39013 -514.39013 0.00010770776 -0.0002757079 -0.0022254691 0.0028243003 -514.39013 0 1131000 -514.39013 -514.39013 -4.1838667e-06 -2.1732625e-05 0.00017799659 -0.00016881556 -514.39013 0 1131100 -514.39013 -514.39013 1.6349119e-06 6.9394056e-07 -6.9716338e-06 1.1182429e-05 -514.39013 0 1131169 -514.39013 -514.39013 2.4506581e-08 -7.3027791e-08 3.1044338e-08 1.155032e-07 -514.39013 0 Loop time of 1.77869 on 1 procs for 791 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 = -514.389530827 -514.390132516 -514.390132516 Force two-norm initial, final = 0.430834 1.14606e-10 Force max component initial, final = 0.389789 9.12873e-11 Final line search alpha, max atom move = 1 9.12873e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5818 | 1.5818 | 1.5818 | 0.0 | 88.93 Neigh | 0.03919 | 0.03919 | 0.03919 | 0.0 | 2.20 Comm | 0.033708 | 0.033708 | 0.033708 | 0.0 | 1.90 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.05 Other | | 0.123 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1131169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131169 -514.38663 -514.38663 26.79522 -29.936583 -32.768429 143.09067 -514.38663 0 1131200 -514.38672 -514.38672 7.1654583 8.7954298 10.042413 2.6585317 -514.38672 0 1131300 -514.38673 -514.38673 9.277652 9.9968404 8.3667476 9.4693679 -514.38673 0 1131400 -514.38673 -514.38673 0.17902151 0.050635306 -0.66735226 1.1537815 -514.38673 0 1131500 -514.38673 -514.38673 -0.12648035 -0.56745711 -0.04296146 0.23097753 -514.38673 0 1131600 -514.38673 -514.38673 0.0005386318 -0.00025827478 0.0024180218 -0.00054385158 -514.38673 0 1131700 -514.38673 -514.38673 -2.8289237e-05 -9.2889918e-05 -6.7027114e-05 7.5049319e-05 -514.38673 0 1131800 -514.38673 -514.38673 -2.8131879e-09 -2.2275267e-09 -6.5151645e-09 3.0312739e-10 -514.38673 0 1131808 -514.38673 -514.38673 -9.9408168e-08 -1.3914264e-07 -1.1935466e-07 -3.9727209e-08 -514.38673 0 Loop time of 1.40312 on 1 procs for 639 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 = -514.386633075 -514.386733194 -514.386733194 Force two-norm initial, final = 0.127502 1.49991e-10 Force max component initial, final = 0.113105 1.09988e-10 Final line search alpha, max atom move = 1 1.09988e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2325 | 1.2325 | 1.2325 | 0.0 | 87.84 Neigh | 0.011566 | 0.011566 | 0.011566 | 0.0 | 0.82 Comm | 0.036834 | 0.036834 | 0.036834 | 0.0 | 2.63 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.05 Other | | 0.1213 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 1131808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131808 -514.39954 -514.39954 -3.5733738 63.456758 97.143836 -171.32072 -514.39954 0 1131900 -514.39972 -514.39972 0.32172568 -5.9320482 -3.6359243 10.53315 -514.39972 0 1132000 -514.39972 -514.39972 0.72931512 -0.83244992 -1.7632322 4.7836275 -514.39972 0 1132100 -514.39973 -514.39973 -3.8074117 -3.7632436 -3.3577551 -4.3012364 -514.39973 0 1132200 -514.39973 -514.39973 0.9899482 1.3921556 0.6864345 0.8912545 -514.39973 0 1132300 -514.39973 -514.39973 -0.87076814 -0.89362666 -0.53660543 -1.1820723 -514.39973 0 1132379 -514.39973 -514.39973 0.08991601 0.081699986 0.071440389 0.11660765 -514.39973 0 Loop time of 1.30732 on 1 procs for 571 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 = -514.39954011 -514.399727476 -514.399727476 Force two-norm initial, final = 0.17815 0.000126249 Force max component initial, final = 0.135422 9.21766e-05 Final line search alpha, max atom move = 1 9.21766e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1716 | 1.1716 | 1.1716 | 0.0 | 89.62 Neigh | 0.038427 | 0.038427 | 0.038427 | 0.0 | 2.94 Comm | 0.019095 | 0.019095 | 0.019095 | 0.0 | 1.46 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.05 Other | | 0.07743 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 1132379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132379 -514.43225 -514.43225 -87.305125 90.30844 185.59634 -537.82016 -514.43225 0 1132400 -514.43304 -514.43304 31.677343 95.358426 23.248857 -23.575254 -514.43304 0 1132500 -514.43316 -514.43316 35.367975 25.677379 63.079174 17.347372 -514.43316 0 1132600 -514.43317 -514.43317 0.088362237 -0.049138503 0.2420931 0.072132116 -514.43317 0 1132700 -514.43317 -514.43317 0.053866261 0.062275509 -0.042136081 0.14145935 -514.43317 0 1132800 -514.43317 -514.43317 -0.0048370524 -0.003274507 -0.0053742314 -0.0058624189 -514.43317 0 1132900 -514.43317 -514.43317 -1.4371809e-06 -6.3692611e-06 2.8435136e-06 -7.8579516e-07 -514.43317 0 1132925 -514.43317 -514.43317 1.6563992e-05 2.5675131e-05 1.6940169e-05 7.0766776e-06 -514.43317 0 Loop time of 1.33473 on 1 procs for 546 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 = -514.432246798 -514.433165361 -514.433165361 Force two-norm initial, final = 0.48158 2.50087e-08 Force max component initial, final = 0.425119 2.02932e-08 Final line search alpha, max atom move = 1 2.02932e-08 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0732 | 1.0732 | 1.0732 | 0.0 | 80.41 Neigh | 0.099335 | 0.099335 | 0.099335 | 0.0 | 7.44 Comm | 0.019935 | 0.019935 | 0.019935 | 0.0 | 1.49 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.05 Other | | 0.1415 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 1132925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132925 -514.49051 -514.49051 -199.01273 74.812837 220.09805 -891.94907 -514.49051 0 1133000 -514.4926 -514.4926 -14.715014 -26.063284 -58.486744 40.404987 -514.4926 0 1133100 -514.49262 -514.49262 1.4401292 0.061694803 1.3628335 2.8958592 -514.49262 0 1133200 -514.49262 -514.49262 -2.8532555 -2.9551899 -2.5002633 -3.1043133 -514.49262 0 1133300 -514.49262 -514.49262 -0.011619038 -0.083046189 0.058386998 -0.010197924 -514.49262 0 1133400 -514.49262 -514.49262 -0.0076832726 0.018682545 0.076050276 -0.11778264 -514.49262 0 1133449 -514.49262 -514.49262 0.0048147979 -0.015285176 0.027973742 0.0017558282 -514.49262 0 Loop time of 1.21095 on 1 procs for 524 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 = -514.490506624 -514.492621988 -514.492621988 Force two-norm initial, final = 0.7669 2.64736e-05 Force max component initial, final = 0.704982 2.21049e-05 Final line search alpha, max atom move = 1 2.21049e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99953 | 0.99953 | 0.99953 | 0.0 | 82.54 Neigh | 0.042404 | 0.042404 | 0.042404 | 0.0 | 3.50 Comm | 0.032997 | 0.032997 | 0.032997 | 0.0 | 2.72 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.05 Other | | 0.1353 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 1133449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133449 -514.57569 -514.57569 -243.23982 125.36169 230.11904 -1085.2002 -514.57569 0 1133500 -514.57871 -514.57871 -57.092728 -35.511486 -60.40749 -75.359207 -514.57871 0 1133600 -514.57881 -514.57881 -0.23261629 -2.2345835 1.2980145 0.23872016 -514.57881 0 1133700 -514.57881 -514.57881 -0.44473072 -1.1714486 -0.25685354 0.094109952 -514.57881 0 1133800 -514.57881 -514.57881 -0.051128738 -0.040982728 -0.061433039 -0.050970446 -514.57881 0 1133900 -514.57881 -514.57881 -8.3284142e-06 -2.4742942e-05 5.2943226e-06 -5.5366228e-06 -514.57881 0 1134000 -514.57881 -514.57881 -3.1623901e-06 -2.6568018e-06 -3.3641137e-06 -3.4662547e-06 -514.57881 0 1134100 -514.57881 -514.57881 -3.6560389e-08 -7.8800936e-08 -2.3716936e-08 -7.1632934e-09 -514.57881 0 1134129 -514.57881 -514.57881 3.2160135e-08 6.0113218e-08 2.8964567e-08 7.4026194e-09 -514.57881 0 Loop time of 1.54551 on 1 procs for 680 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 = -514.575686306 -514.578806535 -514.578806535 Force two-norm initial, final = 0.930986 5.63517e-11 Force max component initial, final = 0.85759 4.74963e-11 Final line search alpha, max atom move = 1 4.74963e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3072 | 1.3072 | 1.3072 | 0.0 | 84.58 Neigh | 0.054402 | 0.054402 | 0.054402 | 0.0 | 3.52 Comm | 0.038753 | 0.038753 | 0.038753 | 0.0 | 2.51 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.05 Other | | 0.1443 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 1134129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134129 -514.68304 -514.68304 -231.56788 249.66002 239.07292 -1183.4366 -514.68304 0 1134200 -514.68676 -514.68676 15.377394 -2.4040762 12.083117 36.453142 -514.68676 0 1134300 -514.68682 -514.68682 -3.6731398 -3.479948 -2.960834 -4.5786374 -514.68682 0 1134400 -514.68683 -514.68683 0.66694055 0.29962943 0.39646023 1.304732 -514.68683 0 1134500 -514.68683 -514.68683 0.015082876 0.11887331 0.024951781 -0.098576461 -514.68683 0 1134600 -514.68683 -514.68683 -0.008826528 -0.0061690176 -0.015177132 -0.0051334344 -514.68683 0 1134700 -514.68683 -514.68683 -0.0012385249 -0.0009870635 -0.0014137066 -0.0013148046 -514.68683 0 1134800 -514.68683 -514.68683 -8.8107912e-05 -0.00012692835 -4.9701801e-05 -8.7693583e-05 -514.68683 0 1134837 -514.68683 -514.68683 1.0099761e-06 -3.1169439e-05 -9.9641351e-05 0.00013384072 -514.68683 0 Loop time of 1.71121 on 1 procs for 708 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 = -514.683038864 -514.68682612 -514.68682612 Force two-norm initial, final = 1.0295 1.34627e-07 Force max component initial, final = 0.935061 1.05764e-07 Final line search alpha, max atom move = 1 1.05764e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3455 | 1.3455 | 1.3455 | 0.0 | 78.63 Neigh | 0.12707 | 0.12707 | 0.12707 | 0.0 | 7.43 Comm | 0.054053 | 0.054053 | 0.054053 | 0.0 | 3.16 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.05 Other | | 0.1836 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 Neighbor list builds = 114 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 : 1134837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134837 -514.80567 -514.80567 -177.02397 461.48131 262.06516 -1254.6184 -514.80567 0 1134900 -514.80984 -514.80984 54.382269 96.212232 47.747756 19.186819 -514.80984 0 1135000 -514.80998 -514.80998 5.5051379 -4.1455648 -1.0721383 21.733117 -514.80998 0 1135100 -514.81001 -514.81001 10.813113 -2.2793981 -1.1757397 35.894478 -514.81001 0 1135200 -514.81002 -514.81002 0.23638965 0.41199013 -0.049230135 0.34640896 -514.81002 0 1135300 -514.81002 -514.81002 0.97797868 0.89551451 0.20118019 1.8372414 -514.81002 0 1135400 -514.81002 -514.81002 0.0013691326 -0.0061798332 0.0043010287 0.0059862022 -514.81002 0 1135500 -514.81002 -514.81002 0.00018557556 1.5514607e-05 0.00018501182 0.00035620024 -514.81002 0 1135600 -514.81002 -514.81002 -6.6431642e-10 8.0962463e-06 -8.9294606e-06 8.3122137e-07 -514.81002 0 1135700 -514.81002 -514.81002 -5.8106075e-08 9.0485461e-09 -3.5573304e-08 -1.4779347e-07 -514.81002 0 1135701 -514.81002 -514.81002 6.3326001e-10 5.2604572e-09 -9.6268496e-09 6.2661724e-09 -514.81002 0 Loop time of 2.42749 on 1 procs for 864 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 = -514.805668354 -514.81001964 -514.81001964 Force two-norm initial, final = 1.13405 2.0032e-11 Force max component initial, final = 0.991155 7.60408e-12 Final line search alpha, max atom move = 1 7.60408e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7025 | 1.7025 | 1.7025 | 0.0 | 70.14 Neigh | 0.44842 | 0.44842 | 0.44842 | 0.0 | 18.47 Comm | 0.088168 | 0.088168 | 0.088168 | 0.0 | 3.63 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.04 Other | | 0.1871 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 472 Dangerous builds = 417 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135701 -514.93649 -514.93649 -120.31927 684.26148 274.11204 -1319.3313 -514.93649 0 1135800 -514.94125 -514.94125 -30.582884 -30.782806 -33.21725 -27.748595 -514.94125 0 1135900 -514.9413 -514.9413 -8.5396414 5.22059 6.7727692 -37.612283 -514.9413 0 1136000 -514.94131 -514.94131 6.2658255 4.3604957 4.4054964 10.031485 -514.94131 0 1136100 -514.94131 -514.94131 0.013245282 0.053714315 0.79893557 -0.81291404 -514.94131 0 1136200 -514.94131 -514.94131 0.21524649 -0.40481741 -0.61061866 1.6611755 -514.94131 0 1136221 -514.94131 -514.94131 0.084147872 0.12731988 0.12730842 -0.0021846878 -514.94131 0 Loop time of 1.36729 on 1 procs for 520 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 = -514.936490528 -514.941311504 -514.941311504 Force two-norm initial, final = 1.24991 0.000151605 Force max component initial, final = 1.04217 0.000100555 Final line search alpha, max atom move = 1 0.000100555 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0027 | 1.0027 | 1.0027 | 0.0 | 73.33 Neigh | 0.25975 | 0.25975 | 0.25975 | 0.0 | 19.00 Comm | 0.040444 | 0.040444 | 0.040444 | 0.0 | 2.96 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.04 Other | | 0.06371 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 230 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136221 -515.0674 -515.0674 -128.9535 759.08185 240.47355 -1386.4159 -515.0674 0 1136300 -515.07259 -515.07259 -7.0966775 -5.7053646 -23.138184 7.5535165 -515.07259 0 1136400 -515.07268 -515.07268 1.5848403 -1.3006214 2.8761329 3.1790093 -515.07268 0 1136500 -515.07268 -515.07268 1.7077369 2.7198176 1.4630743 0.94031892 -515.07268 0 1136600 -515.07268 -515.07268 -0.034692103 -0.28021468 0.042499874 0.1336385 -515.07268 0 1136700 -515.07268 -515.07268 -0.03312507 -0.064970272 -0.010548027 -0.02385691 -515.07268 0 1136800 -515.07268 -515.07268 -0.032958347 -0.017859384 -0.046691721 -0.034323937 -515.07268 0 1136900 -515.07268 -515.07268 -0.00011178776 -2.8461123e-05 -0.00022198158 -8.4920583e-05 -515.07268 0 1137000 -515.07268 -515.07268 -2.8237119e-07 -2.3049511e-07 -4.0623899e-07 -2.1037948e-07 -515.07268 0 1137085 -515.07268 -515.07268 -2.6863521e-09 1.8831454e-09 1.7627293e-09 -1.1704931e-08 -515.07268 0 Loop time of 1.96924 on 1 procs for 864 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 = -515.067400113 -515.072679884 -515.072679884 Force two-norm initial, final = 1.31769 1.73807e-11 Force max component initial, final = 1.09509 9.24843e-12 Final line search alpha, max atom move = 1 9.24843e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6683 | 1.6683 | 1.6683 | 0.0 | 84.72 Neigh | 0.063663 | 0.063663 | 0.063663 | 0.0 | 3.23 Comm | 0.028085 | 0.028085 | 0.028085 | 0.0 | 1.43 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.05 Other | | 0.2081 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 1137085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137085 -515.18977 -515.18977 -252.81623 588.51681 137.30226 -1484.2678 -515.18977 0 1137100 -515.19516 -515.19516 -174.48257 -53.415473 -457.33385 -12.698386 -515.19516 0 1137200 -515.19585 -515.19585 -2.3260344 -2.4184395 -2.5706022 -1.9890615 -515.19585 0 1137300 -515.19586 -515.19586 -2.8560457 -5.7562223 -0.076175306 -2.7357394 -515.19586 0 1137400 -515.19586 -515.19586 0.0060327312 0.050340702 -0.047820104 0.015577596 -515.19586 0 1137498 -515.19586 -515.19586 0.00063000547 0.0033583348 -0.0047251477 0.0032568293 -515.19586 0 Loop time of 0.98586 on 1 procs for 413 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 = -515.189765558 -515.195859801 -515.195859801 Force two-norm initial, final = 1.32386 5.29898e-06 Force max component initial, final = 1.17232 3.73162e-06 Final line search alpha, max atom move = 1 3.73162e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78652 | 0.78652 | 0.78652 | 0.0 | 79.78 Neigh | 0.084024 | 0.084024 | 0.084024 | 0.0 | 8.52 Comm | 0.058195 | 0.058195 | 0.058195 | 0.0 | 5.90 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.05 Other | | 0.05654 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 1137498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137498 -515.29838 -515.29838 -447.16111 268.40252 -6.1960163 -1603.6898 -515.29838 0 1137500 -515.29886 -515.29886 -197.13956 -319.70044 -301.50627 29.788027 -515.29886 0 1137600 -515.30542 -515.30542 61.103061 48.531159 87.288792 47.489232 -515.30542 0 1137700 -515.30549 -515.30549 -7.4628572 -19.605 -21.069742 18.28617 -515.30549 0 1137800 -515.30551 -515.30551 -5.3061435 -0.95982609 -0.754093 -14.204511 -515.30551 0 1137900 -515.30551 -515.30551 0.14744163 0.029322745 0.16816722 0.24483491 -515.30551 0 1138000 -515.30551 -515.30551 0.17021716 0.11221819 0.20347616 0.19495712 -515.30551 0 1138044 -515.30551 -515.30551 -0.00054607538 0.0042193163 -0.0048947022 -0.0009628403 -515.30551 0 Loop time of 1.51094 on 1 procs for 546 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 = -515.29838147 -515.305511913 -515.305511913 Force two-norm initial, final = 1.34559 7.9034e-06 Force max component initial, final = 1.26646 3.86462e-06 Final line search alpha, max atom move = 1 3.86462e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0889 | 1.0889 | 1.0889 | 0.0 | 72.07 Neigh | 0.23582 | 0.23582 | 0.23582 | 0.0 | 15.61 Comm | 0.089745 | 0.089745 | 0.089745 | 0.0 | 5.94 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.04 Other | | 0.09565 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 260 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138044 -515.39023 -515.39023 -565.7509 -15.571251 -96.404095 -1585.2773 -515.39023 0 1138100 -515.39696 -515.39696 -61.370131 -67.353871 -53.139218 -63.617306 -515.39696 0 1138200 -515.39717 -515.39717 -27.616485 -4.4598208 -9.0417327 -69.347901 -515.39717 0 1138300 -515.39722 -515.39722 -11.104064 -3.6303049 -2.4915111 -27.190376 -515.39722 0 1138400 -515.39724 -515.39724 -5.1339265 -5.3526865 -2.9185826 -7.1305105 -515.39724 0 1138500 -515.39724 -515.39724 0.042855301 0.014316014 0.048370374 0.065879515 -515.39724 0 1138600 -515.39724 -515.39724 0.0011387997 0.011492623 0.0046209551 -0.012697179 -515.39724 0 1138678 -515.39724 -515.39724 -7.4106964e-05 -0.00030376672 -7.1600905e-05 0.00015304673 -515.39724 0 Loop time of 1.85512 on 1 procs for 634 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 = -515.390231744 -515.397237164 -515.397237164 Force two-norm initial, final = 1.3125 3.12224e-07 Force max component initial, final = 1.25159 2.39711e-07 Final line search alpha, max atom move = 1 2.39711e-07 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2191 | 1.2191 | 1.2191 | 0.0 | 65.72 Neigh | 0.46674 | 0.46674 | 0.46674 | 0.0 | 25.16 Comm | 0.073251 | 0.073251 | 0.073251 | 0.0 | 3.95 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.04 Other | | 0.09516 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 520 Dangerous builds = 474 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138678 -515.4579 -515.4579 -471.22093 -142.39986 -93.592722 -1177.6702 -515.4579 0 1138700 -515.46158 -515.46158 -44.758073 -11.473552 -7.5609633 -115.2397 -515.46158 0 1138800 -515.46194 -515.46194 -19.030859 -14.83218 -3.6873589 -38.573039 -515.46194 0 1138900 -515.46196 -515.46196 3.0532253 4.9550041 2.5823024 1.6223694 -515.46196 0 1139000 -515.46197 -515.46197 -4.4020331 -7.6523477 -4.1380898 -1.4156618 -515.46197 0 1139100 -515.46197 -515.46197 -0.078145521 -0.048336532 -0.056673604 -0.12942643 -515.46197 0 1139200 -515.46197 -515.46197 0.034309446 0.049928306 -0.0023864498 0.055386482 -515.46197 0 1139237 -515.46197 -515.46197 0.0065162463 -0.0030370803 0.0096764444 0.012909375 -515.46197 0 Loop time of 1.34968 on 1 procs for 559 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 = -515.457903299 -515.461967203 -515.461967203 Force two-norm initial, final = 0.983324 1.31398e-05 Force max component initial, final = 0.929474 1.01891e-05 Final line search alpha, max atom move = 1 1.01891e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0913 | 1.0913 | 1.0913 | 0.0 | 80.86 Neigh | 0.085843 | 0.085843 | 0.085843 | 0.0 | 6.36 Comm | 0.064986 | 0.064986 | 0.064986 | 0.0 | 4.81 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.04 Other | | 0.1068 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 113 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 : 1139237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139237 -515.48675 -515.48675 -192.75777 -163.01399 -32.36976 -382.88957 -515.48675 0 1139300 -515.48792 -515.48792 5.0374568 43.02516 -35.3739 7.4611096 -515.48792 0 1139400 -515.48796 -515.48796 13.90693 18.4885 20.156846 3.0754446 -515.48796 0 1139500 -515.48797 -515.48797 2.8190486 -1.4506458 10.60034 -0.69254844 -515.48797 0 1139600 -515.48797 -515.48797 0.34536436 0.75942732 -0.47311473 0.74978049 -515.48797 0 1139700 -515.48797 -515.48797 0.14810493 0.28365052 0.2466869 -0.086022637 -515.48797 0 1139792 -515.48797 -515.48797 0.0041295014 -0.0010997692 0.041123654 -0.027635381 -515.48797 0 Loop time of 1.32448 on 1 procs for 555 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 = -515.486746938 -515.487969371 -515.487969371 Force two-norm initial, final = 0.370164 3.92264e-05 Force max component initial, final = 0.302114 3.24444e-05 Final line search alpha, max atom move = 1 3.24444e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0185 | 1.0185 | 1.0185 | 0.0 | 76.90 Neigh | 0.13961 | 0.13961 | 0.13961 | 0.0 | 10.54 Comm | 0.048033 | 0.048033 | 0.048033 | 0.0 | 3.63 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.05 Other | | 0.1176 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 Neighbor list builds = 112 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 : 1139792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139792 -515.469 -515.469 157.14708 -150.93135 36.821661 585.55093 -515.469 0 1139800 -515.47044 -515.47044 119.61107 479.79337 -113.97455 -6.9855998 -515.47044 0 1139900 -515.47075 -515.47075 2.4200849 3.325102 -0.86828595 4.8034387 -515.47075 0 1140000 -515.47076 -515.47076 1.3003042 0.90528946 0.62599736 2.3696258 -515.47076 0 1140100 -515.47076 -515.47076 1.0824591 2.2310904 0.70317112 0.31311571 -515.47076 0 1140200 -515.47076 -515.47076 0.010020625 0.054765449 -0.00052811154 -0.024175464 -515.47076 0 1140300 -515.47076 -515.47076 0.00038659428 0.006651607 -0.0023780397 -0.0031137845 -515.47076 0 1140400 -515.47076 -515.47076 9.0041742e-06 7.5601353e-05 -1.8556527e-05 -3.0032303e-05 -515.47076 0 1140500 -515.47076 -515.47076 -3.0576723e-08 1.6061852e-05 -6.3138603e-06 -9.8397221e-06 -515.47076 0 1140570 -515.47076 -515.47076 9.5046207e-09 -1.4117115e-09 6.3934284e-09 2.3532145e-08 -515.47076 0 Loop time of 1.7357 on 1 procs for 778 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 = -515.468999397 -515.470758416 -515.470758416 Force two-norm initial, final = 0.531696 2.52026e-11 Force max component initial, final = 0.461974 1.85645e-11 Final line search alpha, max atom move = 1 1.85645e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4594 | 1.4594 | 1.4594 | 0.0 | 84.08 Neigh | 0.094551 | 0.094551 | 0.094551 | 0.0 | 5.45 Comm | 0.052608 | 0.052608 | 0.052608 | 0.0 | 3.03 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.05 Other | | 0.1281 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 1140570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140570 -515.41269 -515.41269 292.57112 -314.76828 55.540294 1136.9413 -515.41269 0 1140600 -515.41613 -515.41613 -13.220371 -29.371253 -15.480433 5.1905726 -515.41613 0 1140700 -515.41624 -515.41624 -2.3631441 3.803851 -5.7979447 -5.0953388 -515.41624 0 1140800 -515.41624 -515.41624 -0.4254098 -0.12231663 -0.74855888 -0.40535388 -515.41624 0 1140900 -515.41624 -515.41624 -0.045377205 0.017340628 -0.13129622 -0.02217602 -515.41624 0 1141000 -515.41624 -515.41624 -0.00013838922 -7.9947551e-05 -0.00018381883 -0.00015140129 -515.41624 0 1141100 -515.41624 -515.41624 -2.4525932e-08 -6.7811585e-07 -1.4811684e-07 7.5265489e-07 -515.41624 0 1141154 -515.41624 -515.41624 1.7419102e-08 1.6430975e-08 1.4747596e-08 2.1078734e-08 -515.41624 0 Loop time of 1.33741 on 1 procs for 584 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 = -515.412694566 -515.416244078 -515.416244078 Force two-norm initial, final = 0.989776 2.70936e-11 Force max component initial, final = 0.897057 1.66287e-11 Final line search alpha, max atom move = 1 1.66287e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1544 | 1.1544 | 1.1544 | 0.0 | 86.32 Neigh | 0.024356 | 0.024356 | 0.024356 | 0.0 | 1.82 Comm | 0.03177 | 0.03177 | 0.03177 | 0.0 | 2.38 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.05 Other | | 0.1261 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1141154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141154 -515.32809 -515.32809 260.47872 -575.55908 74.541831 1282.4534 -515.32809 0 1141200 -515.33222 -515.33222 -8.0753095 -8.126486 -20.777901 4.678459 -515.33222 0 1141300 -515.33231 -515.33231 -2.2163597 -1.506527 -1.7858319 -3.3567203 -515.33231 0 1141400 -515.33231 -515.33231 -0.079600505 -0.16734169 -0.1412697 0.069809877 -515.33231 0 1141458 -515.33231 -515.33231 -0.0017960257 -0.010116788 -0.014608153 0.019336864 -515.33231 0 Loop time of 0.749357 on 1 procs for 304 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 = -515.328086553 -515.332308796 -515.332308796 Force two-norm initial, final = 1.17067 4.85618e-05 Force max component initial, final = 1.01198 1.55099e-05 Final line search alpha, max atom move = 1 1.55099e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60344 | 0.60344 | 0.60344 | 0.0 | 80.53 Neigh | 0.071917 | 0.071917 | 0.071917 | 0.0 | 9.60 Comm | 0.015886 | 0.015886 | 0.015886 | 0.0 | 2.12 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.04 Other | | 0.05772 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 Neighbor list builds = 77 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 : 1141458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141458 -515.22349 -515.22349 244.83418 -707.07482 112.87811 1328.6992 -515.22349 0 1141500 -515.22781 -515.22781 -31.437196 4.4542707 -5.4793546 -93.286504 -515.22781 0 1141600 -515.22797 -515.22797 9.0792344 9.4350818 21.610505 -3.8078835 -515.22797 0 1141700 -515.22797 -515.22797 -0.047539271 -0.078604546 0.029816162 -0.093829429 -515.22797 0 1141800 -515.22797 -515.22797 -0.0073251073 0.0066006464 -0.010196602 -0.018379366 -515.22797 0 1141900 -515.22797 -515.22797 -1.0034271e-07 1.2967651e-07 1.2714666e-06 -1.7021713e-06 -515.22797 0 1141976 -515.22797 -515.22797 -1.6113356e-08 -5.2466179e-09 -6.5013101e-09 -3.6592141e-08 -515.22797 0 Loop time of 1.26127 on 1 procs for 518 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 = -515.223490891 -515.227971681 -515.227971681 Force two-norm initial, final = 1.25265 4.90641e-11 Force max component initial, final = 1.04857 2.8871e-11 Final line search alpha, max atom move = 1 2.8871e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98083 | 0.98083 | 0.98083 | 0.0 | 77.77 Neigh | 0.12854 | 0.12854 | 0.12854 | 0.0 | 10.19 Comm | 0.055766 | 0.055766 | 0.055766 | 0.0 | 4.42 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.04 Other | | 0.09548 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 1141976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141976 -515.10946 -515.10946 289.05721 -635.8048 142.52286 1360.4536 -515.10946 0 1142000 -515.11383 -515.11383 22.418943 18.309547 36.764764 12.182518 -515.11383 0 1142100 -515.11405 -515.11405 3.4667387 -6.2403456 9.706997 6.9335647 -515.11405 0 1142200 -515.11405 -515.11405 0.20390688 -0.1654316 -0.19820468 0.97535692 -515.11405 0 1142300 -515.11405 -515.11405 -0.037797268 -0.10614058 -0.031811047 0.024559822 -515.11405 0 1142400 -515.11405 -515.11405 -6.7618381e-05 -0.00019687398 -0.00015605669 0.00015007553 -515.11405 0 1142500 -515.11405 -515.11405 -1.1195757e-08 -1.5212264e-08 -1.0649764e-08 -7.7252434e-09 -515.11405 0 1142521 -515.11405 -515.11405 8.2407873e-08 -9.9713716e-09 1.103209e-07 1.4687409e-07 -515.11405 0 Loop time of 1.30571 on 1 procs for 545 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 = -515.10945886 -515.114048937 -515.114048937 Force two-norm initial, final = 1.25485 1.47019e-10 Force max component initial, final = 1.07372 1.15897e-10 Final line search alpha, max atom move = 1 1.15897e-10 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0222 | 1.0222 | 1.0222 | 0.0 | 78.28 Neigh | 0.087415 | 0.087415 | 0.087415 | 0.0 | 6.69 Comm | 0.080313 | 0.080313 | 0.080313 | 0.0 | 6.15 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.05 Other | | 0.1151 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 76 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 : 1142521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142521 -514.9967 -514.9967 326.44685 -476.74895 126.4775 1329.612 -514.9967 0 1142600 -515.00101 -515.00101 6.8855744 4.1940825 9.2885758 7.1740651 -515.00101 0 1142700 -515.00103 -515.00103 -1.0126415 -2.6870865 -0.21512223 -0.13571575 -515.00103 0 1142800 -515.00103 -515.00103 0.00037843625 0.0039489374 -0.0063306632 0.0035170345 -515.00103 0 1142900 -515.00103 -515.00103 8.2155539e-06 0.00024963309 -0.0002855715 6.0585073e-05 -515.00103 0 1142969 -515.00103 -515.00103 1.0742456e-06 7.6396035e-07 1.548381e-06 9.1039554e-07 -515.00103 0 Loop time of 1.03017 on 1 procs for 448 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 = -514.99670472 -515.001028612 -515.001028612 Force two-norm initial, final = 1.18456 2.64217e-09 Force max component initial, final = 1.0495 1.22227e-09 Final line search alpha, max atom move = 1 1.22227e-09 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84427 | 0.84427 | 0.84427 | 0.0 | 81.95 Neigh | 0.054489 | 0.054489 | 0.054489 | 0.0 | 5.29 Comm | 0.014721 | 0.014721 | 0.014721 | 0.0 | 1.43 Output | 0.021724 | 0.021724 | 0.021724 | 0.0 | 2.11 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.04 Other | | 0.09452 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 1142969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142969 -514.89378 -514.89378 321.35876 -362.53245 51.377363 1275.2314 -514.89378 0 1143000 -514.89737 -514.89737 14.327069 45.222075 -90.8195 88.578632 -514.89737 0 1143100 -514.89754 -514.89754 -7.0305078 -4.3986793 0.1199418 -16.812786 -514.89754 0 1143200 -514.89754 -514.89754 2.0363514 1.494577 0.4980047 4.1164724 -514.89754 0 1143300 -514.89754 -514.89754 0.24715078 0.0094761056 0.39730767 0.33466858 -514.89754 0 1143400 -514.89754 -514.89754 0.032835218 0.0082632421 0.043535048 0.046707364 -514.89754 0 1143500 -514.89754 -514.89754 0.086553812 0.096696545 0.08717455 0.075790341 -514.89754 0 1143541 -514.89754 -514.89754 -0.11288374 -0.050951195 -0.13771751 -0.14998253 -514.89754 0 Loop time of 1.34203 on 1 procs for 572 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 = -514.893775469 -514.897544731 -514.897544731 Force two-norm initial, final = 1.10608 0.000171995 Force max component initial, final = 1.00672 0.000118389 Final line search alpha, max atom move = 1 0.000118389 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0956 | 1.0956 | 1.0956 | 0.0 | 81.63 Neigh | 0.044357 | 0.044357 | 0.044357 | 0.0 | 3.31 Comm | 0.068964 | 0.068964 | 0.068964 | 0.0 | 5.14 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.05 Other | | 0.1323 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 1143541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143541 -514.80756 -514.80756 315.58542 -243.80137 -30.082117 1220.6397 -514.80756 0 1143600 -514.81063 -514.81063 17.082414 32.453366 4.3114018 14.482474 -514.81063 0 1143700 -514.81069 -514.81069 -4.4866598 -2.8379747 -11.352153 0.73014866 -514.81069 0 1143800 -514.81069 -514.81069 -0.27126361 0.14291545 -0.61957848 -0.33712779 -514.81069 0 1143900 -514.81069 -514.81069 -0.0032078354 0.0025295218 -0.0037370368 -0.0084159913 -514.81069 0 1144000 -514.81069 -514.81069 -0.0061208033 -0.0091488735 -0.0013065557 -0.0079069807 -514.81069 0 1144100 -514.81069 -514.81069 -3.6756041e-07 -4.814719e-06 4.4724369e-06 -7.6039915e-07 -514.81069 0 1144200 -514.81069 -514.81069 -1.056946e-08 -1.6929468e-08 -5.6246587e-09 -9.1542536e-09 -514.81069 0 1144238 -514.81069 -514.81069 -5.0054024e-10 9.1477306e-10 4.2818859e-08 -4.5235252e-08 -514.81069 0 Loop time of 1.62632 on 1 procs for 697 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 = -514.807557108 -514.810688694 -514.810688694 Force two-norm initial, final = 1.03072 4.94888e-11 Force max component initial, final = 0.963778 3.57126e-11 Final line search alpha, max atom move = 1 3.57126e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3894 | 1.3894 | 1.3894 | 0.0 | 85.43 Neigh | 0.029916 | 0.029916 | 0.029916 | 0.0 | 1.84 Comm | 0.046606 | 0.046606 | 0.046606 | 0.0 | 2.87 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.05 Other | | 0.1595 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20314 ave 20314 max 20314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20314 Ave neighs/atom = 175.121 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 : 1144238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144238 -514.74357 -514.74357 348.76584 -26.544952 -60.735287 1133.5778 -514.74357 0 1144300 -514.74603 -514.74603 -8.8615113 8.943501 -14.533778 -20.994257 -514.74603 0 1144400 -514.74607 -514.74607 -0.39560181 0.98519274 -0.58259894 -1.5893992 -514.74607 0 1144500 -514.74607 -514.74607 0.88901672 -0.52758309 -0.94858304 4.1432163 -514.74607 0 1144600 -514.74607 -514.74607 -0.070178248 -0.012124726 -0.057429737 -0.14098028 -514.74607 0 1144700 -514.74607 -514.74607 -3.2907054e-05 -3.4379655e-05 -1.9917748e-05 -4.4423759e-05 -514.74607 0 1144800 -514.74607 -514.74607 -9.347562e-07 -1.3112418e-06 -4.2542809e-07 -1.0675987e-06 -514.74607 0 1144856 -514.74607 -514.74607 -2.9286354e-09 -4.7865037e-09 -4.3125206e-08 3.9125804e-08 -514.74607 0 Loop time of 1.36265 on 1 procs for 618 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 = -514.743565379 -514.746071449 -514.746071449 Force two-norm initial, final = 0.935108 5.7255e-11 Force max component initial, final = 0.89519 3.40654e-11 Final line search alpha, max atom move = 1 3.40654e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1724 | 1.1724 | 1.1724 | 0.0 | 86.04 Neigh | 0.040046 | 0.040046 | 0.040046 | 0.0 | 2.94 Comm | 0.03156 | 0.03156 | 0.03156 | 0.0 | 2.32 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.05 Other | | 0.1178 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20810 ave 20810 max 20810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20810 Ave neighs/atom = 179.397 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 : 1144856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144856 -514.7056 -514.7056 351.32804 161.42098 -49.054715 941.61787 -514.7056 0 1144900 -514.70724 -514.70724 73.052289 10.942766 155.40593 52.808168 -514.70724 0 1145000 -514.70732 -514.70732 1.6286301 4.5840439 -4.7157757 5.0176222 -514.70732 0 1145100 -514.70733 -514.70733 -0.10518843 0.010576113 0.027669021 -0.35381041 -514.70733 0 1145200 -514.70733 -514.70733 0.0036757549 0.0033191874 0.0039950961 0.0037129813 -514.70733 0 1145210 -514.70733 -514.70733 -0.00031598615 -0.00033914611 -0.00030209248 -0.00030671987 -514.70733 0 Loop time of 0.821595 on 1 procs for 354 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 = -514.705595788 -514.70732681 -514.70732681 Force two-norm initial, final = 0.784512 1.40555e-06 Force max component initial, final = 0.743749 3.35513e-07 Final line search alpha, max atom move = 1 3.35513e-07 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69792 | 0.69792 | 0.69792 | 0.0 | 84.95 Neigh | 0.022624 | 0.022624 | 0.022624 | 0.0 | 2.75 Comm | 0.040143 | 0.040143 | 0.040143 | 0.0 | 4.89 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.05 Other | | 0.0604 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 45 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 : 1145210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145210 -514.69286 -514.69286 218.29314 139.33259 -16.174561 531.72141 -514.69286 0 1145300 -514.69361 -514.69361 -2.6114085 -2.7909152 -2.580114 -2.4631962 -514.69361 0 1145400 -514.69362 -514.69362 0.13546632 -0.0078275636 0.2152369 0.19898963 -514.69362 0 1145500 -514.69362 -514.69362 0.0039885521 0.093932656 -0.030923973 -0.051043026 -514.69362 0 1145564 -514.69362 -514.69362 -0.0010345739 -0.0010125135 0.00050178463 -0.0025929929 -514.69362 0 Loop time of 0.827815 on 1 procs for 354 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 = -514.692856029 -514.693621235 -514.693621235 Force two-norm initial, final = 0.454496 7.85734e-06 Force max component initial, final = 0.420074 2.04856e-06 Final line search alpha, max atom move = 1 2.04856e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67477 | 0.67477 | 0.67477 | 0.0 | 81.51 Neigh | 0.076705 | 0.076705 | 0.076705 | 0.0 | 9.27 Comm | 0.012079 | 0.012079 | 0.012079 | 0.0 | 1.46 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.05 Other | | 0.0638 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 1145564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145564 -514.701 -514.701 -34.336882 -73.505805 18.257946 -47.762786 -514.701 0 1145600 -514.70123 -514.70123 -3.1770316 -25.490145 5.9324332 10.026617 -514.70123 0 1145700 -514.70124 -514.70124 5.1457897 9.9521207 6.4091632 -0.92391471 -514.70124 0 1145800 -514.70125 -514.70125 -0.68941678 -1.8347836 2.0361513 -2.269618 -514.70125 0 1145900 -514.70125 -514.70125 -0.59559719 -0.81631221 -1.733823 0.76334359 -514.70125 0 1146000 -514.70125 -514.70125 -0.35322484 -0.44948027 0.36626328 -0.97645751 -514.70125 0 1146100 -514.70125 -514.70125 -0.027199646 -0.0095423791 -0.016415375 -0.055641184 -514.70125 0 1146200 -514.70125 -514.70125 -0.019685669 -0.026958221 -0.040719456 0.0086206692 -514.70125 0 1146300 -514.70125 -514.70125 0.00033853416 -0.00071310308 0.0011058779 0.00062282761 -514.70125 0 1146304 -514.70125 -514.70125 -0.0036640156 0.011636061 -0.016507693 -0.0061204153 -514.70125 0 Loop time of 1.72069 on 1 procs for 740 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 = -514.701002899 -514.701252879 -514.701252879 Force two-norm initial, final = 0.109495 1.68216e-05 Force max component initial, final = 0.058079 1.30427e-05 Final line search alpha, max atom move = 1 1.30427e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4011 | 1.4011 | 1.4011 | 0.0 | 81.43 Neigh | 0.10629 | 0.10629 | 0.10629 | 0.0 | 6.18 Comm | 0.041522 | 0.041522 | 0.041522 | 0.0 | 2.41 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.05 Other | | 0.1708 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 88 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 : 1146304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146304 -514.7296 -514.7296 -209.3458 -186.85354 55.24015 -496.42403 -514.7296 0 1146400 -514.73037 -514.73037 12.484351 15.454542 -1.7069703 23.705481 -514.73037 0 1146500 -514.73038 -514.73038 -0.90598005 4.7276874 -3.1981221 -4.2475055 -514.73038 0 1146600 -514.73038 -514.73038 -1.1331581 -0.77585266 0.3420464 -2.9656681 -514.73038 0 1146700 -514.73038 -514.73038 -0.56063452 -0.13164291 -1.1582747 -0.39198591 -514.73038 0 1146800 -514.73038 -514.73038 -0.057412448 -0.13174926 0.034368901 -0.074856981 -514.73038 0 1146900 -514.73038 -514.73038 -0.00048178653 -0.000783676 -0.00036534325 -0.00029634033 -514.73038 0 1147000 -514.73038 -514.73038 -0.00010098198 5.3501737e-05 -0.00019244731 -0.00016400038 -514.73038 0 1147045 -514.73038 -514.73038 5.4832821e-06 5.5004266e-06 5.1468701e-06 5.8025497e-06 -514.73038 0 Loop time of 1.67971 on 1 procs for 741 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 = -514.729601454 -514.730380043 -514.730380043 Force two-norm initial, final = 0.449185 8.12235e-09 Force max component initial, final = 0.392231 4.58455e-09 Final line search alpha, max atom move = 1 4.58455e-09 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4504 | 1.4504 | 1.4504 | 0.0 | 86.35 Neigh | 0.075778 | 0.075778 | 0.075778 | 0.0 | 4.51 Comm | 0.048499 | 0.048499 | 0.048499 | 0.0 | 2.89 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.05 Other | | 0.1041 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20258 ave 20258 max 20258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20258 Ave neighs/atom = 174.638 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 : 1147045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147045 -514.78072 -514.78072 -227.29922 -61.313396 89.440457 -710.02472 -514.78072 0 1147100 -514.78213 -514.78213 15.975461 6.0500567 3.4805473 38.395779 -514.78213 0 1147200 -514.78216 -514.78216 0.16525339 0.0093593882 -0.011494448 0.49789522 -514.78216 0 1147300 -514.78216 -514.78216 0.1743864 0.62033031 0.11086285 -0.20803398 -514.78216 0 1147352 -514.78216 -514.78216 0.0086179992 0.063968111 0.093450499 -0.13156461 -514.78216 0 Loop time of 0.731202 on 1 procs for 307 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 = -514.780721067 -514.782160246 -514.782160246 Force two-norm initial, final = 0.60636 0.000137417 Force max component initial, final = 0.560933 0.00010394 Final line search alpha, max atom move = 1 0.00010394 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60564 | 0.60564 | 0.60564 | 0.0 | 82.83 Neigh | 0.036855 | 0.036855 | 0.036855 | 0.0 | 5.04 Comm | 0.025416 | 0.025416 | 0.025416 | 0.0 | 3.48 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.05 Other | | 0.06287 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 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 : 1147352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147352 -514.85247 -514.85247 -190.85964 153.99246 88.632917 -815.20429 -514.85247 0 1147400 -514.85438 -514.85438 -23.052391 -28.448098 -18.942602 -21.766475 -514.85438 0 1147500 -514.85442 -514.85442 0.84234547 2.4018893 -1.5821719 1.7073191 -514.85442 0 1147600 -514.85442 -514.85442 0.94062352 0.90240048 -0.22468444 2.1441545 -514.85442 0 1147700 -514.85442 -514.85442 0.76778265 0.53038593 0.37402261 1.3989394 -514.85442 0 1147800 -514.85442 -514.85442 0.047541525 0.039785326 0.064282349 0.0385569 -514.85442 0 1147900 -514.85442 -514.85442 0.00014161124 0.00011607164 0.00039361766 -8.4855585e-05 -514.85442 0 1148000 -514.85442 -514.85442 4.4881845e-05 7.8088844e-05 1.0149392e-05 4.64073e-05 -514.85442 0 1148034 -514.85442 -514.85442 2.129871e-05 7.6734317e-06 3.2899768e-05 2.332293e-05 -514.85442 0 Loop time of 1.55032 on 1 procs for 682 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 = -514.852471516 -514.854415844 -514.854415844 Force two-norm initial, final = 0.705251 3.25757e-08 Force max component initial, final = 0.643946 2.59844e-08 Final line search alpha, max atom move = 1 2.59844e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3153 | 1.3153 | 1.3153 | 0.0 | 84.84 Neigh | 0.086566 | 0.086566 | 0.086566 | 0.0 | 5.58 Comm | 0.034953 | 0.034953 | 0.034953 | 0.0 | 2.25 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.05 Other | | 0.1126 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20310 ave 20310 max 20310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20310 Ave neighs/atom = 175.086 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 : 1148034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148034 -514.9404 -514.9404 -229.20304 249.76422 24.154475 -961.52783 -514.9404 0 1148100 -514.94306 -514.94306 -6.2468762 -3.2404071 -10.417364 -5.0828571 -514.94306 0 1148200 -514.94311 -514.94311 1.5201785 1.4567249 -3.3932129 6.4970235 -514.94311 0 1148300 -514.94311 -514.94311 -0.83486754 0.18234007 -0.21307343 -2.4738693 -514.94311 0 1148400 -514.94311 -514.94311 0.044449605 0.050221011 0.036584544 0.046543261 -514.94311 0 1148500 -514.94311 -514.94311 9.7140604e-06 5.7365269e-06 4.3831963e-05 -2.0426309e-05 -514.94311 0 1148599 -514.94311 -514.94311 -3.6567623e-06 -8.9300574e-06 1.848646e-06 -3.8888754e-06 -514.94311 0 Loop time of 1.34862 on 1 procs for 565 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 = -514.940401004 -514.94310835 -514.94310835 Force two-norm initial, final = 0.837949 8.03429e-09 Force max component initial, final = 0.759456 7.05199e-09 Final line search alpha, max atom move = 1 7.05199e-09 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1279 | 1.1279 | 1.1279 | 0.0 | 83.63 Neigh | 0.050727 | 0.050727 | 0.050727 | 0.0 | 3.76 Comm | 0.019922 | 0.019922 | 0.019922 | 0.0 | 1.48 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.05 Other | | 0.1493 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 1148599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148599 -515.04045 -515.04045 -283.0789 316.31338 -60.920722 -1104.6294 -515.04045 0 1148600 -515.04065 -515.04065 270.35557 361.67909 248.89279 200.49484 -515.04065 0 1148700 -515.04394 -515.04394 -2.8404182 0.18180143 9.4012331 -18.104289 -515.04394 0 1148800 -515.04395 -515.04395 1.8891929 -4.1473771 -5.4241661 15.239122 -515.04395 0 1148900 -515.04396 -515.04396 -0.11259024 0.65220051 0.64835301 -1.6383242 -515.04396 0 1149000 -515.04396 -515.04396 -0.29172305 -0.3803263 -0.63682163 0.14197878 -515.04396 0 1149100 -515.04396 -515.04396 0.024424365 -0.027921015 0.08056766 0.02062645 -515.04396 0 1149200 -515.04396 -515.04396 0.00011989645 3.7540623e-05 9.0231897e-05 0.00023191684 -515.04396 0 1149205 -515.04396 -515.04396 -0.0001729918 -0.00043941889 -3.9934717e-06 -7.5563035e-05 -515.04396 0 Loop time of 1.57247 on 1 procs for 606 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 = -515.040447062 -515.043956608 -515.043956608 Force two-norm initial, final = 0.96667 4.03638e-07 Force max component initial, final = 0.872384 3.46941e-07 Final line search alpha, max atom move = 1 3.46941e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2344 | 1.2344 | 1.2344 | 0.0 | 78.50 Neigh | 0.19108 | 0.19108 | 0.19108 | 0.0 | 12.15 Comm | 0.037763 | 0.037763 | 0.037763 | 0.0 | 2.40 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.05 Other | | 0.1084 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 Neighbor list builds = 164 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149205 -515.14669 -515.14669 -281.36227 458.82952 -103.10851 -1199.8078 -515.14669 0 1149300 -515.15062 -515.15062 6.423373 21.345197 35.861424 -37.936502 -515.15062 0 1149400 -515.15067 -515.15067 11.500762 9.9746667 10.114866 14.412754 -515.15067 0 1149500 -515.15069 -515.15069 2.8324379 -3.8723033 -3.1401914 15.509808 -515.15069 0 1149600 -515.15069 -515.15069 -6.81519 -4.3459798 -7.0901809 -9.0094094 -515.15069 0 1149700 -515.15069 -515.15069 -0.14554334 0.095879294 -0.60810563 0.075596303 -515.15069 0 1149800 -515.15069 -515.15069 -0.01191153 -0.0086183652 -0.0024404397 -0.024675786 -515.15069 0 1149900 -515.15069 -515.15069 3.428956e-05 8.9716541e-05 1.4410813e-05 -1.2586735e-06 -515.15069 0 1149991 -515.15069 -515.15069 -5.789211e-08 -7.6213349e-08 -5.5361217e-08 -4.2101766e-08 -515.15069 0 Loop time of 1.96558 on 1 procs for 786 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 = -515.146686749 -515.150692474 -515.150692474 Force two-norm initial, final = 1.07426 1.10475e-10 Force max component initial, final = 0.947422 6.01614e-11 Final line search alpha, max atom move = 1 6.01614e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4692 | 1.4692 | 1.4692 | 0.0 | 74.75 Neigh | 0.27643 | 0.27643 | 0.27643 | 0.0 | 14.06 Comm | 0.080216 | 0.080216 | 0.080216 | 0.0 | 4.08 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.04 Other | | 0.1387 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 264 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149991 -515.25032 -515.25032 -233.0117 604.99673 -87.59251 -1216.4393 -515.25032 0 1150000 -515.25355 -515.25355 -29.507686 213.81576 -116.56388 -185.77495 -515.25355 0 1150100 -515.25437 -515.25437 -3.8029356 1.9252309 -6.1117651 -7.2222727 -515.25437 0 1150200 -515.25438 -515.25438 -0.26406597 -1.3539279 -0.59741103 1.159141 -515.25438 0 1150300 -515.25438 -515.25438 0.89496461 0.70068284 0.37558548 1.6086255 -515.25438 0 1150400 -515.25438 -515.25438 0.0095770782 0.012629232 0.0089113575 0.0071906451 -515.25438 0 1150471 -515.25438 -515.25438 -0.0013629661 -0.0012315583 0.00023612228 -0.0030934624 -515.25438 0 Loop time of 1.07914 on 1 procs for 480 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 = -515.250315052 -515.254380994 -515.254380994 Force two-norm initial, final = 1.12645 3.58811e-06 Force max component initial, final = 0.96043 2.44294e-06 Final line search alpha, max atom move = 1 2.44294e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8846 | 0.8846 | 0.8846 | 0.0 | 81.97 Neigh | 0.071055 | 0.071055 | 0.071055 | 0.0 | 6.58 Comm | 0.032113 | 0.032113 | 0.032113 | 0.0 | 2.98 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.05 Other | | 0.09076 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1150471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150471 -515.34045 -515.34045 -206.30894 619.19583 -60.858779 -1177.2639 -515.34045 0 1150500 -515.34397 -515.34397 35.747567 -90.178597 197.27783 0.14346321 -515.34397 0 1150600 -515.34426 -515.34426 20.488641 28.327724 25.847154 7.2910467 -515.34426 0 1150700 -515.34429 -515.34429 2.6404144 -0.32214216 -0.11544879 8.3588341 -515.34429 0 1150800 -515.3443 -515.3443 0.51255679 0.46123602 1.7269775 -0.65054315 -515.3443 0 1150900 -515.3443 -515.3443 0.0006688585 -0.0015213476 0.00050595635 0.0030219668 -515.3443 0 1151000 -515.3443 -515.3443 -0.0008626346 -2.1462611e-05 -0.0020779946 -0.00048844654 -515.3443 0 1151041 -515.3443 -515.3443 0.00050958305 9.9653917e-05 0.00094598075 0.00048311449 -515.3443 0 Loop time of 1.56707 on 1 procs for 570 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 = -515.340453874 -515.344298876 -515.344298876 Force two-norm initial, final = 1.09772 8.43336e-07 Force max component initial, final = 0.929407 7.46801e-07 Final line search alpha, max atom move = 1 7.46801e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1424 | 1.1424 | 1.1424 | 0.0 | 72.90 Neigh | 0.29002 | 0.29002 | 0.29002 | 0.0 | 18.51 Comm | 0.05945 | 0.05945 | 0.05945 | 0.0 | 3.79 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.04 Other | | 0.0744 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 Neighbor list builds = 280 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151041 -515.40771 -515.40771 -243.34944 454.13025 -62.7371 -1121.4415 -515.40771 0 1151100 -515.41115 -515.41115 -25.012845 -53.344737 -74.572689 52.878891 -515.41115 0 1151200 -515.41122 -515.41122 6.7404291 12.978821 12.487399 -5.2449337 -515.41122 0 1151300 -515.41124 -515.41124 1.7638096 0.22537869 3.9049662 1.1610838 -515.41124 0 1151400 -515.41124 -515.41124 0.098871369 0.084018002 0.060179362 0.15241674 -515.41124 0 1151500 -515.41124 -515.41124 -0.0074923482 -0.010046634 -0.0062021531 -0.0062282579 -515.41124 0 1151600 -515.41124 -515.41124 -2.0745707e-06 4.7630856e-06 -6.9874255e-06 -3.9993722e-06 -515.41124 0 1151700 -515.41124 -515.41124 -1.6382333e-07 -3.2091818e-07 1.9473108e-07 -3.6528289e-07 -515.41124 0 1151749 -515.41124 -515.41124 9.3977265e-08 1.1322468e-07 1.0607907e-07 6.2628051e-08 -515.41124 0 Loop time of 1.6187 on 1 procs for 708 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 = -515.407705028 -515.411239753 -515.411239753 Force two-norm initial, final = 0.998964 1.33134e-10 Force max component initial, final = 0.885258 8.93443e-11 Final line search alpha, max atom move = 1 8.93443e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2127 | 1.2127 | 1.2127 | 0.0 | 74.92 Neigh | 0.16702 | 0.16702 | 0.16702 | 0.0 | 10.32 Comm | 0.059055 | 0.059055 | 0.059055 | 0.0 | 3.65 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.012967 | 0.012967 | 0.012967 | 0.0 | 0.80 Other | | 0.1668 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 Neighbor list builds = 196 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151749 -515.44633 -515.44633 -256.17029 259.2429 -106.38611 -921.36766 -515.44633 0 1151800 -515.44866 -515.44866 -19.278801 -86.989708 -83.309619 112.46292 -515.44866 0 1151900 -515.44872 -515.44872 1.151227 1.4137519 0.84034109 1.199588 -515.44872 0 1152000 -515.44872 -515.44872 2.5156989 0.10848715 6.3813503 1.0572592 -515.44872 0 1152100 -515.44872 -515.44872 0.04229474 0.051894747 -0.0082734442 0.083262919 -515.44872 0 1152200 -515.44872 -515.44872 6.4460222e-05 0.00087651864 -0.00046624826 -0.00021688971 -515.44872 0 1152287 -515.44872 -515.44872 -4.5051322e-07 -6.8812546e-07 -7.1328182e-07 4.9867617e-08 -515.44872 0 Loop time of 1.27884 on 1 procs for 538 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 = -515.446333881 -515.448720006 -515.448720006 Force two-norm initial, final = 0.794418 1.54805e-09 Force max component initial, final = 0.727229 5.62945e-10 Final line search alpha, max atom move = 1 5.62945e-10 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9977 | 0.9977 | 0.9977 | 0.0 | 78.02 Neigh | 0.098885 | 0.098885 | 0.098885 | 0.0 | 7.73 Comm | 0.044569 | 0.044569 | 0.044569 | 0.0 | 3.49 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.05 Other | | 0.137 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 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 : 1152287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152287 -515.44829 -515.44829 -80.480576 214.26501 -139.49931 -316.20744 -515.44829 0 1152300 -515.44908 -515.44908 147.87805 175.09315 115.57857 152.96243 -515.44908 0 1152400 -515.44928 -515.44928 0.23872503 9.6017725 8.359344 -17.244941 -515.44928 0 1152500 -515.44933 -515.44933 4.8136774 6.6179128 4.3364989 3.4866205 -515.44933 0 1152600 -515.44934 -515.44934 0.34516985 -0.16658551 0.43310833 0.76898674 -515.44934 0 1152700 -515.44934 -515.44934 -0.80895066 -1.5528205 -0.13009108 -0.74394037 -515.44934 0 1152734 -515.44934 -515.44934 -0.031817421 -0.076742949 0.075171558 -0.093880873 -515.44934 0 Loop time of 1.24699 on 1 procs for 447 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 = -515.448286079 -515.449340014 -515.449340014 Force two-norm initial, final = 0.356394 0.000112986 Force max component initial, final = 0.249545 7.40929e-05 Final line search alpha, max atom move = 1 7.40929e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90906 | 0.90906 | 0.90906 | 0.0 | 72.90 Neigh | 0.19221 | 0.19221 | 0.19221 | 0.0 | 15.41 Comm | 0.037942 | 0.037942 | 0.037942 | 0.0 | 3.04 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.04 Other | | 0.1071 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20062 ave 20062 max 20062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20062 Ave neighs/atom = 172.948 Neighbor list builds = 229 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152734 -515.40844 -515.40844 239.94552 235.03329 -110.26827 595.07153 -515.40844 0 1152800 -515.41055 -515.41055 -18.729782 -8.4950255 -33.694272 -14.000048 -515.41055 0 1152900 -515.41058 -515.41058 -0.24445393 1.5274054 -0.88053841 -1.3802287 -515.41058 0 1153000 -515.41059 -515.41059 1.371037 3.5313045 -3.575939 4.1577456 -515.41059 0 1153100 -515.41059 -515.41059 -1.0158384 -0.89697292 -1.0509525 -1.0995899 -515.41059 0 1153200 -515.41059 -515.41059 0.20851571 0.20922865 0.1273925 0.28892599 -515.41059 0 1153300 -515.41059 -515.41059 0.0036952527 0.0056860301 -0.013683504 0.019083232 -515.41059 0 1153400 -515.41059 -515.41059 -0.0023109748 0.0036300435 -0.0043443444 -0.0062186235 -515.41059 0 1153467 -515.41059 -515.41059 -0.00058423528 -0.00042547404 -0.00034609486 -0.00098113693 -515.41059 0 Loop time of 1.6662 on 1 procs for 733 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 = -515.408441025 -515.410588559 -515.410588559 Force two-norm initial, final = 0.569628 9.26034e-07 Force max component initial, final = 0.469598 7.74254e-07 Final line search alpha, max atom move = 1 7.74254e-07 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4426 | 1.4426 | 1.4426 | 0.0 | 86.58 Neigh | 0.057823 | 0.057823 | 0.057823 | 0.0 | 3.47 Comm | 0.024467 | 0.024467 | 0.024467 | 0.0 | 1.47 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.05 Other | | 0.1404 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 Neighbor list builds = 81 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 : 1153467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153467 -515.33342 -515.33342 434.16116 128.49986 -65.103695 1239.0873 -515.33342 0 1153500 -515.33828 -515.33828 -6.0396246 -3.5325012 -2.1873893 -12.398983 -515.33828 0 1153600 -515.3385 -515.3385 5.8120141 6.6995731 2.4505751 8.285894 -515.3385 0 1153700 -515.3385 -515.3385 1.1623785 0.78141692 3.5819146 -0.87619598 -515.3385 0 1153800 -515.3385 -515.3385 0.23008181 -0.27970763 0.16199483 0.80795823 -515.3385 0 1153858 -515.3385 -515.3385 0.098876483 0.17492704 0.019201572 0.10250084 -515.3385 0 Loop time of 0.901056 on 1 procs for 391 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 = -515.333419664 -515.338500069 -515.338500069 Force two-norm initial, final = 1.05787 0.000164927 Force max component initial, final = 0.977949 0.000138103 Final line search alpha, max atom move = 1 0.000138103 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.753 | 0.753 | 0.753 | 0.0 | 83.57 Neigh | 0.053363 | 0.053363 | 0.053363 | 0.0 | 5.92 Comm | 0.013525 | 0.013525 | 0.013525 | 0.0 | 1.50 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.05 Other | | 0.08063 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 1153858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153858 -515.23465 -515.23465 411.39309 -149.6092 -73.334357 1457.1228 -515.23465 0 1153900 -515.24093 -515.24093 -19.33926 -55.300993 -13.40089 10.684104 -515.24093 0 1154000 -515.24114 -515.24114 6.209103 5.0027941 2.627061 10.997454 -515.24114 0 1154100 -515.24114 -515.24114 -0.54505407 0.44043052 -2.3187198 0.24312707 -515.24114 0 1154200 -515.24114 -515.24114 -0.034645576 -0.07776903 0.073663586 -0.099831285 -515.24114 0 1154300 -515.24114 -515.24114 -0.0016476918 -0.0016996104 -0.0018882332 -0.0013552318 -515.24114 0 1154400 -515.24114 -515.24114 5.0147167e-06 1.8773309e-06 -9.0281227e-05 0.00010344805 -515.24114 0 1154435 -515.24114 -515.24114 -4.9751466e-05 -4.6786165e-05 -4.3190309e-05 -5.9277923e-05 -515.24114 0 Loop time of 1.28637 on 1 procs for 577 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 = -515.234648014 -515.241142248 -515.241142248 Force two-norm initial, final = 1.24152 8.49069e-08 Force max component initial, final = 1.1503 4.67897e-08 Final line search alpha, max atom move = 1 4.67897e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0769 | 1.0769 | 1.0769 | 0.0 | 83.72 Neigh | 0.0605 | 0.0605 | 0.0605 | 0.0 | 4.70 Comm | 0.047528 | 0.047528 | 0.047528 | 0.0 | 3.69 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.05 Other | | 0.1007 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1154435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154435 -515.11767 -515.11767 263.95439 -519.22713 -145.77312 1456.8634 -515.11767 0 1154500 -515.12389 -515.12389 6.119486 -31.007022 41.112215 8.2532652 -515.12389 0 1154600 -515.12395 -515.12395 5.0925988 0.40786415 6.184947 8.6849852 -515.12395 0 1154700 -515.12395 -515.12395 0.12636925 -0.13154062 0.1988476 0.31180078 -515.12395 0 1154800 -515.12395 -515.12395 0.28371191 -0.099175436 0.36710369 0.58320746 -515.12395 0 1154900 -515.12395 -515.12395 0.010322404 0.013261061 0.0039415806 0.013764569 -515.12395 0 1154969 -515.12395 -515.12395 -0.0025627719 -0.0028496236 -0.0016926167 -0.0031460756 -515.12395 0 Loop time of 1.23541 on 1 procs for 534 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 = -515.11767339 -515.123948307 -515.123948307 Force two-norm initial, final = 1.30638 3.93143e-06 Force max component initial, final = 1.15034 2.48357e-06 Final line search alpha, max atom move = 1 2.48357e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0811 | 1.0811 | 1.0811 | 0.0 | 87.51 Neigh | 0.05114 | 0.05114 | 0.05114 | 0.0 | 4.14 Comm | 0.018393 | 0.018393 | 0.018393 | 0.0 | 1.49 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.05 Other | | 0.08407 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 1154969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154969 -514.98794 -514.98794 103.67275 -816.68705 -241.32291 1369.0282 -514.98794 0 1155000 -514.99331 -514.99331 6.6709581 21.290404 12.618875 -13.896404 -514.99331 0 1155100 -514.99343 -514.99343 7.404455 10.312704 20.714319 -8.8136587 -514.99343 0 1155200 -514.99343 -514.99343 1.9063273 3.975426 6.7508977 -5.0073417 -514.99343 0 1155300 -514.99343 -514.99343 0.083777213 0.086989474 0.097129017 0.067213148 -514.99343 0 1155370 -514.99343 -514.99343 0.00084107675 0.0035221707 0.027643864 -0.028642805 -514.99343 0 Loop time of 0.979025 on 1 procs for 401 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 = -514.98793693 -514.993434863 -514.993434863 Force two-norm initial, final = 1.34292 3.21479e-05 Force max component initial, final = 1.08113 2.26124e-05 Final line search alpha, max atom move = 1 2.26124e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78413 | 0.78413 | 0.78413 | 0.0 | 80.09 Neigh | 0.08889 | 0.08889 | 0.08889 | 0.0 | 9.08 Comm | 0.032229 | 0.032229 | 0.032229 | 0.0 | 3.29 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.05 Other | | 0.07321 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1155370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155370 -514.85359 -514.85359 69.904687 -838.92483 -287.92083 1336.5597 -514.85359 0 1155400 -514.85845 -514.85845 28.023637 23.736258 25.67654 34.658112 -514.85845 0 1155500 -514.85869 -514.85869 -2.5336797 5.51929 4.6143619 -17.734691 -514.85869 0 1155600 -514.8587 -514.8587 1.7819311 0.11557468 0.82620991 4.4040086 -514.8587 0 1155700 -514.8587 -514.8587 -2.3148561 -1.2513349 -0.7926676 -4.9005657 -514.8587 0 1155800 -514.8587 -514.8587 0.040368145 0.041531063 0.049890332 0.029683042 -514.8587 0 1155900 -514.8587 -514.8587 -0.00096263604 -0.00015685371 0.00032677589 -0.0030578303 -514.8587 0 1155952 -514.8587 -514.8587 -0.0002162835 -0.00023670119 -0.00017408612 -0.00023806319 -514.8587 0 Loop time of 1.45729 on 1 procs for 582 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 = -514.85359054 -514.858702604 -514.858702604 Force two-norm initial, final = 1.33307 3.85987e-07 Force max component initial, final = 1.05554 1.87951e-07 Final line search alpha, max atom move = 1 1.87951e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1061 | 1.1061 | 1.1061 | 0.0 | 75.90 Neigh | 0.15285 | 0.15285 | 0.15285 | 0.0 | 10.49 Comm | 0.063797 | 0.063797 | 0.063797 | 0.0 | 4.38 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.05 Other | | 0.1337 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 Neighbor list builds = 137 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155952 -514.72452 -514.72452 144.77368 -628.20977 -284.22344 1346.7543 -514.72452 0 1156000 -514.72931 -514.72931 188.09069 189.21282 86.058641 289.00061 -514.72931 0 1156100 -514.72942 -514.72942 -1.2516273 2.7260235 -0.94824477 -5.5326606 -514.72942 0 1156200 -514.72942 -514.72942 -0.80560651 -0.77298625 -0.71238892 -0.93144436 -514.72942 0 1156300 -514.72942 -514.72942 -0.0033201942 -0.0092006274 0.010469884 -0.011229839 -514.72942 0 1156400 -514.72942 -514.72942 -1.8545803e-06 4.2080553e-07 -2.3595022e-06 -3.6250442e-06 -514.72942 0 1156500 -514.72942 -514.72942 -5.2945586e-07 -3.7053653e-07 -1.3475536e-06 1.2972253e-07 -514.72942 0 1156597 -514.72942 -514.72942 1.3661525e-08 -1.1656252e-08 2.0926655e-09 5.054816e-08 -514.72942 0 Loop time of 1.54234 on 1 procs for 645 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 = -514.724522995 -514.729422559 -514.729422559 Force two-norm initial, final = 1.26174 4.22668e-11 Force max component initial, final = 1.06363 3.99123e-11 Final line search alpha, max atom move = 1 3.99123e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3435 | 1.3435 | 1.3435 | 0.0 | 87.11 Neigh | 0.055523 | 0.055523 | 0.055523 | 0.0 | 3.60 Comm | 0.035369 | 0.035369 | 0.035369 | 0.0 | 2.29 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.05 Other | | 0.1071 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 1156597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156597 -514.60945 -514.60945 219.00074 -381.0002 -268.35667 1306.3591 -514.60945 0 1156600 -514.61145 -514.61145 -275.65716 -1009.644 -1173.85 1356.5225 -514.61145 0 1156700 -514.61384 -514.61384 -4.3442287 -3.2341104 -1.9367516 -7.8618242 -514.61384 0 1156800 -514.61384 -514.61384 -3.1255531 -4.3311869 -5.5067389 0.46126655 -514.61384 0 1156900 -514.61384 -514.61384 -1.2794251 -1.2703527 -2.3846875 -0.18323508 -514.61384 0 1157000 -514.61384 -514.61384 -0.22453712 -0.1225186 -0.41758541 -0.13350737 -514.61384 0 1157098 -514.61384 -514.61384 -0.00010981794 -0.00023428816 0.00020595737 -0.00030112304 -514.61384 0 Loop time of 1.10613 on 1 procs for 501 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 = -514.609446815 -514.613844655 -514.613844655 Force two-norm initial, final = 1.15931 5.2752e-07 Force max component initial, final = 1.03183 2.37806e-07 Final line search alpha, max atom move = 1 2.37806e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91172 | 0.91172 | 0.91172 | 0.0 | 82.42 Neigh | 0.057113 | 0.057113 | 0.057113 | 0.0 | 5.16 Comm | 0.040855 | 0.040855 | 0.040855 | 0.0 | 3.69 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.05 Other | | 0.09582 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1157098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157098 -514.69574 -514.69574 -280.37205 94.497197 244.60637 -1180.2197 -514.69574 0 1157100 -514.69601 -514.69601 -165.65251 -241.89438 -240.46287 -14.600294 -514.69601 0 1157200 -514.69896 -514.69896 21.633808 19.610729 20.738127 24.552568 -514.69896 0 1157300 -514.69901 -514.69901 5.2238568 0.1592933 0.35805358 15.154224 -514.69901 0 1157400 -514.69901 -514.69901 0.2992567 -2.1062887 -1.8600494 4.8641082 -514.69901 0 1157500 -514.69902 -514.69902 -1.6117772 -0.65547952 -2.1190816 -2.0607705 -514.69902 0 1157600 -514.69902 -514.69902 -0.018627077 0.031092122 0.064360105 -0.15133346 -514.69902 0 1157700 -514.69902 -514.69902 0.0086243636 -0.032565089 0.069763204 -0.011325023 -514.69902 0 1157792 -514.69902 -514.69902 -0.015828906 -0.0064112677 -0.033099182 -0.0079762678 -514.69902 0 Loop time of 1.91062 on 1 procs for 694 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 = -514.695739962 -514.699017146 -514.699017146 Force two-norm initial, final = 1.00035 2.86125e-05 Force max component initial, final = 0.932344 2.61401e-05 Final line search alpha, max atom move = 1 2.61401e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2467 | 1.2467 | 1.2467 | 0.0 | 65.25 Neigh | 0.43936 | 0.43936 | 0.43936 | 0.0 | 23.00 Comm | 0.080134 | 0.080134 | 0.080134 | 0.0 | 4.19 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.04 Other | | 0.1435 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 Neighbor list builds = 317 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157792 -514.59939 -514.59939 275.2524 -227.21672 -212.96581 1265.9397 -514.59939 0 1157800 -514.60245 -514.60245 239.15384 473.89836 3.0536425 240.50952 -514.60245 0 1157900 -514.60308 -514.60308 -27.663395 -9.6613207 -17.287565 -56.041298 -514.60308 0 1158000 -514.60309 -514.60309 -3.2302019 -4.3625974 -1.3932421 -3.9347662 -514.60309 0 1158100 -514.60309 -514.60309 -0.33214849 0.37406416 1.7575345 -3.1280441 -514.60309 0 1158200 -514.60309 -514.60309 0.14992541 0.12875337 0.15499747 0.16602539 -514.60309 0 1158300 -514.60309 -514.60309 0.0041653061 0.0051045361 0.00030761136 0.0070837709 -514.60309 0 1158312 -514.60309 -514.60309 0.013627505 0.0091152169 0.013701392 0.018065907 -514.60309 0 Loop time of 1.15828 on 1 procs for 520 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 = -514.599391177 -514.603088313 -514.603088313 Force two-norm initial, final = 1.08409 2.79231e-05 Force max component initial, final = 0.999867 1.42672e-05 Final line search alpha, max atom move = 1 1.42672e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88375 | 0.88375 | 0.88375 | 0.0 | 76.30 Neigh | 0.10237 | 0.10237 | 0.10237 | 0.0 | 8.84 Comm | 0.04645 | 0.04645 | 0.04645 | 0.0 | 4.01 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.05 Other | | 0.125 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1158312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158312 -514.52882 -514.52882 276.51728 -112.1387 -226.66313 1168.3537 -514.52882 0 1158400 -514.53176 -514.53176 23.565948 19.756244 9.5862256 41.355373 -514.53176 0 1158500 -514.53177 -514.53177 1.4562048 0.36587034 2.640698 1.3620461 -514.53177 0 1158600 -514.53177 -514.53177 0.37708837 0.54833774 1.6091501 -1.0262227 -514.53177 0 1158700 -514.53177 -514.53177 -0.022344726 -0.14423395 0.12792137 -0.050721595 -514.53177 0 1158800 -514.53177 -514.53177 -0.0024937598 -0.0055352976 -0.002794647 0.00084866534 -514.53177 0 1158900 -514.53177 -514.53177 -0.0010065782 -0.0014203482 -0.00084233045 -0.00075705592 -514.53177 0 1158908 -514.53177 -514.53177 -0.0002058093 -0.00068760288 5.4004892e-05 1.6170072e-05 -514.53177 0 Loop time of 1.37326 on 1 procs for 596 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 = -514.528821121 -514.531767853 -514.531767853 Force two-norm initial, final = 0.988232 5.53127e-07 Force max component initial, final = 0.922959 5.43286e-07 Final line search alpha, max atom move = 1 5.43286e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1154 | 1.1154 | 1.1154 | 0.0 | 81.22 Neigh | 0.067363 | 0.067363 | 0.067363 | 0.0 | 4.91 Comm | 0.063311 | 0.063311 | 0.063311 | 0.0 | 4.61 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.05 Other | | 0.1264 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1158908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158908 -514.48597 -514.48597 249.12949 -6.799117 -200.33991 954.52748 -514.48597 0 1159000 -514.48787 -514.48787 14.213843 50.32236 3.5538729 -11.234702 -514.48787 0 1159100 -514.48788 -514.48788 5.0738201 -1.2838304 11.865868 4.6394229 -514.48788 0 1159200 -514.48788 -514.48788 0.29448071 0.45608806 0.38474907 0.042605011 -514.48788 0 1159300 -514.48788 -514.48788 0.0055396382 -0.019454161 -0.053741282 0.089814357 -514.48788 0 1159400 -514.48788 -514.48788 1.1321031e-07 2.5866356e-06 -1.463181e-06 -7.8382368e-07 -514.48788 0 1159472 -514.48788 -514.48788 -3.5313366e-09 4.2775244e-09 -1.2258593e-09 -1.3645675e-08 -514.48788 0 Loop time of 1.30622 on 1 procs for 564 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 = -514.485974493 -514.487876937 -514.487876937 Force two-norm initial, final = 0.802799 2.02456e-11 Force max component initial, final = 0.754187 1.0781e-11 Final line search alpha, max atom move = 1 1.0781e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0261 | 1.0261 | 1.0261 | 0.0 | 78.55 Neigh | 0.068635 | 0.068635 | 0.068635 | 0.0 | 5.25 Comm | 0.050831 | 0.050831 | 0.050831 | 0.0 | 3.89 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.05 Other | | 0.16 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1159472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159472 -514.46744 -514.46744 130.8155 -10.930729 -132.30079 535.67801 -514.46744 0 1159500 -514.4681 -514.4681 -10.8039 -18.115092 -11.781033 -2.5155739 -514.4681 0 1159600 -514.46816 -514.46816 0.3557534 -3.4538102 7.868048 -3.3469776 -514.46816 0 1159700 -514.46816 -514.46816 -1.2128508 -1.6404004 -3.8665898 1.8684378 -514.46816 0 1159800 -514.46816 -514.46816 0.43951707 0.46885262 0.76226927 0.087429321 -514.46816 0 1159900 -514.46816 -514.46816 0.0094486722 0.014682609 0.015719306 -0.002055898 -514.46816 0 1160000 -514.46816 -514.46816 3.0448556e-06 -1.2022913e-05 -1.9025942e-05 4.0183423e-05 -514.46816 0 1160100 -514.46816 -514.46816 3.0864267e-07 3.0432329e-07 1.5795656e-07 4.6364815e-07 -514.46816 0 1160200 -514.46816 -514.46816 1.0466184e-07 2.0378968e-07 2.6826333e-07 -1.5806748e-07 -514.46816 0 Loop time of 1.6457 on 1 procs for 728 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 = -514.46744331 -514.468158898 -514.468158898 Force two-norm initial, final = 0.456521 3.02451e-10 Force max component initial, final = 0.42332 2.12025e-10 Final line search alpha, max atom move = 1 2.12025e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.453 | 1.453 | 1.453 | 0.0 | 88.29 Neigh | 0.021061 | 0.021061 | 0.021061 | 0.0 | 1.28 Comm | 0.036419 | 0.036419 | 0.036419 | 0.0 | 2.21 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.05 Other | | 0.1342 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 1160200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160200 -514.46665 -514.46665 29.313324 -15.532483 -18.406073 121.87853 -514.46665 0 1160300 -514.46677 -514.46677 -2.916192 -8.6732727 7.1135827 -7.188886 -514.46677 0 1160400 -514.46678 -514.46678 1.847623 3.8908173 0.36924515 1.2828064 -514.46678 0 1160500 -514.46678 -514.46678 0.50796839 0.11903889 0.95376731 0.45109899 -514.46678 0 1160600 -514.46678 -514.46678 -0.016697884 -0.031332721 -0.03293805 0.014177119 -514.46678 0 1160664 -514.46678 -514.46678 -0.00090665821 -0.0071647447 9.5552034e-05 0.004349218 -514.46678 0 Loop time of 1.11072 on 1 procs for 464 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 = -514.466647251 -514.466775242 -514.466775242 Force two-norm initial, final = 0.111475 1.86246e-05 Force max component initial, final = 0.0963229 5.66258e-06 Final line search alpha, max atom move = 1 5.66258e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96228 | 0.96228 | 0.96228 | 0.0 | 86.64 Neigh | 0.071398 | 0.071398 | 0.071398 | 0.0 | 6.43 Comm | 0.016092 | 0.016092 | 0.016092 | 0.0 | 1.45 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.05 Other | | 0.06027 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 1160664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160664 -514.48231 -514.48231 -45.66718 8.983711 103.20476 -249.19001 -514.48231 0 1160700 -514.48259 -514.48259 36.968806 36.172665 21.948242 52.785512 -514.48259 0 1160800 -514.48261 -514.48261 -3.5093552 -0.95224902 -16.17374 6.597923 -514.48261 0 1160900 -514.48261 -514.48261 -1.8186751 1.7963973 0.05063557 -7.303058 -514.48261 0 1161000 -514.48262 -514.48262 -0.88072933 -4.1885179 3.1464522 -1.6001223 -514.48262 0 1161100 -514.48262 -514.48262 -0.12861147 0.034406149 -0.21341789 -0.20682267 -514.48262 0 1161200 -514.48262 -514.48262 -0.14192677 -0.24795282 0.084604021 -0.26243149 -514.48262 0 1161300 -514.48262 -514.48262 -0.038859818 -0.079259204 0.012097812 -0.049418063 -514.48262 0 1161400 -514.48262 -514.48262 0.0058892647 -0.015017574 0.026812224 0.0058731443 -514.48262 0 1161495 -514.48262 -514.48262 -0.0031022699 -0.0053607214 -0.00084192935 -0.0031041588 -514.48262 0 Loop time of 1.92827 on 1 procs for 831 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 = -514.482311086 -514.482616365 -514.482616365 Force two-norm initial, final = 0.231959 5.12976e-06 Force max component initial, final = 0.196943 4.23667e-06 Final line search alpha, max atom move = 1 4.23667e-06 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6403 | 1.6403 | 1.6403 | 0.0 | 85.07 Neigh | 0.062577 | 0.062577 | 0.062577 | 0.0 | 3.25 Comm | 0.027329 | 0.027329 | 0.027329 | 0.0 | 1.42 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.05 Other | | 0.197 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 1161495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161495 -514.51918 -514.51918 -141.342 20.77792 185.17921 -629.98312 -514.51918 0 1161500 -514.52001 -514.52001 64.129545 173.30127 174.75944 -155.67208 -514.52001 0 1161600 -514.52029 -514.52029 18.802323 11.11413 35.286315 10.006523 -514.52029 0 1161700 -514.5203 -514.5203 0.60068727 6.0643274 -3.3867419 -0.87552367 -514.5203 0 1161800 -514.5203 -514.5203 0.93855981 1.1996893 1.9709848 -0.35499471 -514.5203 0 1161900 -514.5203 -514.5203 0.023151479 -0.014542927 0.076574995 0.0074223697 -514.5203 0 1161984 -514.5203 -514.5203 0.013759255 0.0051890318 0.016785965 0.019302767 -514.5203 0 Loop time of 1.12985 on 1 procs for 489 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 = -514.519181546 -514.520299322 -514.520299322 Force two-norm initial, final = 0.548791 2.06991e-05 Force max component initial, final = 0.497879 1.52558e-05 Final line search alpha, max atom move = 1 1.52558e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97931 | 0.97931 | 0.97931 | 0.0 | 86.68 Neigh | 0.03161 | 0.03161 | 0.03161 | 0.0 | 2.80 Comm | 0.032923 | 0.032923 | 0.032923 | 0.0 | 2.91 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.01 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.05 Other | | 0.08536 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 1161984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161984 -514.58188 -514.58188 -199.19882 84.732724 219.98728 -902.31646 -514.58188 0 1162000 -514.5838 -514.5838 -82.49913 -44.66554 -176.652 -26.179854 -514.5838 0 1162100 -514.58398 -514.58398 3.3413063 -8.3199662 2.0038277 16.340058 -514.58398 0 1162200 -514.584 -514.584 -4.2855471 -9.6188822 0.58129493 -3.819054 -514.584 0 1162300 -514.584 -514.584 -0.28260976 -0.6413244 -0.12712735 -0.07937752 -514.584 0 1162400 -514.584 -514.584 4.0814432e-05 -0.0021229416 0.0014190265 0.0008263584 -514.584 0 1162500 -514.584 -514.584 0.00068937172 0.00038940889 0.0010103217 0.00066838451 -514.584 0 1162592 -514.584 -514.584 1.2399869e-07 7.3418517e-08 3.1072928e-06 -2.8087152e-06 -514.584 0 Loop time of 1.2279 on 1 procs for 608 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 = -514.581881094 -514.583995496 -514.583995496 Force two-norm initial, final = 0.777048 3.39589e-09 Force max component initial, final = 0.713031 2.45491e-09 Final line search alpha, max atom move = 1 2.45491e-09 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.008 | 1.008 | 1.008 | 0.0 | 82.09 Neigh | 0.092816 | 0.092816 | 0.092816 | 0.0 | 7.56 Comm | 0.037854 | 0.037854 | 0.037854 | 0.0 | 3.08 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.05 Other | | 0.08844 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20190 ave 20190 max 20190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20190 Ave neighs/atom = 174.052 Neighbor list builds = 116 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 : 1162592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162592 -514.66934 -514.66934 -213.71994 179.45939 212.24274 -1032.862 -514.66934 0 1162600 -514.67158 -514.67158 -24.69601 122.47015 -84.957821 -111.60036 -514.67158 0 1162700 -514.67219 -514.67219 1.9127952 1.0852488 2.6098775 2.0432594 -514.67219 0 1162800 -514.6722 -514.6722 -1.7576072 -0.78223425 -1.6153151 -2.8752721 -514.6722 0 1162900 -514.6722 -514.6722 0.55434485 0.085353824 0.44742838 1.1302523 -514.6722 0 1163000 -514.6722 -514.6722 0.10683989 0.043098638 0.098859595 0.17856144 -514.6722 0 1163100 -514.6722 -514.6722 0.0014514325 0.0013026539 -0.0033565221 0.0064081656 -514.6722 0 1163200 -514.6722 -514.6722 0.00010201808 0.00019734239 -0.0018178532 0.0019265651 -514.6722 0 1163300 -514.6722 -514.6722 -1.6816042e-07 -4.8787304e-05 2.0264264e-05 2.8018559e-05 -514.6722 0 1163362 -514.6722 -514.6722 -4.8272303e-08 3.6721895e-07 -5.3410554e-07 2.2069676e-08 -514.6722 0 Loop time of 1.58924 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 = -514.669337346 -514.672195795 -514.672195795 Force two-norm initial, final = 0.894325 5.45169e-10 Force max component initial, final = 0.816079 4.21917e-10 Final line search alpha, max atom move = 1 4.21917e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3123 | 1.3123 | 1.3123 | 0.0 | 82.57 Neigh | 0.08382 | 0.08382 | 0.08382 | 0.0 | 5.27 Comm | 0.059656 | 0.059656 | 0.059656 | 0.0 | 3.75 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.05 Other | | 0.1325 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20138 ave 20138 max 20138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20138 Ave neighs/atom = 173.603 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 : 1163362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163362 -514.77583 -514.77583 -226.85424 270.95105 187.39233 -1138.9061 -514.77583 0 1163400 -514.77915 -514.77915 -111.39533 -94.912639 -105.49759 -133.77575 -514.77915 0 1163500 -514.77933 -514.77933 -15.511095 10.087288 8.7752061 -65.395778 -514.77933 0 1163600 -514.77937 -514.77937 -11.815737 -0.36322884 -1.7573703 -33.326613 -514.77937 0 1163700 -514.77939 -514.77939 -5.1403103 -0.71679585 -1.2671294 -13.437006 -514.77939 0 1163800 -514.7794 -514.7794 -0.023818674 -0.82649544 0.71922613 0.035813286 -514.7794 0 1163900 -514.7794 -514.7794 0.05083396 0.1688129 0.072116245 -0.088427264 -514.7794 0 1164000 -514.7794 -514.7794 0.0027116424 0.0032791701 0.0037258188 0.0011299384 -514.7794 0 1164100 -514.7794 -514.7794 0.0015197703 -0.00053729107 7.784157e-05 0.0050187605 -514.7794 0 1164191 -514.7794 -514.7794 -3.403958e-07 -1.2806565e-07 -7.6547719e-08 -8.1657402e-07 -514.7794 0 Loop time of 2.31717 on 1 procs for 829 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 = -514.775827047 -514.779396582 -514.779396582 Force two-norm initial, final = 0.993095 7.25195e-10 Force max component initial, final = 0.899745 6.45187e-10 Final line search alpha, max atom move = 1 6.45187e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5853 | 1.5853 | 1.5853 | 0.0 | 68.42 Neigh | 0.472 | 0.472 | 0.472 | 0.0 | 20.37 Comm | 0.077738 | 0.077738 | 0.077738 | 0.0 | 3.35 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.04 Other | | 0.181 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 Neighbor list builds = 574 Dangerous builds = 528 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164191 -514.89505 -514.89505 -204.36074 442.36532 180.59432 -1236.0419 -514.89505 0 1164200 -514.89846 -514.89846 -4.1478929 193.50267 -113.50663 -92.43972 -514.89846 0 1164300 -514.89924 -514.89924 -8.4060584 -8.9623236 -21.192721 4.9368696 -514.89924 0 1164400 -514.89926 -514.89926 6.8473095 9.516022 11.133656 -0.10774944 -514.89926 0 1164500 -514.89926 -514.89926 -2.4992242 -3.2532344 -3.3635482 -0.88089005 -514.89926 0 1164600 -514.89926 -514.89926 0.0017707911 0.024683887 0.028947341 -0.048318855 -514.89926 0 1164700 -514.89926 -514.89926 -0.001138785 -0.00084288376 -0.0012638408 -0.0013096303 -514.89926 0 1164800 -514.89926 -514.89926 4.936501e-06 1.0368207e-05 -1.7814881e-06 6.2227844e-06 -514.89926 0 1164900 -514.89926 -514.89926 -1.5528639e-08 -3.9780044e-08 3.5217538e-08 -4.202341e-08 -514.89926 0 1165000 -514.89926 -514.89926 2.4541449e-08 -8.7573258e-10 5.7254314e-08 1.7245767e-08 -514.89926 0 1165052 -514.89926 -514.89926 4.2784895e-09 -2.5961657e-09 3.3274695e-09 1.2104165e-08 -514.89926 0 Loop time of 1.37384 on 1 procs for 861 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 = -514.89504864 -514.899264109 -514.899264109 Force two-norm initial, final = 1.10565 1.28164e-11 Force max component initial, final = 0.976359 9.56302e-12 Final line search alpha, max atom move = 1 9.56302e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1484 | 1.1484 | 1.1484 | 0.0 | 83.59 Neigh | 0.10018 | 0.10018 | 0.10018 | 0.0 | 7.29 Comm | 0.028543 | 0.028543 | 0.028543 | 0.0 | 2.08 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.06 Other | | 0.09566 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 175 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165052 -515.01987 -515.01987 -152.29108 653.52069 187.45384 -1297.8478 -515.01987 0 1165100 -515.02439 -515.02439 15.842783 64.478481 -4.5150966 -12.435037 -515.02439 0 1165200 -515.02448 -515.02448 -10.80953 -14.305821 -8.9111404 -9.2116286 -515.02448 0 1165300 -515.02448 -515.02448 -1.2987847 2.3207155 -1.0344717 -5.182598 -515.02448 0 1165400 -515.02448 -515.02448 -2.2971632 -4.0105641 -1.8994629 -0.9814625 -515.02448 0 1165500 -515.02448 -515.02448 -0.082889064 -0.045380063 -0.10633673 -0.096950398 -515.02448 0 1165562 -515.02448 -515.02448 -0.1258204 -0.1039915 -0.08053927 -0.19293042 -515.02448 0 Loop time of 1.07692 on 1 procs for 510 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 = -515.019868723 -515.024483016 -515.024483016 Force two-norm initial, final = 1.21323 0.000251946 Force max component initial, final = 1.02507 0.000152423 Final line search alpha, max atom move = 1 0.000152423 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89627 | 0.89627 | 0.89627 | 0.0 | 83.23 Neigh | 0.062017 | 0.062017 | 0.062017 | 0.0 | 5.76 Comm | 0.031588 | 0.031588 | 0.031588 | 0.0 | 2.93 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.05 Other | | 0.08644 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 80 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 : 1165562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165562 -515.14139 -515.14139 -142.69344 735.91362 165.7978 -1329.7917 -515.14139 0 1165600 -515.14597 -515.14597 -19.357126 -31.621413 7.5716792 -34.021644 -515.14597 0 1165700 -515.1462 -515.1462 5.0335142 10.386299 -3.0056456 7.7198886 -515.1462 0 1165800 -515.1462 -515.1462 0.37113022 0.22801653 0.58488197 0.30049217 -515.1462 0 1165900 -515.1462 -515.1462 0.086586688 0.14010625 0.16194335 -0.042289537 -515.1462 0 1166000 -515.1462 -515.1462 1.3739563e-05 9.1917885e-05 -0.00010488407 5.4184869e-05 -515.1462 0 1166100 -515.1462 -515.1462 -1.1700333e-05 -6.6894953e-06 4.7399501e-06 -3.3151455e-05 -515.1462 0 1166113 -515.1462 -515.1462 1.2949399e-07 1.2638012e-06 4.4542324e-07 -1.3207425e-06 -515.1462 0 Loop time of 1.24922 on 1 procs for 551 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 = -515.141392352 -515.146204796 -515.146204796 Force two-norm initial, final = 1.26017 2.72069e-09 Force max component initial, final = 1.05024 1.04341e-09 Final line search alpha, max atom move = 1 1.04341e-09 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0332 | 1.0332 | 1.0332 | 0.0 | 82.71 Neigh | 0.058993 | 0.058993 | 0.058993 | 0.0 | 4.72 Comm | 0.01809 | 0.01809 | 0.01809 | 0.0 | 1.45 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.05 Other | | 0.1382 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1166113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166113 -515.25016 -515.25016 -248.60417 564.47587 83.453765 -1393.7422 -515.25016 0 1166200 -515.25544 -515.25544 -26.205742 -17.310574 -32.882391 -28.424263 -515.25544 0 1166300 -515.25547 -515.25547 -1.2196301 3.2118802 1.074409 -7.9451793 -515.25547 0 1166400 -515.25547 -515.25547 -1.4327205 -2.5690892 -1.6118509 -0.11722153 -515.25547 0 1166500 -515.25547 -515.25547 0.08196482 0.11555324 0.071536299 0.058804919 -515.25547 0 1166600 -515.25547 -515.25547 0.014232778 0.021006261 0.010561783 0.01113029 -515.25547 0 1166665 -515.25547 -515.25547 -0.0004041598 0.00036538359 -0.0022026009 0.00062473794 -515.25547 0 Loop time of 1.27452 on 1 procs for 552 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 = -515.250162141 -515.255470125 -515.255470125 Force two-norm initial, final = 1.24332 1.84184e-06 Force max component initial, final = 1.10068 1.7393e-06 Final line search alpha, max atom move = 1 1.7393e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0391 | 1.0391 | 1.0391 | 0.0 | 81.53 Neigh | 0.11375 | 0.11375 | 0.11375 | 0.0 | 8.93 Comm | 0.018782 | 0.018782 | 0.018782 | 0.0 | 1.47 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.05 Other | | 0.1021 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1166665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166665 -515.34058 -515.34058 -419.38914 251.78639 -44.131242 -1465.8226 -515.34058 0 1166700 -515.3462 -515.3462 26.980069 60.666127 -32.365709 52.639787 -515.3462 0 1166800 -515.34658 -515.34658 6.5037979 10.108925 2.6523894 6.7500793 -515.34658 0 1166900 -515.34659 -515.34659 -0.8237486 -1.3461242 -0.56472669 -0.56039492 -515.34659 0 1167000 -515.34659 -515.34659 -0.16756772 0.088946802 -0.62290141 0.031251464 -515.34659 0 1167100 -515.34659 -515.34659 0.26607957 0.28379036 0.028567379 0.48588098 -515.34659 0 1167200 -515.34659 -515.34659 0.079253131 0.0057222704 0.084839543 0.14719758 -515.34659 0 1167300 -515.34659 -515.34659 0.0013923043 0.0062691399 -0.0073800367 0.0052878098 -515.34659 0 1167400 -515.34659 -515.34659 1.9902852e-05 0.00057319316 -0.00055454189 4.1057279e-05 -515.34659 0 1167493 -515.34659 -515.34659 -2.8197064e-06 -2.634388e-06 -2.793961e-06 -3.0307703e-06 -515.34659 0 Loop time of 1.9558 on 1 procs for 828 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 = -515.34058319 -515.346587907 -515.346587907 Force two-norm initial, final = 1.2307 3.86819e-09 Force max component initial, final = 1.15746 2.39359e-09 Final line search alpha, max atom move = 1 2.39359e-09 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6516 | 1.6516 | 1.6516 | 0.0 | 84.45 Neigh | 0.052875 | 0.052875 | 0.052875 | 0.0 | 2.70 Comm | 0.061738 | 0.061738 | 0.061738 | 0.0 | 3.16 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.05 Other | | 0.1884 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 98 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 : 1167493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167493 -515.41034 -515.41034 -506.64436 7.028999 -134.83498 -1392.1271 -515.41034 0 1167500 -515.41413 -515.41413 -23.140357 -47.156108 -60.070234 37.805272 -515.41413 0 1167600 -515.41562 -515.41562 4.5184731 -10.095789 -9.5291693 33.180378 -515.41562 0 1167700 -515.41563 -515.41563 3.2945883 3.1159893 2.1073339 4.6604416 -515.41563 0 1167800 -515.41563 -515.41563 1.9765577 2.7344038 1.7530618 1.4422074 -515.41563 0 1167900 -515.41563 -515.41563 -0.18420159 -0.17806332 -1.0058452 0.63130373 -515.41563 0 1168000 -515.41563 -515.41563 -0.018518727 0.020626825 0.013648882 -0.089831889 -515.41563 0 1168100 -515.41563 -515.41563 0.0016727775 -0.0021980399 0.00036663787 0.0068497345 -515.41563 0 1168200 -515.41563 -515.41563 2.4770374e-05 2.4018072e-05 2.3678039e-05 2.661501e-05 -515.41563 0 1168283 -515.41563 -515.41563 6.449833e-08 6.9846578e-08 4.4616265e-08 7.9032146e-08 -515.41563 0 Loop time of 1.63657 on 1 procs for 790 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 = -515.410340797 -515.415629277 -515.415629277 Force two-norm initial, final = 1.15447 9.3459e-11 Force max component initial, final = 1.099 6.23961e-11 Final line search alpha, max atom move = 1 6.23961e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3218 | 1.3218 | 1.3218 | 0.0 | 80.76 Neigh | 0.11347 | 0.11347 | 0.11347 | 0.0 | 6.93 Comm | 0.042192 | 0.042192 | 0.042192 | 0.0 | 2.58 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.022187 | 0.022187 | 0.022187 | 0.0 | 1.36 Other | | 0.1368 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 Neighbor list builds = 168 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168283 -515.45063 -515.45063 -338.02954 -66.243276 -115.63262 -832.21273 -515.45063 0 1168300 -515.45282 -515.45282 -7.3516717 7.7500281 -20.446411 -9.3586317 -515.45282 0 1168400 -515.4531 -515.4531 -43.26248 -41.106613 -50.036225 -38.644601 -515.4531 0 1168500 -515.45314 -515.45314 -17.841259 -0.69687646 -40.850938 -11.975962 -515.45314 0 1168600 -515.45315 -515.45315 0.4016734 1.7244641 0.45979958 -0.97924349 -515.45315 0 1168700 -515.45315 -515.45315 -0.020125713 -0.016575052 -0.014284273 -0.029517813 -515.45315 0 1168800 -515.45315 -515.45315 -7.7236487e-05 -0.00013933021 7.7724121e-05 -0.00017010337 -515.45315 0 1168900 -515.45315 -515.45315 -3.1744615e-07 8.6071351e-07 -1.7908398e-07 -1.633968e-06 -515.45315 0 1169000 -515.45315 -515.45315 2.8107818e-08 9.9347137e-07 -9.0491792e-07 -4.2299951e-09 -515.45315 0 1169039 -515.45315 -515.45315 1.1942642e-07 -4.5661722e-08 7.8586608e-08 3.2535439e-07 -515.45315 0 Loop time of 1.45205 on 1 procs for 756 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 = -515.450628436 -515.453147878 -515.453147878 Force two-norm initial, final = 0.703128 3.0394e-10 Force max component initial, final = 0.656789 2.56779e-10 Final line search alpha, max atom move = 1 2.56779e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2035 | 1.2035 | 1.2035 | 0.0 | 82.89 Neigh | 0.055731 | 0.055731 | 0.055731 | 0.0 | 3.84 Comm | 0.040653 | 0.040653 | 0.040653 | 0.0 | 2.80 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.05 Other | | 0.1512 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 Neighbor list builds = 112 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 : 1169039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169039 -515.44946 -515.44946 27.054121 -33.158413 -24.884867 139.20564 -515.44946 0 1169100 -515.4506 -515.4506 -28.376053 -61.513446 -46.951399 23.336688 -515.4506 0 1169200 -515.45064 -515.45064 -2.9713221 1.1476196 -5.6317699 -4.4298162 -515.45064 0 1169300 -515.45065 -515.45065 0.11876433 0.090962516 0.17267698 0.092653499 -515.45065 0 1169400 -515.45065 -515.45065 -0.93386146 -1.3222467 -0.63859295 -0.84074474 -515.45065 0 1169490 -515.45065 -515.45065 0.14728865 0.097753604 0.21571719 0.12839516 -515.45065 0 Loop time of 0.705129 on 1 procs for 451 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.449463612 -515.450653235 -515.450653235 Force two-norm initial, final = 0.21478 0.000217206 Force max component initial, final = 0.109841 0.000170214 Final line search alpha, max atom move = 1 0.000170214 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57017 | 0.57017 | 0.57017 | 0.0 | 80.86 Neigh | 0.073149 | 0.073149 | 0.073149 | 0.0 | 10.37 Comm | 0.014075 | 0.014075 | 0.014075 | 0.0 | 2.00 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.06 Other | | 0.0472 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 1169490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169490 -515.40677 -515.40677 284.81784 -91.849817 22.886811 923.41653 -515.40677 0 1169500 -515.40939 -515.40939 8.7726743 8.2024017 2.3192324 15.796389 -515.40939 0 1169600 -515.40976 -515.40976 -14.680185 -16.411594 5.4917805 -33.120743 -515.40976 0 1169700 -515.40976 -515.40976 9.3119228 2.8752919 15.87058 9.1898965 -515.40976 0 1169800 -515.40977 -515.40977 -0.0086423912 -0.026653582 0.0097243621 -0.0089979535 -515.40977 0 1169900 -515.40977 -515.40977 3.9067734e-05 3.0810806e-05 5.3317817e-05 3.3074578e-05 -515.40977 0 1170000 -515.40977 -515.40977 6.0928644e-08 3.3581374e-08 7.0288073e-08 7.8916484e-08 -515.40977 0 1170003 -515.40977 -515.40977 -2.0290826e-08 -2.1245879e-08 -3.7868543e-08 -1.7580558e-09 -515.40977 0 Loop time of 0.951171 on 1 procs for 513 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 = -515.406765205 -515.409765015 -515.409765015 Force two-norm initial, final = 0.793438 3.51016e-11 Force max component initial, final = 0.728638 2.98839e-11 Final line search alpha, max atom move = 1 2.98839e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83254 | 0.83254 | 0.83254 | 0.0 | 87.53 Neigh | 0.041043 | 0.041043 | 0.041043 | 0.0 | 4.32 Comm | 0.016528 | 0.016528 | 0.016528 | 0.0 | 1.74 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.05 Other | | 0.06043 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 1170003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170003 -515.33305 -515.33305 299.77057 -346.68648 -2.7073355 1248.7055 -515.33305 0 1170100 -515.33748 -515.33748 -2.8534024 14.041055 -3.9296753 -18.671587 -515.33748 0 1170200 -515.33748 -515.33748 0.93964231 4.0243102 -0.002602427 -1.2027809 -515.33748 0 1170300 -515.33748 -515.33748 0.13645694 0.0026511146 0.095625699 0.311094 -515.33748 0 1170400 -515.33748 -515.33748 0.010218619 0.016526716 0.011182312 0.0029468308 -515.33748 0 1170500 -515.33748 -515.33748 -0.0088968881 -0.028949074 -0.034149382 0.036407791 -515.33748 0 1170536 -515.33748 -515.33748 0.0011912099 0.0027853017 0.00010867188 0.00067965601 -515.33748 0 Loop time of 1.12124 on 1 procs for 533 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 = -515.333045025 -515.337479906 -515.337479906 Force two-norm initial, final = 1.08972 2.79479e-06 Force max component initial, final = 0.985448 2.19885e-06 Final line search alpha, max atom move = 1 2.19885e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9424 | 0.9424 | 0.9424 | 0.0 | 84.05 Neigh | 0.050293 | 0.050293 | 0.050293 | 0.0 | 4.49 Comm | 0.016182 | 0.016182 | 0.016182 | 0.0 | 1.44 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.05 Other | | 0.1117 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1170536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170536 -515.23524 -515.23524 207.67776 -645.60722 -29.21925 1297.8597 -515.23524 0 1170600 -515.23974 -515.23974 0.16195577 -18.076353 3.7963619 14.765858 -515.23974 0 1170700 -515.23979 -515.23979 -6.319245 -4.5636091 -5.3012514 -9.0928745 -515.23979 0 1170800 -515.23979 -515.23979 3.6518567 2.9326357 2.7890158 5.2339185 -515.23979 0 1170900 -515.23979 -515.23979 0.13418716 0.18394235 0.57130972 -0.3526906 -515.23979 0 1171000 -515.2398 -515.2398 0.0022252388 0.0045451034 0.002417268 -0.000286655 -515.2398 0 1171100 -515.2398 -515.2398 -2.614759e-05 0.00012358399 -0.0001012857 -0.00010074106 -515.2398 0 1171200 -515.2398 -515.2398 -3.2689357e-06 -2.5189148e-07 -7.1478665e-06 -2.4070493e-06 -515.2398 0 1171300 -515.2398 -515.2398 3.9017546e-08 3.2356052e-08 5.4716333e-08 2.9980252e-08 -515.2398 0 1171330 -515.2398 -515.2398 -4.3929453e-08 -3.2468616e-08 -2.4899943e-08 -7.4419801e-08 -515.2398 0 Loop time of 1.6698 on 1 procs for 794 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 = -515.23523992 -515.239795055 -515.239795055 Force two-norm initial, final = 1.2083 6.87266e-11 Force max component initial, final = 1.02437 5.87231e-11 Final line search alpha, max atom move = 1 5.87231e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3691 | 1.3691 | 1.3691 | 0.0 | 81.99 Neigh | 0.096397 | 0.096397 | 0.096397 | 0.0 | 5.77 Comm | 0.06996 | 0.06996 | 0.06996 | 0.0 | 4.19 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.04 Other | | 0.1335 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 102 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 : 1171330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171330 -515.12082 -515.12082 178.4491 -763.74169 -18.601092 1317.6901 -515.12082 0 1171400 -515.12543 -515.12543 -21.262937 12.295802 -34.134385 -41.950229 -515.12543 0 1171500 -515.12545 -515.12545 -0.67890449 -1.3072433 -3.9621953 3.2327252 -515.12545 0 1171600 -515.12545 -515.12545 -1.2911129 -2.1547013 -1.9834172 0.26477969 -515.12545 0 1171700 -515.12545 -515.12545 -0.0028501829 0.021378782 -0.026157948 -0.0037713826 -515.12545 0 1171800 -515.12545 -515.12545 0.002872776 0.0063184159 -0.00029551244 0.0025954245 -515.12545 0 1171900 -515.12545 -515.12545 -6.8009418e-07 5.7673521e-06 3.5536904e-06 -1.1361325e-05 -515.12545 0 1171940 -515.12545 -515.12545 -1.1193531e-06 -1.7171646e-06 -8.2109686e-07 -8.1979793e-07 -515.12545 0 Loop time of 1.28059 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 = -515.120818615 -515.125454569 -515.125454569 Force two-norm initial, final = 1.26629 4.67011e-09 Force max component initial, final = 1.04009 1.76897e-09 Final line search alpha, max atom move = 1 1.76897e-09 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0767 | 1.0767 | 1.0767 | 0.0 | 84.07 Neigh | 0.0452 | 0.0452 | 0.0452 | 0.0 | 3.53 Comm | 0.054343 | 0.054343 | 0.054343 | 0.0 | 4.24 Output | 0.016265 | 0.016265 | 0.016265 | 0.0 | 1.27 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.05 Other | | 0.08751 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1171940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171940 -515.00045 -515.00045 239.59069 -644.07413 5.4910286 1357.3552 -515.00045 0 1172000 -515.00511 -515.00511 4.0775724 -13.652826 -4.3514523 30.236995 -515.00511 0 1172100 -515.00517 -515.00517 -5.4444068 -4.750451 -16.015829 4.4330591 -515.00517 0 1172200 -515.00518 -515.00518 -0.6431981 -0.97480886 -0.61195376 -0.34283168 -515.00518 0 1172300 -515.00518 -515.00518 -0.00076409956 -0.0037713996 -0.0035478311 0.005026932 -515.00518 0 1172400 -515.00518 -515.00518 -0.00011132088 -6.8461696e-05 -4.0348163e-05 -0.00022515278 -515.00518 0 1172500 -515.00518 -515.00518 -1.7248401e-06 -2.198741e-06 -2.6543645e-06 -3.2141471e-07 -515.00518 0 1172600 -515.00518 -515.00518 8.8167314e-08 2.320807e-08 1.0933607e-07 1.319578e-07 -515.00518 0 1172601 -515.00518 -515.00518 -9.1080484e-08 -2.9921201e-07 2.8784955e-08 -2.8144002e-09 -515.00518 0 Loop time of 1.44763 on 1 procs for 661 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 = -515.00045425 -515.005175798 -515.005175798 Force two-norm initial, final = 1.25295 2.41287e-10 Force max component initial, final = 1.07146 2.36278e-10 Final line search alpha, max atom move = 1 2.36278e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1757 | 1.1757 | 1.1757 | 0.0 | 81.21 Neigh | 0.1031 | 0.1031 | 0.1031 | 0.0 | 7.12 Comm | 0.025799 | 0.025799 | 0.025799 | 0.0 | 1.78 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.05 Other | | 0.1422 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 Neighbor list builds = 93 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 : 1172601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172601 -514.88465 -514.88465 294.28323 -449.90991 -5.9154998 1338.6751 -514.88465 0 1172700 -514.88905 -514.88905 -2.6148179 14.287198 -19.973333 -2.1583186 -514.88905 0 1172800 -514.88908 -514.88908 0.47704873 0.82661837 0.33317044 0.27135736 -514.88908 0 1172900 -514.88908 -514.88908 0.51895766 0.26682121 0.30356207 0.98648971 -514.88908 0 1173000 -514.88908 -514.88908 -0.00038951884 0.0039698277 0.0038573062 -0.0089956905 -514.88908 0 1173100 -514.88908 -514.88908 1.3373789e-05 -8.5479182e-05 -5.3167739e-05 0.00017876829 -514.88908 0 1173200 -514.88908 -514.88908 -7.2800416e-08 -9.4816172e-07 9.9835024e-07 -2.6858977e-07 -514.88908 0 1173255 -514.88908 -514.88908 -4.0189133e-08 -4.2201411e-08 -4.6645947e-08 -3.172004e-08 -514.88908 0 Loop time of 1.37675 on 1 procs for 654 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.884654794 -514.889078518 -514.889078518 Force two-norm initial, final = 1.1815 9.04536e-11 Force max component initial, final = 1.05683 3.68293e-11 Final line search alpha, max atom move = 1 3.68293e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1635 | 1.1635 | 1.1635 | 0.0 | 84.51 Neigh | 0.068245 | 0.068245 | 0.068245 | 0.0 | 4.96 Comm | 0.021862 | 0.021862 | 0.021862 | 0.0 | 1.59 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.05 Other | | 0.1224 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 Neighbor list builds = 88 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 : 1173255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173255 -514.78148 -514.78148 299.16427 -323.99514 -67.886203 1289.3742 -514.78148 0 1173300 -514.78521 -514.78521 45.751793 -46.57456 89.723691 94.106248 -514.78521 0 1173400 -514.78531 -514.78531 -23.69713 -37.557355 -19.681887 -13.852149 -514.78531 0 1173500 -514.78532 -514.78532 0.25340702 0.67623516 3.091379 -3.0073931 -514.78532 0 1173600 -514.78532 -514.78532 0.28607181 -0.24248606 0.54572087 0.5549806 -514.78532 0 1173700 -514.78532 -514.78532 -0.0096341649 -0.0071292865 -0.010631519 -0.011141689 -514.78532 0 1173720 -514.78532 -514.78532 -0.00023248959 -7.0692319e-05 0.00045024319 -0.0010770196 -514.78532 0 Loop time of 1.01537 on 1 procs for 465 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 = -514.781482392 -514.785317338 -514.785317338 Force two-norm initial, final = 1.10943 4.5124e-06 Force max component initial, final = 1.01805 9.61241e-07 Final line search alpha, max atom move = 1 9.61241e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85767 | 0.85767 | 0.85767 | 0.0 | 84.47 Neigh | 0.041664 | 0.041664 | 0.041664 | 0.0 | 4.10 Comm | 0.047627 | 0.047627 | 0.047627 | 0.0 | 4.69 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.05 Other | | 0.06784 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 1173720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173720 -514.69752 -514.69752 295.02834 -212.77271 -129.9684 1227.8261 -514.69752 0 1173800 -514.70065 -514.70065 4.0533467 19.0339 3.4186185 -10.292479 -514.70065 0 1173900 -514.70067 -514.70067 -2.6072023 -3.6172199 0.71225396 -4.916641 -514.70067 0 1174000 -514.70068 -514.70068 0.47281266 0.3202668 0.36921606 0.72895511 -514.70068 0 1174100 -514.70068 -514.70068 -0.51920285 -0.55709122 1.6842425 -2.6847598 -514.70068 0 1174200 -514.70068 -514.70068 -0.55892983 -0.94900079 -0.77843046 0.050641749 -514.70068 0 1174300 -514.70068 -514.70068 -0.063915106 0.0053572422 0.0049257426 -0.2020283 -514.70068 0 1174400 -514.70068 -514.70068 -0.0038822349 -0.0082196724 0.0056988833 -0.0091259156 -514.70068 0 1174500 -514.70068 -514.70068 0.00024425492 0.00061847117 -0.00014711892 0.00026141253 -514.70068 0 1174600 -514.70068 -514.70068 7.0299264e-07 3.3434099e-06 1.8074087e-06 -3.0418407e-06 -514.70068 0 1174700 -514.70068 -514.70068 1.2404452e-08 9.7318634e-08 -4.6642103e-08 -1.3463175e-08 -514.70068 0 1174714 -514.70068 -514.70068 -2.0245204e-09 -4.0871662e-09 -4.6036355e-10 -1.5260316e-09 -514.70068 0 Loop time of 2.06156 on 1 procs for 994 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 = -514.697516992 -514.700676549 -514.700676549 Force two-norm initial, final = 1.03627 9.10698e-12 Force max component initial, final = 0.969613 3.22835e-12 Final line search alpha, max atom move = 1 3.22835e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7732 | 1.7732 | 1.7732 | 0.0 | 86.01 Neigh | 0.088918 | 0.088918 | 0.088918 | 0.0 | 4.31 Comm | 0.05657 | 0.05657 | 0.05657 | 0.0 | 2.74 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.05 Other | | 0.1416 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 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 : 1174714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174714 -514.63807 -514.63807 323.69676 -19.762061 -140.24244 1131.0948 -514.63807 0 1174800 -514.64055 -514.64055 14.063938 31.344935 4.5805355 6.2663423 -514.64055 0 1174900 -514.64058 -514.64058 -0.9714789 -0.52882437 -0.62345232 -1.76216 -514.64058 0 1175000 -514.64058 -514.64058 0.22391079 0.39798936 0.2812214 -0.0074784059 -514.64058 0 1175100 -514.64058 -514.64058 0.014457235 0.0084176707 -0.029441356 0.064395388 -514.64058 0 1175200 -514.64058 -514.64058 0.013212977 -0.0064353619 0.062029891 -0.015955598 -514.64058 0 1175300 -514.64058 -514.64058 0.00060820077 0.0009047634 0.0002984553 0.0006213836 -514.64058 0 1175399 -514.64058 -514.64058 -2.0660797e-05 8.2017928e-05 -0.0001481111 4.1107819e-06 -514.64058 0 Loop time of 1.53752 on 1 procs for 685 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 = -514.638067718 -514.640580926 -514.640580926 Force two-norm initial, final = 0.93796 1.35273e-07 Force max component initial, final = 0.89338 1.17017e-07 Final line search alpha, max atom move = 1 1.17017e-07 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.269 | 1.269 | 1.269 | 0.0 | 82.54 Neigh | 0.049071 | 0.049071 | 0.049071 | 0.0 | 3.19 Comm | 0.08047 | 0.08047 | 0.08047 | 0.0 | 5.23 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.05 Other | | 0.1382 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 1175399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175399 -514.6056 -514.6056 283.65982 104.62736 -110.84775 857.19985 -514.6056 0 1175400 -514.60569 -514.60569 -211.24369 -209.55207 -303.29166 -120.88733 -514.60569 0 1175500 -514.60711 -514.60711 -3.7524039 3.9563266 -3.900896 -11.312642 -514.60711 0 1175600 -514.60713 -514.60713 0.26111622 1.6857768 -1.6769494 0.77452133 -514.60713 0 1175700 -514.60713 -514.60713 0.15894508 0.10978157 -0.15077584 0.51782952 -514.60713 0 1175800 -514.60713 -514.60713 -0.01222205 -0.07297044 -0.11496455 0.15126884 -514.60713 0 1175900 -514.60713 -514.60713 0.010134125 0.013363776 0.014042046 0.0029965549 -514.60713 0 1176000 -514.60713 -514.60713 -3.9106625e-05 -8.5378945e-05 -6.4732403e-05 3.2791473e-05 -514.60713 0 1176100 -514.60713 -514.60713 2.7898432e-07 7.380689e-07 1.2724875e-06 -1.1736034e-06 -514.60713 0 1176200 -514.60713 -514.60713 -2.7223279e-08 1.4160807e-07 -3.8273141e-08 -1.8500477e-07 -514.60713 0 1176220 -514.60713 -514.60713 -1.4053164e-07 -2.6575886e-07 4.0265808e-09 -1.5986264e-07 -514.60713 0 Loop time of 1.87167 on 1 procs for 821 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 = -514.605600789 -514.607127372 -514.607127372 Force two-norm initial, final = 0.715432 2.46012e-10 Force max component initial, final = 0.677184 2.09973e-10 Final line search alpha, max atom move = 1 2.09973e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5834 | 1.5834 | 1.5834 | 0.0 | 84.60 Neigh | 0.054111 | 0.054111 | 0.054111 | 0.0 | 2.89 Comm | 0.051002 | 0.051002 | 0.051002 | 0.0 | 2.72 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.05 Other | | 0.1821 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 1176220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176220 -514.59653 -514.59653 136.32448 57.676611 -44.510434 395.80725 -514.59653 0 1176300 -514.59702 -514.59702 -5.9074611 -7.2448044 -1.5197964 -8.9577827 -514.59702 0 1176400 -514.59703 -514.59703 -4.1640208 -8.7497785 -0.93633352 -2.8059504 -514.59703 0 1176500 -514.59703 -514.59703 -0.30158528 -0.32121949 -0.15987079 -0.42366555 -514.59703 0 1176600 -514.59703 -514.59703 -0.0070018025 0.0016016104 0.098175368 -0.12078239 -514.59703 0 1176633 -514.59703 -514.59703 -0.0011040122 0.098934725 -0.046614422 -0.055632339 -514.59703 0 Loop time of 0.821443 on 1 procs for 413 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 = -514.596528198 -514.597031293 -514.597031293 Force two-norm initial, final = 0.335961 9.87739e-05 Force max component initial, final = 0.312741 7.81763e-05 Final line search alpha, max atom move = 1 7.81763e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66607 | 0.66607 | 0.66607 | 0.0 | 81.09 Neigh | 0.079602 | 0.079602 | 0.079602 | 0.0 | 9.69 Comm | 0.022926 | 0.022926 | 0.022926 | 0.0 | 2.79 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.05 Other | | 0.05232 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1176633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176633 -514.60583 -514.60583 -41.066309 -59.869645 38.55568 -101.88496 -514.60583 0 1176700 -514.60603 -514.60603 -0.73959349 -18.46553 4.8184714 11.428278 -514.60603 0 1176800 -514.60604 -514.60604 2.9750336 1.8412659 0.90743946 6.1763955 -514.60604 0 1176900 -514.60604 -514.60604 1.4186093 0.54473518 0.49500889 3.2160838 -514.60604 0 1177000 -514.60604 -514.60604 0.038493093 0.11261269 0.12244936 -0.11958277 -514.60604 0 1177100 -514.60604 -514.60604 -0.020245021 -0.01890567 -0.010329986 -0.031499408 -514.60604 0 1177200 -514.60604 -514.60604 -0.00082640067 -0.0012279913 2.6669682e-05 -0.0012778804 -514.60604 0 1177300 -514.60604 -514.60604 -0.00012061202 -0.00016537813 0.00041452602 -0.00061098394 -514.60604 0 1177400 -514.60604 -514.60604 -7.2189006e-07 -6.8481101e-07 -7.3394985e-07 -7.4690931e-07 -514.60604 0 1177477 -514.60604 -514.60604 -1.3721654e-08 -1.4297667e-07 8.6914482e-08 1.4897228e-08 -514.60604 0 Loop time of 1.81787 on 1 procs for 844 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 = -514.605828085 -514.606041421 -514.606041421 Force two-norm initial, final = 0.124337 1.33122e-10 Force max component initial, final = 0.0805094 1.12981e-10 Final line search alpha, max atom move = 1 1.12981e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6085 | 1.6085 | 1.6085 | 0.0 | 88.48 Neigh | 0.034556 | 0.034556 | 0.034556 | 0.0 | 1.90 Comm | 0.058207 | 0.058207 | 0.058207 | 0.0 | 3.20 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.05 Other | | 0.1156 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 1177477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177477 -514.63503 -514.63503 -173.85125 -112.3342 112.83591 -522.05547 -514.63503 0 1177500 -514.63579 -514.63579 -5.9660711 55.216931 -102.45135 29.336209 -514.63579 0 1177600 -514.63584 -514.63584 7.3665883 3.6797008 10.523879 7.8961855 -514.63584 0 1177700 -514.63584 -514.63584 1.6594905 0.27044213 2.8283581 1.8796712 -514.63584 0 1177800 -514.63584 -514.63584 0.00037526835 0.010792658 -0.043206148 0.033539295 -514.63584 0 1177852 -514.63584 -514.63584 -0.0085572936 -0.0078528067 -0.010657476 -0.0071615978 -514.63584 0 Loop time of 0.792634 on 1 procs for 375 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 = -514.635029916 -514.635844875 -514.635844875 Force two-norm initial, final = 0.458672 1.19117e-05 Force max component initial, final = 0.412518 8.41983e-06 Final line search alpha, max atom move = 1 8.41983e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65939 | 0.65939 | 0.65939 | 0.0 | 83.19 Neigh | 0.049776 | 0.049776 | 0.049776 | 0.0 | 6.28 Comm | 0.034148 | 0.034148 | 0.034148 | 0.0 | 4.31 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.05 Other | | 0.04887 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20290 ave 20290 max 20290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20290 Ave neighs/atom = 174.914 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 : 1177852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177852 -514.68796 -514.68796 -202.26104 -0.57973527 158.14197 -764.34535 -514.68796 0 1177900 -514.68952 -514.68952 0.053390038 6.0755223 -0.57331789 -5.3420343 -514.68952 0 1178000 -514.68954 -514.68954 -2.0977335 -0.80261838 -5.1795822 -0.31099995 -514.68954 0 1178100 -514.68954 -514.68954 -0.67977327 -1.2692493 0.088545059 -0.85861555 -514.68954 0 1178200 -514.68954 -514.68954 0.68195565 0.22451409 0.34087786 1.480475 -514.68954 0 1178300 -514.68954 -514.68954 0.0068549711 0.011137479 0.0026829684 0.006744466 -514.68954 0 1178400 -514.68954 -514.68954 4.5620274e-06 5.817288e-06 7.8520745e-06 1.6719657e-08 -514.68954 0 1178498 -514.68954 -514.68954 1.2009273e-08 2.6054779e-08 2.5991395e-09 7.3739017e-09 -514.68954 0 Loop time of 1.17252 on 1 procs for 646 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 = -514.687961767 -514.689538974 -514.689538974 Force two-norm initial, final = 0.654577 3.06277e-11 Force max component initial, final = 0.603906 2.05841e-11 Final line search alpha, max atom move = 1 2.05841e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96782 | 0.96782 | 0.96782 | 0.0 | 82.54 Neigh | 0.070418 | 0.070418 | 0.070418 | 0.0 | 6.01 Comm | 0.04463 | 0.04463 | 0.04463 | 0.0 | 3.81 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.05 Other | | 0.0889 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20294 ave 20294 max 20294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20294 Ave neighs/atom = 174.948 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 : 1178498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178498 -514.76374 -514.76374 -183.1169 174.56166 160.37378 -884.28615 -514.76374 0 1178500 -514.76391 -514.76391 -176.44655 -257.26788 -247.92171 -24.150077 -514.76391 0 1178600 -514.76588 -514.76588 10.268702 11.096057 11.090211 8.6198385 -514.76588 0 1178700 -514.7659 -514.7659 -5.2897402 -8.7106691 -3.3274923 -3.8310592 -514.7659 0 1178800 -514.7659 -514.7659 0.30936438 -0.075085152 0.072746498 0.93043178 -514.7659 0 1178900 -514.7659 -514.7659 0.0034420001 -0.09977051 0.071818747 0.038277763 -514.7659 0 1179000 -514.7659 -514.7659 0.0051755471 0.0038273589 0.0048145454 0.0068847371 -514.7659 0 1179100 -514.7659 -514.7659 0.00016682129 0.0005180064 0.00053635668 -0.00055389921 -514.7659 0 1179200 -514.7659 -514.7659 -9.7914059e-06 -3.6482587e-05 1.9936885e-05 -1.2828516e-05 -514.7659 0 1179219 -514.7659 -514.7659 1.4039584e-07 5.3190987e-07 4.9879406e-08 -1.6060175e-07 -514.7659 0 Loop time of 1.70233 on 1 procs for 721 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 = -514.763735564 -514.765903563 -514.765903563 Force two-norm initial, final = 0.768948 6.59434e-09 Force max component initial, final = 0.698587 1.62585e-09 Final line search alpha, max atom move = 1 1.62585e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2905 | 1.2905 | 1.2905 | 0.0 | 75.81 Neigh | 0.20773 | 0.20773 | 0.20773 | 0.0 | 12.20 Comm | 0.039404 | 0.039404 | 0.039404 | 0.0 | 2.31 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.05 Other | | 0.1637 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20306 ave 20306 max 20306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20306 Ave neighs/atom = 175.052 Neighbor list builds = 166 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179219 -514.85746 -514.85746 -217.12185 253.67065 106.14475 -1011.1809 -514.85746 0 1179300 -514.8603 -514.8603 51.102294 50.284564 61.747425 41.274894 -514.8603 0 1179400 -514.86035 -514.86035 -1.0147766 -4.8022449 -4.8669175 6.6248327 -514.86035 0 1179500 -514.86036 -514.86036 -4.3578391 -2.7215828 -2.8921142 -7.4598202 -514.86036 0 1179600 -514.86037 -514.86037 2.5802944 0.85273469 3.304591 3.5835576 -514.86037 0 1179700 -514.86037 -514.86037 -0.43304418 -0.86636103 -0.055115769 -0.37765572 -514.86037 0 1179800 -514.86037 -514.86037 0.020904056 -0.20013244 -0.056673257 0.31951787 -514.86037 0 1179900 -514.86037 -514.86037 0.014965484 0.031306253 -0.047124096 0.060714295 -514.86037 0 1180000 -514.86037 -514.86037 -0.0017861868 -0.00016222985 -0.0035691352 -0.0016271955 -514.86037 0 1180100 -514.86037 -514.86037 -7.336562e-05 -0.00017415364 3.3183032e-05 -7.9126253e-05 -514.86037 0 1180200 -514.86037 -514.86037 -2.917045e-06 -2.9219799e-06 -2.479822e-06 -3.3493333e-06 -514.86037 0 1180260 -514.86037 -514.86037 2.2923574e-07 1.7328975e-07 2.4055663e-07 2.7386083e-07 -514.86037 0 Loop time of 2.55407 on 1 procs for 1041 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 = -514.857457534 -514.860366386 -514.860366386 Force two-norm initial, final = 0.881459 3.25588e-10 Force max component initial, final = 0.798753 2.16353e-10 Final line search alpha, max atom move = 1 2.16353e-10 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0676 | 2.0676 | 2.0676 | 0.0 | 80.95 Neigh | 0.20538 | 0.20538 | 0.20538 | 0.0 | 8.04 Comm | 0.06914 | 0.06914 | 0.06914 | 0.0 | 2.71 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0011945 | 0.0011945 | 0.0011945 | 0.0 | 0.05 Other | | 0.2106 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 Neighbor list builds = 236 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180260 -514.96419 -514.96419 -261.45167 324.92944 40.233437 -1149.5179 -514.96419 0 1180300 -514.96778 -514.96778 31.347995 53.066403 17.233361 23.744222 -514.96778 0 1180400 -514.96791 -514.96791 -6.6208577 -4.9790876 -13.31498 -1.5685057 -514.96791 0 1180500 -514.96791 -514.96791 -0.077443514 -0.18199925 0.0043298826 -0.05466117 -514.96791 0 1180600 -514.96791 -514.96791 -0.0070100127 -0.023736008 0.0017610603 0.00094490949 -514.96791 0 1180680 -514.96791 -514.96791 -4.7525638e-06 -4.5705243e-06 -4.8650431e-06 -4.8221241e-06 -514.96791 0 Loop time of 1.14524 on 1 procs for 420 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 = -514.96418885 -514.967908919 -514.967908919 Force two-norm initial, final = 1.00309 1.38856e-08 Force max component initial, final = 0.907928 3.84204e-09 Final line search alpha, max atom move = 1 3.84204e-09 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97716 | 0.97716 | 0.97716 | 0.0 | 85.32 Neigh | 0.068217 | 0.068217 | 0.068217 | 0.0 | 5.96 Comm | 0.033173 | 0.033173 | 0.033173 | 0.0 | 2.90 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.05 Other | | 0.066 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 1180680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180680 -515.07783 -515.07783 -240.81502 500.96381 14.312365 -1237.7212 -515.07783 0 1180700 -515.0817 -515.0817 16.040977 -32.757357 -7.7718347 88.652122 -515.0817 0 1180800 -515.08204 -515.08204 5.3639264 13.162733 1.0703591 1.8586873 -515.08204 0 1180900 -515.08204 -515.08204 0.73652312 1.5174865 -0.084956572 0.77703945 -515.08204 0 1181000 -515.08204 -515.08204 0.07538295 0.55523792 -0.38035027 0.051261202 -515.08204 0 1181100 -515.08204 -515.08204 -0.0061816073 -0.010474246 0.00041620462 -0.0084867805 -515.08204 0 1181200 -515.08204 -515.08204 -0.0016746689 -0.0014942662 -0.0021514602 -0.0013782802 -515.08204 0 1181300 -515.08204 -515.08204 -9.592975e-08 7.2355339e-07 -2.243613e-06 1.2322704e-06 -515.08204 0 1181360 -515.08204 -515.08204 -1.5857232e-08 8.8906942e-08 1.4490507e-07 -2.8138371e-07 -515.08204 0 Loop time of 1.54602 on 1 procs for 680 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 = -515.077830195 -515.082043939 -515.082043939 Force two-norm initial, final = 1.11224 1.00348e-09 Force max component initial, final = 0.977469 2.88416e-10 Final line search alpha, max atom move = 1 2.88416e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3429 | 1.3429 | 1.3429 | 0.0 | 86.86 Neigh | 0.046293 | 0.046293 | 0.046293 | 0.0 | 2.99 Comm | 0.038695 | 0.038695 | 0.038695 | 0.0 | 2.50 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.05 Other | | 0.1172 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1181360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181360 -515.18959 -515.18959 -192.33644 656.92434 25.776124 -1259.7098 -515.18959 0 1181400 -515.19369 -515.19369 14.73944 -43.435093 39.073935 48.579479 -515.19369 0 1181500 -515.19391 -515.19391 1.775772 2.8812798 0.41099848 2.0350378 -515.19391 0 1181600 -515.19391 -515.19391 0.17202014 0.015636418 0.021335999 0.47908801 -515.19391 0 1181700 -515.19391 -515.19391 0.2548811 0.30326935 0.24485513 0.21651882 -515.19391 0 1181800 -515.19391 -515.19391 0.0031286634 0.0026691274 0.0054171687 0.0012996942 -515.19391 0 1181900 -515.19391 -515.19391 -2.0386596e-06 -3.2779399e-05 6.9028961e-05 -4.2365541e-05 -515.19391 0 1181974 -515.19391 -515.19391 -2.2392021e-07 3.3442656e-07 1.5425535e-07 -1.1604425e-06 -515.19391 0 Loop time of 1.36016 on 1 procs for 614 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 = -515.189594405 -515.193910388 -515.193910388 Force two-norm initial, final = 1.17464 1.17227e-09 Force max component initial, final = 0.994727 9.16572e-10 Final line search alpha, max atom move = 1 9.16572e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0952 | 1.0952 | 1.0952 | 0.0 | 80.52 Neigh | 0.053554 | 0.053554 | 0.053554 | 0.0 | 3.94 Comm | 0.048881 | 0.048881 | 0.048881 | 0.0 | 3.59 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.05 Other | | 0.1618 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 1181974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181974 -515.28893 -515.28893 -190.58411 644.75694 26.282836 -1242.7921 -515.28893 0 1182000 -515.29276 -515.29276 81.393521 26.091436 199.1838 18.905332 -515.29276 0 1182100 -515.29309 -515.29309 -40.612151 -37.861207 -42.300884 -41.674363 -515.29309 0 1182200 -515.29313 -515.29313 -21.791851 -8.1927567 -8.4024716 -48.780324 -515.29313 0 1182300 -515.29315 -515.29315 8.0466256 7.6914767 7.6527058 8.7956943 -515.29315 0 1182400 -515.29315 -515.29315 0.034396039 0.44703568 -0.1457436 -0.19810396 -515.29315 0 1182500 -515.29315 -515.29315 0.24370829 0.1834429 0.41278797 0.13489398 -515.29315 0 1182600 -515.29315 -515.29315 -0.008474666 0.01732217 -0.14646879 0.10372263 -515.29315 0 1182700 -515.29315 -515.29315 0.0032406593 -0.0011747846 -0.00073635949 0.011633122 -515.29315 0 1182800 -515.29315 -515.29315 4.3086022e-06 1.1145194e-05 -4.5501656e-06 6.3307781e-06 -515.29315 0 1182804 -515.29315 -515.29315 6.4824781e-05 0.00032903997 -0.00024336871 0.00010880308 -515.29315 0 Loop time of 1.61083 on 1 procs for 830 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 = -515.288929706 -515.29315327 -515.29315327 Force two-norm initial, final = 1.15422 3.37759e-07 Force max component initial, final = 0.981293 2.59705e-07 Final line search alpha, max atom move = 1 2.59705e-07 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2156 | 1.2156 | 1.2156 | 0.0 | 75.46 Neigh | 0.21951 | 0.21951 | 0.21951 | 0.0 | 13.63 Comm | 0.04475 | 0.04475 | 0.04475 | 0.0 | 2.78 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.06 Other | | 0.1298 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 234 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182804 -515.36716 -515.36716 -280.95555 425.75017 -27.786713 -1240.8301 -515.36716 0 1182900 -515.3714 -515.3714 -3.6243584 -5.7857803 -2.9891022 -2.0981926 -515.3714 0 1183000 -515.37142 -515.37142 -1.2330971 1.4521593 -0.54611434 -4.6053361 -515.37142 0 1183100 -515.37142 -515.37142 -0.83306701 -1.2283552 -0.8139266 -0.45691926 -515.37142 0 1183200 -515.37142 -515.37142 -0.016921488 -0.051848321 0.018723322 -0.017639465 -515.37142 0 1183300 -515.37142 -515.37142 -0.00027272116 5.9050832e-06 -0.00062561817 -0.0001984504 -515.37142 0 1183400 -515.37142 -515.37142 -2.7820027e-06 -3.4620166e-06 -2.1785273e-06 -2.7054642e-06 -515.37142 0 1183440 -515.37142 -515.37142 -1.3659474e-06 -1.5197929e-06 1.5009466e-06 -4.078996e-06 -515.37142 0 Loop time of 1.16001 on 1 procs for 636 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 = -515.367157002 -515.371417198 -515.371417198 Force two-norm initial, final = 1.08312 4.09573e-09 Force max component initial, final = 0.979665 3.22113e-09 Final line search alpha, max atom move = 1 3.22113e-09 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0406 | 1.0406 | 1.0406 | 0.0 | 89.71 Neigh | 0.031932 | 0.031932 | 0.031932 | 0.0 | 2.75 Comm | 0.02134 | 0.02134 | 0.02134 | 0.0 | 1.84 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.06 Other | | 0.06532 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 1183440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183440 -515.41987 -515.41987 -371.72726 167.67039 -117.76779 -1165.0844 -515.41987 0 1183500 -515.42353 -515.42353 62.44504 -11.562536 43.123686 155.77397 -515.42353 0 1183600 -515.4236 -515.4236 13.909244 14.372189 17.024906 10.330636 -515.4236 0 1183700 -515.4236 -515.4236 -1.0588051 -4.1457132 -0.6514902 1.6207879 -515.4236 0 1183800 -515.42361 -515.42361 -0.0028242494 -0.05169178 0.068041476 -0.024822445 -515.42361 0 1183900 -515.42361 -515.42361 -7.9750926e-05 -0.00014378502 -6.2968603e-05 -3.2499159e-05 -515.42361 0 1184000 -515.42361 -515.42361 -6.4008199e-06 5.6409816e-06 -1.2906137e-05 -1.1937305e-05 -515.42361 0 1184096 -515.42361 -515.42361 -2.2991813e-08 -1.8122348e-08 -4.6427835e-08 -4.4252549e-09 -515.42361 0 Loop time of 1.54055 on 1 procs for 656 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 = -515.41987378 -515.423605063 -515.423605063 Force two-norm initial, final = 0.976729 4.89944e-11 Force max component initial, final = 0.919726 3.66452e-11 Final line search alpha, max atom move = 1 3.66452e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2842 | 1.2842 | 1.2842 | 0.0 | 83.36 Neigh | 0.096306 | 0.096306 | 0.096306 | 0.0 | 6.25 Comm | 0.063318 | 0.063318 | 0.063318 | 0.0 | 4.11 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.05 Other | | 0.09584 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 Neighbor list builds = 114 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 : 1184096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184096 -515.44089 -515.44089 -239.77992 94.003449 -159.43559 -653.90761 -515.44089 0 1184100 -515.44182 -515.44182 -701.23295 -973.06875 -232.24882 -898.38127 -515.44182 0 1184200 -515.44265 -515.44265 -5.8023885 9.6660772 -24.429721 -2.6435216 -515.44265 0 1184300 -515.44266 -515.44266 16.407733 13.975716 23.826797 11.420687 -515.44266 0 1184400 -515.44267 -515.44267 -4.5605738 -3.6969984 -3.0777426 -6.9069803 -515.44267 0 1184500 -515.44267 -515.44267 3.7625652 2.2839352 7.9289453 1.0748151 -515.44267 0 1184600 -515.44267 -515.44267 0.036063927 0.029047743 0.028685833 0.050458205 -515.44267 0 1184700 -515.44267 -515.44267 0.0059354258 0.0043045154 0.010868571 0.0026331907 -515.44267 0 1184800 -515.44267 -515.44267 -6.8093092e-06 -0.0012184372 8.6670902e-06 0.0011893422 -515.44267 0 1184900 -515.44267 -515.44267 4.5900997e-08 4.0421601e-07 2.8734839e-07 -5.5386141e-07 -515.44267 0 1185000 -515.44267 -515.44267 -1.7989137e-09 9.6972571e-10 1.600933e-09 -7.9673999e-09 -515.44267 0 1185003 -515.44267 -515.44267 -8.1808674e-10 -7.7874208e-10 1.1432463e-09 -2.8187644e-09 -515.44267 0 Loop time of 1.82855 on 1 procs for 907 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 = -515.440888761 -515.442668213 -515.442668213 Force two-norm initial, final = 0.569807 4.02078e-12 Force max component initial, final = 0.516091 2.22478e-12 Final line search alpha, max atom move = 1 2.22478e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4243 | 1.4243 | 1.4243 | 0.0 | 77.89 Neigh | 0.18616 | 0.18616 | 0.18616 | 0.0 | 10.18 Comm | 0.064238 | 0.064238 | 0.064238 | 0.0 | 3.51 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.06 Other | | 0.1527 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 Neighbor list builds = 124 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 : 1185003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185003 -515.42145 -515.42145 95.632734 119.09879 -104.69432 272.49374 -515.42145 0 1185100 -515.42283 -515.42283 39.998164 71.926374 64.190211 -16.122093 -515.42283 0 1185200 -515.42285 -515.42285 -0.49904153 0.20592192 -0.81369492 -0.8893516 -515.42285 0 1185300 -515.42285 -515.42285 0.69840169 1.0270764 0.71684265 0.35128598 -515.42285 0 1185400 -515.42285 -515.42285 -0.014837495 0.041655953 -0.10892002 0.022751587 -515.42285 0 1185500 -515.42285 -515.42285 -0.0098122554 -0.0217244 0.00073057985 -0.0084429458 -515.42285 0 1185600 -515.42285 -515.42285 -0.0010253378 0.0017300973 -0.0031510482 -0.0016550626 -515.42285 0 1185700 -515.42285 -515.42285 -2.1963136e-06 8.6227717e-06 -1.5907227e-05 6.955141e-07 -515.42285 0 1185800 -515.42285 -515.42285 -1.0137342e-07 3.7880873e-08 -3.6684587e-07 2.4844744e-08 -515.42285 0 1185842 -515.42285 -515.42285 -4.6861521e-09 4.900897e-09 -1.7889937e-08 -1.0694164e-09 -515.42285 0 Loop time of 1.25729 on 1 procs for 839 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 = -515.421454586 -515.422852141 -515.422852141 Force two-norm initial, final = 0.31828 2.3553e-11 Force max component initial, final = 0.215033 1.41187e-11 Final line search alpha, max atom move = 1 1.41187e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0629 | 1.0629 | 1.0629 | 0.0 | 84.54 Neigh | 0.037586 | 0.037586 | 0.037586 | 0.0 | 2.99 Comm | 0.027492 | 0.027492 | 0.027492 | 0.0 | 2.19 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.07 Other | | 0.1282 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 1185842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185842 -515.36342 -515.36342 357.93157 61.80908 -33.556575 1045.5422 -515.36342 0 1185900 -515.36733 -515.36733 18.105948 58.051102 -8.2869332 4.5536742 -515.36733 0 1186000 -515.36737 -515.36737 1.4510734 2.0846028 2.6166105 -0.34799308 -515.36737 0 1186100 -515.36737 -515.36737 -0.046778508 -0.059865493 0.013421705 -0.093891737 -515.36737 0 1186200 -515.36737 -515.36737 0.00012487793 0.00061777045 0.0033162365 -0.0035593732 -515.36737 0 1186300 -515.36737 -515.36737 1.0947972e-06 -2.0440974e-05 -1.6741131e-05 4.0466497e-05 -515.36737 0 1186368 -515.36737 -515.36737 9.8247435e-08 -1.7966001e-07 -1.5973718e-07 6.341395e-07 -515.36737 0 Loop time of 1.23696 on 1 procs for 526 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 = -515.363422699 -515.367372328 -515.367372328 Force two-norm initial, final = 0.895845 5.68913e-10 Force max component initial, final = 0.825115 5.00417e-10 Final line search alpha, max atom move = 1 5.00417e-10 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0086 | 1.0086 | 1.0086 | 0.0 | 81.54 Neigh | 0.052219 | 0.052219 | 0.052219 | 0.0 | 4.22 Comm | 0.034247 | 0.034247 | 0.034247 | 0.0 | 2.77 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.05 Other | | 0.1412 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1186368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186368 -515.27841 -515.27841 381.24412 -180.20057 -37.293457 1361.2264 -515.27841 0 1186400 -515.28394 -515.28394 -36.70899 -36.503856 -12.105241 -61.517872 -515.28394 0 1186500 -515.28407 -515.28407 -9.8737577 3.4126688 -4.9963296 -28.037612 -515.28407 0 1186600 -515.28408 -515.28408 2.0936392 -5.4034715 5.0581538 6.6262351 -515.28408 0 1186700 -515.28408 -515.28408 0.18350201 -0.45634109 0.056863882 0.94998324 -515.28408 0 1186746 -515.28408 -515.28408 -0.067148993 -0.051178804 -0.059973717 -0.090294459 -515.28408 0 Loop time of 0.928128 on 1 procs for 378 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 = -515.27840981 -515.284080389 -515.284080389 Force two-norm initial, final = 1.16288 0.000163059 Force max component initial, final = 1.07445 7.12621e-05 Final line search alpha, max atom move = 1 7.12621e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74661 | 0.74661 | 0.74661 | 0.0 | 80.44 Neigh | 0.052953 | 0.052953 | 0.052953 | 0.0 | 5.71 Comm | 0.014139 | 0.014139 | 0.014139 | 0.0 | 1.52 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.05 Other | | 0.1139 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1186746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186746 -515.17261 -515.17261 227.10561 -553.0429 -119.34933 1353.709 -515.17261 0 1186800 -515.17785 -515.17785 -76.439701 -53.236746 -70.119534 -105.96282 -515.17785 0 1186900 -515.17796 -515.17796 1.6025281 17.498941 18.390984 -31.08234 -515.17796 0 1187000 -515.17798 -515.17798 5.1393804 5.6076725 5.5301723 4.2802964 -515.17798 0 1187100 -515.17798 -515.17798 -0.97884077 0.41858647 0.3856688 -3.7407776 -515.17798 0 1187200 -515.17799 -515.17799 -0.20141928 0.44525083 -1.3343898 0.28488111 -515.17799 0 1187300 -515.17799 -515.17799 -0.018917385 -0.035960922 -0.01034948 -0.010441753 -515.17799 0 1187400 -515.17799 -515.17799 -0.010200255 -0.015914137 0.00017872437 -0.014865353 -515.17799 0 1187500 -515.17799 -515.17799 -0.00010509157 3.927324e-05 -0.000155067 -0.00019948095 -515.17799 0 1187591 -515.17799 -515.17799 -4.0165474e-09 1.6906199e-10 1.3821261e-08 -2.6039965e-08 -515.17799 0 Loop time of 2.05983 on 1 procs for 845 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 = -515.172613496 -515.17798509 -515.17798509 Force two-norm initial, final = 1.23176 3.21673e-11 Force max component initial, final = 1.06872 2.0553e-11 Final line search alpha, max atom move = 1 2.0553e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5615 | 1.5615 | 1.5615 | 0.0 | 75.81 Neigh | 0.27138 | 0.27138 | 0.27138 | 0.0 | 13.18 Comm | 0.034402 | 0.034402 | 0.034402 | 0.0 | 1.67 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.04 Other | | 0.1915 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 266 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187591 -515.05074 -515.05074 109.2557 -809.27577 -181.26467 1318.3075 -515.05074 0 1187600 -515.05522 -515.05522 -129.44463 -79.967401 -16.071269 -292.29523 -515.05522 0 1187700 -515.05568 -515.05568 -14.951948 2.9315927 2.8521525 -50.639588 -515.05568 0 1187800 -515.05572 -515.05572 -12.803632 -1.1144339 -0.72658611 -36.569877 -515.05572 0 1187900 -515.05573 -515.05573 -5.652236 -1.1366361 -1.3973212 -14.422751 -515.05573 0 1188000 -515.05573 -515.05573 0.026848485 0.11804686 0.13253741 -0.17003881 -515.05573 0 1188100 -515.05573 -515.05573 0.0077008505 0.0080425527 0.014664266 0.00039573229 -515.05573 0 1188200 -515.05573 -515.05573 0.01348053 0.0025570614 0.017218573 0.020665955 -515.05573 0 1188300 -515.05573 -515.05573 8.1043196e-06 0.00014448668 7.6338304e-05 -0.00019651203 -515.05573 0 1188400 -515.05573 -515.05573 -6.7964718e-08 -1.8023741e-06 2.2050865e-06 -6.0660663e-07 -515.05573 0 1188468 -515.05573 -515.05573 3.0242555e-10 -1.1363581e-08 1.8197383e-10 1.2088884e-08 -515.05573 0 Loop time of 2.12252 on 1 procs for 877 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.050738603 -515.055731015 -515.055731015 Force two-norm initial, final = 1.2963 2.317e-11 Force max component initial, final = 1.04087 9.54197e-12 Final line search alpha, max atom move = 1 9.54197e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4012 | 1.4012 | 1.4012 | 0.0 | 66.01 Neigh | 0.44431 | 0.44431 | 0.44431 | 0.0 | 20.93 Comm | 0.096164 | 0.096164 | 0.096164 | 0.0 | 4.53 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.04 Other | | 0.1798 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 434 Dangerous builds = 383 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188468 -514.92209 -514.92209 112.66913 -788.87143 -195.0035 1321.8823 -514.92209 0 1188500 -514.92683 -514.92683 -10.607884 -14.680521 -10.749284 -6.3938476 -514.92683 0 1188600 -514.92697 -514.92697 0.16905869 -1.9876312 -2.0491756 4.5439829 -514.92697 0 1188698 -514.92697 -514.92697 -0.0052517418 -0.0039205169 -0.02119958 0.0093648715 -514.92697 0 Loop time of 0.526204 on 1 procs for 230 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 = -514.922088737 -514.926974378 -514.926974378 Force two-norm initial, final = 1.29182 7.2112e-05 Force max component initial, final = 1.04374 1.70045e-05 Final line search alpha, max atom move = 1 1.70045e-05 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39978 | 0.39978 | 0.39978 | 0.0 | 75.97 Neigh | 0.078357 | 0.078357 | 0.078357 | 0.0 | 14.89 Comm | 0.0084445 | 0.0084445 | 0.0084445 | 0.0 | 1.60 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.01 Modify | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.04 Other | | 0.03936 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 1188698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188698 -514.79713 -514.79713 196.90436 -570.81779 -183.99682 1345.5277 -514.79713 0 1188700 -514.79758 -514.79758 277.9224 452.74541 380.98907 0.032704639 -514.79758 0 1188800 -514.80182 -514.80182 -1.7355322 10.352508 6.9489667 -22.508072 -514.80182 0 1188900 -514.80188 -514.80188 14.430636 -3.0832363 0.81664245 45.558502 -514.80188 0 1189000 -514.80188 -514.80188 -1.9259663 -0.78324997 -0.93561337 -4.0590355 -514.80188 0 1189100 -514.80188 -514.80188 -0.14420281 -0.74312568 0.27197107 0.038546177 -514.80188 0 1189200 -514.80188 -514.80188 -0.01519371 -0.0043617174 -0.025477761 -0.015741651 -514.80188 0 1189300 -514.80188 -514.80188 -0.00030681153 -0.00039523159 -0.00030524992 -0.00021995308 -514.80188 0 1189400 -514.80188 -514.80188 -2.4924132e-06 -2.4487236e-06 -2.4101873e-06 -2.6183287e-06 -514.80188 0 1189481 -514.80188 -514.80188 4.6135038e-08 1.4109005e-07 -8.2085957e-09 5.5236615e-09 -514.80188 0 Loop time of 1.35379 on 1 procs for 783 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 = -514.797127746 -514.801881781 -514.801881781 Force two-norm initial, final = 1.23107 1.14833e-10 Force max component initial, final = 1.06246 1.11443e-10 Final line search alpha, max atom move = 1 1.11443e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0076 | 1.0076 | 1.0076 | 0.0 | 74.43 Neigh | 0.22799 | 0.22799 | 0.22799 | 0.0 | 16.84 Comm | 0.029234 | 0.029234 | 0.029234 | 0.0 | 2.16 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.06 Other | | 0.08802 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 Neighbor list builds = 235 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189481 -514.68463 -514.68463 254.4597 -354.51901 -191.21528 1309.1134 -514.68463 0 1189500 -514.68853 -514.68853 -98.200451 -120.07273 -25.994257 -148.53437 -514.68853 0 1189600 -514.68889 -514.68889 1.4910118 -0.46612667 2.5284615 2.4107005 -514.68889 0 1189700 -514.6889 -514.6889 -1.5630056 1.0722882 -1.543531 -4.217774 -514.6889 0 1189800 -514.6889 -514.6889 0.12040973 -1.0510737 0.52727663 0.88502623 -514.6889 0 1189900 -514.6889 -514.6889 -0.026484412 0.074459214 -0.27907955 0.1251671 -514.6889 0 1190000 -514.6889 -514.6889 0.00050548877 0.00048631031 -0.0010902122 0.0021203683 -514.6889 0 1190078 -514.6889 -514.6889 8.867702e-07 -1.5755433e-05 1.6966803e-05 1.4489399e-06 -514.6889 0 Loop time of 1.26787 on 1 procs for 597 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 = -514.684634526 -514.688895836 -514.688895836 Force two-norm initial, final = 1.14518 2.69463e-08 Force max component initial, final = 1.03382 1.34015e-08 Final line search alpha, max atom move = 1 1.34015e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0992 | 1.0992 | 1.0992 | 0.0 | 86.69 Neigh | 0.067535 | 0.067535 | 0.067535 | 0.0 | 5.33 Comm | 0.030853 | 0.030853 | 0.030853 | 0.0 | 2.43 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.05 Other | | 0.0696 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 1190078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190078 -514.77934 -514.77934 -270.17002 88.111725 282.47489 -1181.0967 -514.77934 0 1190100 -514.78243 -514.78243 -60.570315 -118.16663 43.70908 -107.2534 -514.78243 0 1190200 -514.78268 -514.78268 10.15527 6.1500461 33.806716 -9.4909517 -514.78268 0 1190300 -514.78269 -514.78269 -8.1281367 -7.3493038 -9.1351639 -7.8999423 -514.78269 0 1190400 -514.78269 -514.78269 -2.4136957 -0.51244586 0.15240731 -6.8810486 -514.78269 0 1190500 -514.78269 -514.78269 1.3599628 1.0397127 1.6317357 1.4084399 -514.78269 0 1190600 -514.78269 -514.78269 0.00045365179 0.0012283158 0.0002660845 -0.00013344492 -514.78269 0 1190700 -514.78269 -514.78269 0.0012933307 0.00090320365 0.0013199633 0.0016568252 -514.78269 0 1190800 -514.78269 -514.78269 8.7140635e-09 -4.3437907e-06 4.6226466e-06 -2.5271368e-07 -514.78269 0 1190900 -514.78269 -514.78269 1.2095755e-09 1.082466e-09 3.7906366e-09 -1.2443761e-09 -514.78269 0 1190911 -514.78269 -514.78269 -4.3250932e-09 -1.5985813e-08 -5.262125e-09 8.2726586e-09 -514.78269 0 Loop time of 1.75652 on 1 procs for 833 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 = -514.779339901 -514.782694815 -514.782694815 Force two-norm initial, final = 1.00996 1.78649e-11 Force max component initial, final = 0.932872 1.2624e-11 Final line search alpha, max atom move = 1 1.2624e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.516 | 1.516 | 1.516 | 0.0 | 86.31 Neigh | 0.079292 | 0.079292 | 0.079292 | 0.0 | 4.51 Comm | 0.025622 | 0.025622 | 0.025622 | 0.0 | 1.46 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.05 Other | | 0.1346 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 Neighbor list builds = 100 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 : 1190911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190911 -514.68505 -514.68505 286.41518 -252.63604 -148.18776 1260.0693 -514.68505 0 1191000 -514.68852 -514.68852 72.977379 108.12678 201.71517 -90.909814 -514.68852 0 1191100 -514.68856 -514.68856 -9.8599533 -13.883883 -8.6105535 -7.0854234 -514.68856 0 1191200 -514.68856 -514.68856 0.0034526827 0.019301837 0.02946417 -0.03840796 -514.68856 0 1191300 -514.68856 -514.68856 9.2040745e-05 7.7850164e-05 9.7188333e-05 0.00010108374 -514.68856 0 1191400 -514.68856 -514.68856 4.2989193e-08 -8.7362426e-08 1.8309047e-07 3.3239533e-08 -514.68856 0 1191402 -514.68856 -514.68856 1.6174284e-08 3.0601563e-08 -4.9091145e-09 2.2830404e-08 -514.68856 0 Loop time of 1.01957 on 1 procs for 491 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 = -514.685048368 -514.688562157 -514.688562157 Force two-norm initial, final = 1.07392 5.56749e-11 Force max component initial, final = 0.995076 2.41717e-11 Final line search alpha, max atom move = 1 2.41717e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80925 | 0.80925 | 0.80925 | 0.0 | 79.37 Neigh | 0.12448 | 0.12448 | 0.12448 | 0.0 | 12.21 Comm | 0.014936 | 0.014936 | 0.014936 | 0.0 | 1.46 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.04 Other | | 0.07033 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 1191402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191402 -514.61484 -514.61484 294.57908 -116.82483 -177.91425 1178.4763 -514.61484 0 1191500 -514.61767 -514.61767 2.7097899 2.106972 9.2097476 -3.1873501 -514.61767 0 1191600 -514.61768 -514.61768 -3.1312938 -3.0614387 -4.9043929 -1.4280497 -514.61768 0 1191700 -514.61768 -514.61768 -0.56830625 -1.8626736 -1.3518655 1.5096203 -514.61768 0 1191800 -514.61768 -514.61768 -0.18928858 -0.092597668 -0.21566186 -0.25960622 -514.61768 0 1191900 -514.61768 -514.61768 -0.036385737 -0.022171024 -0.047937144 -0.039049044 -514.61768 0 1192000 -514.61768 -514.61768 -0.040590336 0.0085787467 -0.098089049 -0.032260706 -514.61768 0 1192100 -514.61768 -514.61768 -0.013160476 0.0033800586 -0.029220964 -0.013640521 -514.61768 0 1192200 -514.61768 -514.61768 -3.2185893e-06 -1.7903588e-06 -9.9481789e-06 2.0827698e-06 -514.61768 0 1192300 -514.61768 -514.61768 -1.6877426e-08 -3.3402072e-07 4.2766946e-08 2.4062149e-07 -514.61768 0 1192308 -514.61768 -514.61768 1.6194031e-08 1.9697277e-08 1.9770473e-08 9.1143435e-09 -514.61768 0 Loop time of 1.89417 on 1 procs for 906 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 = -514.614839578 -514.617676704 -514.617676704 Force two-norm initial, final = 0.987637 3.03047e-11 Force max component initial, final = 0.930802 1.56197e-11 Final line search alpha, max atom move = 1 1.56197e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6078 | 1.6078 | 1.6078 | 0.0 | 84.88 Neigh | 0.03444 | 0.03444 | 0.03444 | 0.0 | 1.82 Comm | 0.05772 | 0.05772 | 0.05772 | 0.0 | 3.05 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.05 Other | | 0.1931 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20210 ave 20210 max 20210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20210 Ave neighs/atom = 174.224 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 : 1192308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192308 -514.57173 -514.57173 291.7788 45.530869 -156.50857 986.31409 -514.57173 0 1192400 -514.57366 -514.57366 -10.691341 -8.0764894 -14.314538 -9.6829956 -514.57366 0 1192500 -514.57367 -514.57367 -1.3796497 -4.8754922 -1.2905913 2.0271345 -514.57367 0 1192600 -514.57367 -514.57367 -0.78717889 -1.6245106 -0.66601423 -0.071011818 -514.57367 0 1192700 -514.57367 -514.57367 -0.22028847 -0.29424233 -0.14053037 -0.22609269 -514.57367 0 1192800 -514.57367 -514.57367 0.060499678 0.025232462 0.06066223 0.095604344 -514.57367 0 1192833 -514.57367 -514.57367 -0.016230215 -0.034525083 0.010624239 -0.024789801 -514.57367 0 Loop time of 1.10918 on 1 procs for 525 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 = -514.571733417 -514.573666736 -514.573666736 Force two-norm initial, final = 0.821359 4.08169e-05 Force max component initial, final = 0.779172 2.72781e-05 Final line search alpha, max atom move = 1 2.72781e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94089 | 0.94089 | 0.94089 | 0.0 | 84.83 Neigh | 0.060494 | 0.060494 | 0.060494 | 0.0 | 5.45 Comm | 0.031786 | 0.031786 | 0.031786 | 0.0 | 2.87 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.05 Other | | 0.07541 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1192833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192833 -514.55378 -514.55378 182.6624 63.611453 -97.435967 581.81171 -514.55378 0 1192900 -514.5546 -514.5546 -56.865242 -90.0357 -18.779439 -61.780588 -514.5546 0 1193000 -514.55462 -514.55462 -0.80794536 -1.0002907 -0.45618651 -0.9673589 -514.55462 0 1193100 -514.55462 -514.55462 0.37841447 0.85613429 -0.54036941 0.81947854 -514.55462 0 1193200 -514.55462 -514.55462 0.095325438 -0.027151205 0.073829198 0.23929832 -514.55462 0 1193300 -514.55462 -514.55462 0.0021130599 0.0027389954 0.0015964131 0.0020037712 -514.55462 0 1193400 -514.55462 -514.55462 4.8703461e-06 -4.9634867e-06 1.5237763e-05 4.3367616e-06 -514.55462 0 1193432 -514.55462 -514.55462 5.0366274e-06 9.7206749e-06 9.9443008e-07 4.3947773e-06 -514.55462 0 Loop time of 1.22574 on 1 procs for 599 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 = -514.553775858 -514.554623167 -514.554623167 Force two-norm initial, final = 0.490655 1.01583e-08 Force max component initial, final = 0.459708 7.68122e-09 Final line search alpha, max atom move = 1 7.68122e-09 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0826 | 1.0826 | 1.0826 | 0.0 | 88.32 Neigh | 0.029813 | 0.029813 | 0.029813 | 0.0 | 2.43 Comm | 0.017898 | 0.017898 | 0.017898 | 0.0 | 1.46 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.05 Other | | 0.09473 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 1193432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193432 -514.55497 -514.55497 31.180903 -10.206793 -1.8463438 105.59585 -514.55497 0 1193500 -514.55513 -514.55513 -2.6397352 9.9419571 0.21296085 -18.074123 -514.55513 0 1193600 -514.55514 -514.55514 -2.8505667 -3.4614511 -2.2884985 -2.8017504 -514.55514 0 1193700 -514.55514 -514.55514 -0.36305179 -1.1831751 1.4933824 -1.3993627 -514.55514 0 1193800 -514.55515 -514.55515 0.037578961 -0.11848163 0.32834959 -0.097131073 -514.55515 0 1193900 -514.55515 -514.55515 -0.018909518 -0.032304341 -0.006768269 -0.017655945 -514.55515 0 1194000 -514.55515 -514.55515 -0.028698817 0.024092375 -0.11298256 0.002793731 -514.55515 0 1194055 -514.55515 -514.55515 0.014234367 -0.0029280063 0.0068788092 0.038752299 -514.55515 0 Loop time of 1.28064 on 1 procs for 623 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 = -514.554968735 -514.55514517 -514.55514517 Force two-norm initial, final = 0.104805 3.64859e-05 Force max component initial, final = 0.0834441 3.06226e-05 Final line search alpha, max atom move = 1 3.06226e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1479 | 1.1479 | 1.1479 | 0.0 | 89.63 Neigh | 0.013775 | 0.013775 | 0.013775 | 0.0 | 1.08 Comm | 0.018362 | 0.018362 | 0.018362 | 0.0 | 1.43 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.05 Other | | 0.09982 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1194055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194055 -514.57384 -514.57384 -100.60815 -67.218185 96.856656 -331.46291 -514.57384 0 1194100 -514.57426 -514.57426 10.75831 7.1587694 18.508706 6.6074541 -514.57426 0 1194200 -514.57427 -514.57427 -2.2172607 -6.9658213 -7.0796033 7.3936426 -514.57427 0 1194300 -514.57428 -514.57428 -11.627599 -13.915302 -12.848165 -8.1193307 -514.57428 0 1194400 -514.57428 -514.57428 -1.3195164 1.0196898 0.60379051 -5.5820296 -514.57428 0 1194500 -514.57428 -514.57428 0.026914767 0.0007836663 0.010095046 0.069865589 -514.57428 0 1194600 -514.57428 -514.57428 -0.06078281 0.026599107 -0.15604293 -0.052904603 -514.57428 0 1194656 -514.57428 -514.57428 -0.0041105288 -0.0066805301 -0.00099000651 -0.0046610499 -514.57428 0 Loop time of 1.33627 on 1 procs for 601 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 = -514.57383951 -514.57427972 -514.57427972 Force two-norm initial, final = 0.299858 7.05212e-06 Force max component initial, final = 0.261934 5.27909e-06 Final line search alpha, max atom move = 1 5.27909e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0787 | 1.0787 | 1.0787 | 0.0 | 80.73 Neigh | 0.1071 | 0.1071 | 0.1071 | 0.0 | 8.01 Comm | 0.031877 | 0.031877 | 0.031877 | 0.0 | 2.39 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.05 Other | | 0.1178 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 Neighbor list builds = 128 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 : 1194656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194656 -514.61503 -514.61503 -180.7503 -33.946227 164.45867 -672.76335 -514.61503 0 1194700 -514.61622 -514.61622 10.987834 7.1597209 -8.7329337 34.536716 -514.61622 0 1194800 -514.61625 -514.61625 7.4492634 11.971042 8.675918 1.7008302 -514.61625 0 1194900 -514.61626 -514.61626 0.026569753 -1.3583752 -1.041033 2.4791175 -514.61626 0 1195000 -514.61626 -514.61626 -0.13641025 0.53110913 0.47493496 -1.4152748 -514.61626 0 1195100 -514.61626 -514.61626 0.13313448 0.0087570967 0.17377859 0.21686775 -514.61626 0 1195200 -514.61626 -514.61626 0.34798465 0.39975923 0.078682186 0.56551252 -514.61626 0 1195300 -514.61626 -514.61626 0.10636708 0.1265793 0.16578708 0.026734846 -514.61626 0 1195400 -514.61626 -514.61626 -0.007966633 -0.014025317 -0.095053552 0.085178971 -514.61626 0 1195500 -514.61626 -514.61626 0.00041513607 -0.0047835492 0.0009327007 0.0050962567 -514.61626 0 1195564 -514.61626 -514.61626 -9.7820187e-05 -0.00014907274 -0.001189035 0.0010446472 -514.61626 0 Loop time of 1.93705 on 1 procs for 908 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 = -514.615034271 -514.616258847 -514.616258847 Force two-norm initial, final = 0.580066 1.25953e-06 Force max component initial, final = 0.531607 9.3937e-07 Final line search alpha, max atom move = 1 9.3937e-07 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5884 | 1.5884 | 1.5884 | 0.0 | 82.00 Neigh | 0.14291 | 0.14291 | 0.14291 | 0.0 | 7.38 Comm | 0.044916 | 0.044916 | 0.044916 | 0.0 | 2.32 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.05 Other | | 0.1597 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20290 ave 20290 max 20290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20290 Ave neighs/atom = 174.914 Neighbor list builds = 138 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 : 1195564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195564 -514.68102 -514.68102 -191.24338 101.99837 191.74614 -867.47464 -514.68102 0 1195600 -514.68297 -514.68297 -12.505088 -10.258508 11.465417 -38.722174 -514.68297 0 1195700 -514.68303 -514.68303 -10.94479 -7.7551001 -8.1182839 -16.960985 -514.68303 0 1195800 -514.68303 -514.68303 -0.38817388 -0.51638986 -1.2102076 0.56207581 -514.68303 0 1195900 -514.68303 -514.68303 1.2465859 2.2773354 1.2652874 0.19713494 -514.68303 0 1196000 -514.68303 -514.68303 0.18543198 0.14670302 0.20693285 0.20266007 -514.68303 0 1196100 -514.68303 -514.68303 0.00011907053 -0.00027536816 -0.00027935479 0.00091193453 -514.68303 0 1196200 -514.68303 -514.68303 1.9920043e-06 -2.4893856e-06 4.7111067e-06 3.7542918e-06 -514.68303 0 1196227 -514.68303 -514.68303 2.1994429e-05 2.5546448e-05 1.4234081e-05 2.6202756e-05 -514.68303 0 Loop time of 1.43009 on 1 procs for 663 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 = -514.681023803 -514.683033728 -514.683033728 Force two-norm initial, final = 0.748489 3.10978e-08 Force max component initial, final = 0.685385 2.07043e-08 Final line search alpha, max atom move = 1 2.07043e-08 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2553 | 1.2553 | 1.2553 | 0.0 | 87.78 Neigh | 0.020693 | 0.020693 | 0.020693 | 0.0 | 1.45 Comm | 0.032139 | 0.032139 | 0.032139 | 0.0 | 2.25 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.05 Other | | 0.1211 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20310 ave 20310 max 20310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20310 Ave neighs/atom = 175.086 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 : 1196227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196227 -514.76867 -514.76867 -200.0391 215.50165 164.85466 -980.4736 -514.76867 0 1196300 -514.77126 -514.77126 -58.744776 -75.169456 -73.570654 -27.494216 -514.77126 0 1196400 -514.7713 -514.7713 -35.254545 -32.23728 -32.584331 -40.942025 -514.7713 0 1196500 -514.77132 -514.77132 -1.2877642 1.6730285 1.2353847 -6.7717058 -514.77132 0 1196600 -514.77132 -514.77132 0.33907157 -0.24470745 -0.74181714 2.0037393 -514.77132 0 1196700 -514.77132 -514.77132 0.058989518 -0.055357479 0.07055771 0.16176832 -514.77132 0 1196755 -514.77132 -514.77132 -0.10776419 -0.20248734 -0.091610517 -0.029194725 -514.77132 0 Loop time of 1.39719 on 1 procs for 528 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 = -514.768667241 -514.77132474 -514.77132474 Force two-norm initial, final = 0.853691 0.000186924 Force max component initial, final = 0.774575 0.00015994 Final line search alpha, max atom move = 1 0.00015994 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95818 | 0.95818 | 0.95818 | 0.0 | 68.58 Neigh | 0.27308 | 0.27308 | 0.27308 | 0.0 | 19.55 Comm | 0.065089 | 0.065089 | 0.065089 | 0.0 | 4.66 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.04 Other | | 0.1002 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20142 ave 20142 max 20142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20142 Ave neighs/atom = 173.638 Neighbor list builds = 290 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196755 -514.8725 -514.8725 -236.75725 283.07029 111.36892 -1104.711 -514.8725 0 1196800 -514.8758 -514.8758 48.384025 65.799642 111.59278 -32.24035 -514.8758 0 1196900 -514.8759 -514.8759 -4.9280342 -19.139521 -15.902504 20.257923 -514.8759 0 1197000 -514.87593 -514.87593 -4.5852818 -6.5042261 -6.0334639 -1.2181555 -514.87593 0 1197100 -514.87593 -514.87593 -1.103401 0.9486078 0.60151325 -4.860324 -514.87593 0 1197200 -514.87593 -514.87593 -0.34632359 0.18972875 -0.10317732 -1.1255222 -514.87593 0 1197300 -514.87593 -514.87593 -0.54610791 -0.93096704 -0.58781477 -0.11954193 -514.87593 0 1197393 -514.87593 -514.87593 0.023370652 0.061269721 0.019202578 -0.010360344 -514.87593 0 Loop time of 1.58892 on 1 procs for 638 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 = -514.872496927 -514.875934509 -514.875934509 Force two-norm initial, final = 0.962427 6.31502e-05 Force max component initial, final = 0.872627 4.83876e-05 Final line search alpha, max atom move = 1 4.83876e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2689 | 1.2689 | 1.2689 | 0.0 | 79.86 Neigh | 0.2106 | 0.2106 | 0.2106 | 0.0 | 13.25 Comm | 0.026789 | 0.026789 | 0.026789 | 0.0 | 1.69 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.04 Other | | 0.08186 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 Neighbor list builds = 272 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197393 -514.9869 -514.9869 -238.09384 428.1873 75.866626 -1218.3355 -514.9869 0 1197400 -514.99019 -514.99019 5.6537785 -105.93747 16.497224 106.40158 -514.99019 0 1197500 -514.99099 -514.99099 5.9556822 3.5632338 8.5910033 5.7128096 -514.99099 0 1197600 -514.991 -514.991 0.86954337 1.4393569 2.7617126 -1.5924394 -514.991 0 1197700 -514.991 -514.991 -0.64164537 -1.1650052 -0.67119596 -0.088734947 -514.991 0 1197757 -514.991 -514.991 0.05885833 0.063866434 0.031794931 0.080913626 -514.991 0 Loop time of 0.794509 on 1 procs for 364 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 = -514.986896543 -514.991001555 -514.991001555 Force two-norm initial, final = 1.08075 0.000118888 Force max component initial, final = 0.962264 6.39181e-05 Final line search alpha, max atom move = 1 6.39181e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6653 | 0.6653 | 0.6653 | 0.0 | 83.74 Neigh | 0.069263 | 0.069263 | 0.069263 | 0.0 | 8.72 Comm | 0.027894 | 0.027894 | 0.027894 | 0.0 | 3.51 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.04 Other | | 0.03164 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1197757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197757 -515.10449 -515.10449 -191.64213 622.47017 75.819618 -1273.2162 -515.10449 0 1197800 -515.10875 -515.10875 118.05124 72.204687 88.478411 193.47062 -515.10875 0 1197900 -515.10891 -515.10891 7.0915333 0.30911114 18.055192 2.9102971 -515.10891 0 1198000 -515.10891 -515.10891 -0.58147112 -0.051029879 -1.2915452 -0.40183827 -515.10891 0 1198100 -515.10891 -515.10891 0.57244635 0.34072079 0.3777177 0.99890056 -515.10891 0 1198200 -515.10891 -515.10891 0.00023469019 -0.00063827748 0.0051707891 -0.0038284411 -515.10891 0 Loop time of 0.977459 on 1 procs for 443 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 = -515.104493516 -515.108911046 -515.108911046 Force two-norm initial, final = 1.1762 6.25304e-06 Force max component initial, final = 1.0055 4.08327e-06 Final line search alpha, max atom move = 1 4.08327e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79844 | 0.79844 | 0.79844 | 0.0 | 81.68 Neigh | 0.068919 | 0.068919 | 0.068919 | 0.0 | 7.05 Comm | 0.026966 | 0.026966 | 0.026966 | 0.0 | 2.76 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.04 Other | | 0.08262 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 78 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 : 1198200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198200 -515.21551 -515.21551 -166.23441 700.3113 76.178971 -1275.1935 -515.21551 0 1198300 -515.21991 -515.21991 3.9018505 3.8146889 -2.5449988 10.435861 -515.21991 0 1198400 -515.21992 -515.21992 -7.8358579 -8.6553282 -7.4336255 -7.4186201 -515.21992 0 1198500 -515.21993 -515.21993 -0.013269257 3.0456219 1.4087923 -4.494222 -515.21993 0 1198600 -515.21993 -515.21993 0.016079503 -0.12654017 0.063704254 0.11107442 -515.21993 0 1198700 -515.21993 -515.21993 0.0083525203 0.016164479 0.0042375077 0.0046555745 -515.21993 0 1198735 -515.21993 -515.21993 -0.012439421 -0.0040797935 -0.015479908 -0.01775856 -515.21993 0 Loop time of 1.06678 on 1 procs for 535 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 = -515.215506517 -515.219926991 -515.219926991 Force two-norm initial, final = 1.20118 1.91258e-05 Force max component initial, final = 1.00698 1.40273e-05 Final line search alpha, max atom move = 1 1.40273e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89603 | 0.89603 | 0.89603 | 0.0 | 83.99 Neigh | 0.070804 | 0.070804 | 0.070804 | 0.0 | 6.64 Comm | 0.041853 | 0.041853 | 0.041853 | 0.0 | 3.92 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.05 Other | | 0.05748 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 108 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 : 1198735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198735 -515.31006 -515.31006 -243.22987 539.69997 26.935827 -1296.3254 -515.31006 0 1198800 -515.31459 -515.31459 -4.4709497 16.63465 16.521923 -46.569422 -515.31459 0 1198900 -515.31464 -515.31464 -1.9035879 -2.23722 -1.9802953 -1.4932485 -515.31464 0 1199000 -515.31464 -515.31464 0.13584969 -0.20017332 0.30854745 0.29917494 -515.31464 0 1199014 -515.31464 -515.31464 0.032740409 -0.058986738 0.083518462 0.073689503 -515.31464 0 Loop time of 0.687596 on 1 procs for 279 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 = -515.310057872 -515.31464178 -515.31464178 Force two-norm initial, final = 1.15876 0.000150088 Force max component initial, final = 1.0236 6.59424e-05 Final line search alpha, max atom move = 1 6.59424e-05 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55434 | 0.55434 | 0.55434 | 0.0 | 80.62 Neigh | 0.043313 | 0.043313 | 0.043313 | 0.0 | 6.30 Comm | 0.01115 | 0.01115 | 0.01115 | 0.0 | 1.62 Output | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.01 Modify | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.04 Other | | 0.07845 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 1199014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199014 -515.38219 -515.38219 -375.11671 251.20397 -70.623662 -1305.9304 -515.38219 0 1199100 -515.38688 -515.38688 21.836513 30.782503 -21.28241 56.009446 -515.38688 0 1199200 -515.38697 -515.38697 -19.624801 -35.335577 -32.890322 9.3514943 -515.38697 0 1199300 -515.38699 -515.38699 -7.45936 -11.340875 -11.444809 0.40760461 -515.38699 0 1199400 -515.387 -515.387 -4.6692313 -6.0443636 -2.206755 -5.7565753 -515.387 0 1199500 -515.387 -515.387 0.0072595083 -0.007442366 0.067281137 -0.038060246 -515.387 0 1199600 -515.387 -515.387 0.00050761133 0.0015230402 -0.00024466601 0.00024445983 -515.387 0 1199700 -515.387 -515.387 0.00013528238 0.00057272646 0.00040277316 -0.00056965248 -515.387 0 1199800 -515.387 -515.387 5.6126386e-07 5.368823e-08 1.0656313e-06 5.6447201e-07 -515.387 0 1199832 -515.387 -515.387 7.5199362e-09 -1.1556082e-08 -5.1869887e-09 3.930288e-08 -515.387 0 Loop time of 2.0308 on 1 procs for 818 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 = -515.382192129 -515.386996163 -515.386996163 Force two-norm initial, final = 1.10067 4.23244e-11 Force max component initial, final = 1.03106 3.10353e-11 Final line search alpha, max atom move = 1 3.10353e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.445 | 1.445 | 1.445 | 0.0 | 71.15 Neigh | 0.30569 | 0.30569 | 0.30569 | 0.0 | 15.05 Comm | 0.11004 | 0.11004 | 0.11004 | 0.0 | 5.42 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.04 Other | | 0.169 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 332 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199832 -515.42892 -515.42892 -386.17229 73.384007 -153.99352 -1077.9074 -515.42892 0 1199900 -515.43212 -515.43212 -10.028991 5.2796748 -40.325061 4.958412 -515.43212 0 1200000 -515.43218 -515.43218 7.085274 20.969053 0.25294209 0.033826443 -515.43218 0 1200100 -515.43218 -515.43218 -0.69418732 -0.12611859 -0.51092589 -1.4455175 -515.43218 0 1200200 -515.43218 -515.43218 -0.00030503468 0.0028889223 -0.0023239479 -0.0014800785 -515.43218 0 1200281 -515.43218 -515.43218 -8.0989306e-05 -9.5364984e-05 0.00033385922 -0.00048146215 -515.43218 0 Loop time of 0.968808 on 1 procs for 449 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 = -515.42891841 -515.432180751 -515.432180751 Force two-norm initial, final = 0.900549 4.75245e-07 Force max component initial, final = 0.850849 3.8007e-07 Final line search alpha, max atom move = 1 3.8007e-07 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79103 | 0.79103 | 0.79103 | 0.0 | 81.65 Neigh | 0.070946 | 0.070946 | 0.070946 | 0.0 | 7.32 Comm | 0.042294 | 0.042294 | 0.042294 | 0.0 | 4.37 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.05 Other | | 0.06401 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 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 : 1200281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200281 -515.44046 -515.44046 -163.35793 38.766288 -135.6257 -393.21437 -515.44046 0 1200300 -515.44158 -515.44158 -78.958497 3.5264788 -211.24531 -29.156661 -515.44158 0 1200400 -515.44174 -515.44174 -4.2200447 -1.3797521 0.018146234 -11.298528 -515.44174 0 1200500 -515.44175 -515.44175 -1.0711238 7.5068948 -5.6886825 -5.0315838 -515.44175 0 1200600 -515.44175 -515.44175 0.063642183 0.64122136 0.27385066 -0.72414547 -515.44175 0 1200700 -515.44176 -515.44176 -0.71428046 0.37793937 0.25449083 -2.7752716 -515.44176 0 1200800 -515.44176 -515.44176 -0.044273987 -0.051325976 -0.060857128 -0.020638857 -515.44176 0 1200900 -515.44176 -515.44176 -0.00027914839 0.00043998664 -0.0001552405 -0.0011221913 -515.44176 0 1200998 -515.44176 -515.44176 8.4168559e-05 8.164107e-05 8.0359357e-05 9.0505249e-05 -515.44176 0 Loop time of 1.47622 on 1 procs for 717 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 = -515.440460547 -515.441755241 -515.441755241 Force two-norm initial, final = 0.371431 1.45286e-07 Force max component initial, final = 0.310315 7.14255e-08 Final line search alpha, max atom move = 1 7.14255e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2237 | 1.2237 | 1.2237 | 0.0 | 82.89 Neigh | 0.070257 | 0.070257 | 0.070257 | 0.0 | 4.76 Comm | 0.048789 | 0.048789 | 0.048789 | 0.0 | 3.30 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.016847 | 0.016847 | 0.016847 | 0.0 | 1.14 Other | | 0.1165 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 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 : 1200998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200998 -515.4099 -515.4099 210.54657 71.477838 -43.936339 604.09822 -515.4099 0 1201000 -515.41002 -515.41002 80.808619 199.55435 276.85433 -233.98282 -515.41002 0 1201100 -515.41213 -515.41213 -21.458482 -77.181382 -17.864234 30.670171 -515.41213 0 1201200 -515.41215 -515.41215 0.44591697 2.3927975 5.0961621 -6.1512087 -515.41215 0 1201300 -515.41215 -515.41215 -0.015827938 -0.054466181 -0.046580684 0.05356305 -515.41215 0 1201400 -515.41215 -515.41215 -9.3110292e-05 -0.0012676304 0.0010085007 -2.020113e-05 -515.41215 0 1201500 -515.41215 -515.41215 -7.5087822e-06 -8.4107709e-06 -8.4116536e-06 -5.7039221e-06 -515.41215 0 1201600 -515.41215 -515.41215 -1.7771521e-07 -1.802561e-07 -1.8301666e-07 -1.6987286e-07 -515.41215 0 1201636 -515.41215 -515.41215 -7.1293442e-08 -5.221948e-08 -9.4913589e-08 -6.6747258e-08 -515.41215 0 Loop time of 1.3837 on 1 procs for 638 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 = -515.409897035 -515.412150743 -515.412150743 Force two-norm initial, final = 0.546572 1.02771e-10 Force max component initial, final = 0.476696 7.49051e-11 Final line search alpha, max atom move = 1 7.49051e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1674 | 1.1674 | 1.1674 | 0.0 | 84.37 Neigh | 0.075639 | 0.075639 | 0.075639 | 0.0 | 5.47 Comm | 0.034726 | 0.034726 | 0.034726 | 0.0 | 2.51 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.05 Other | | 0.1051 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 1201636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201636 -515.34463 -515.34463 378.32242 -57.415971 -8.1290176 1200.5122 -515.34463 0 1201700 -515.34922 -515.34922 -8.1320156 5.4606855 -34.832528 4.9757959 -515.34922 0 1201800 -515.34927 -515.34927 2.6494798 3.34273 4.9756366 -0.36992705 -515.34927 0 1201900 -515.34927 -515.34927 0.52784447 -0.67699799 2.8514191 -0.59088774 -515.34927 0 1202000 -515.34927 -515.34927 0.060262399 0.71135399 -0.89811469 0.3675479 -515.34927 0 1202100 -515.34927 -515.34927 -0.00053182588 -0.00044534465 -0.010126668 0.0089765345 -515.34927 0 1202200 -515.34927 -515.34927 0.00067662527 0.00031866912 0.00013054732 0.0015806594 -515.34927 0 1202300 -515.34927 -515.34927 2.4146374e-06 2.6012563e-06 2.581538e-06 2.061118e-06 -515.34927 0 1202400 -515.34927 -515.34927 -2.5104261e-08 -3.2533623e-07 7.956252e-08 1.7046093e-07 -515.34927 0 1202440 -515.34927 -515.34927 3.5763801e-09 1.4569633e-09 5.5931525e-09 3.6790247e-09 -515.34927 0 Loop time of 1.7033 on 1 procs for 804 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 = -515.344626634 -515.349273324 -515.349273324 Force two-norm initial, final = 1.02076 1.17735e-11 Force max component initial, final = 0.947436 4.41478e-12 Final line search alpha, max atom move = 1 4.41478e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4752 | 1.4752 | 1.4752 | 0.0 | 86.61 Neigh | 0.071418 | 0.071418 | 0.071418 | 0.0 | 4.19 Comm | 0.033484 | 0.033484 | 0.033484 | 0.0 | 1.97 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.05 Other | | 0.1222 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1202440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202440 -515.25467 -515.25467 294.62183 -385.7142 -58.667434 1328.2471 -515.25467 0 1202500 -515.25978 -515.25978 -39.000534 -3.1767518 -2.9161652 -110.90868 -515.25978 0 1202600 -515.25985 -515.25985 1.2363935 2.5541796 -1.0586031 2.213604 -515.25985 0 1202700 -515.25985 -515.25985 -0.0074442761 0.69672446 -0.13831955 -0.58073774 -515.25985 0 1202800 -515.25985 -515.25985 -0.0014060112 -0.035028678 -0.061853843 0.092664488 -515.25985 0 1202900 -515.25985 -515.25985 0.00021698333 0.0038266925 -0.0010653927 -0.0021103499 -515.25985 0 1203000 -515.25985 -515.25985 2.2496389e-05 -8.1360565e-06 8.9438692e-05 -1.3813467e-05 -515.25985 0 1203100 -515.25985 -515.25985 1.851857e-07 -1.5075487e-06 5.4143909e-07 1.5216667e-06 -515.25985 0 1203172 -515.25985 -515.25985 2.2027725e-08 -1.4748034e-08 1.175688e-08 6.907433e-08 -515.25985 0 Loop time of 1.52666 on 1 procs for 732 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 = -515.254666561 -515.259850955 -515.259850955 Force two-norm initial, final = 1.16649 5.68674e-11 Force max component initial, final = 1.04845 5.45131e-11 Final line search alpha, max atom move = 1 5.45131e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2781 | 1.2781 | 1.2781 | 0.0 | 83.72 Neigh | 0.071704 | 0.071704 | 0.071704 | 0.0 | 4.70 Comm | 0.088438 | 0.088438 | 0.088438 | 0.0 | 5.79 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.05 Other | | 0.08758 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 1203172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203172 -515.14417 -515.14417 160.99611 -706.98753 -124.61418 1314.59 -515.14417 0 1203200 -515.14886 -515.14886 148.04479 375.06697 207.02721 -137.95982 -515.14886 0 1203300 -515.14908 -515.14908 18.926305 7.9728803 22.142176 26.663858 -515.14908 0 1203400 -515.14909 -515.14909 0.95220431 2.8483178 0.36988626 -0.36159109 -515.14909 0 1203500 -515.14909 -515.14909 0.028816438 -0.29993807 0.0033872242 0.38300016 -515.14909 0 1203600 -515.14909 -515.14909 0.077857106 0.055946313 0.12729187 0.05033313 -515.14909 0 1203700 -515.14909 -515.14909 -1.8724157e-05 0.0025516187 0.00046623346 -0.0030740246 -515.14909 0 1203800 -515.14909 -515.14909 0.00054398583 -0.00010524943 -0.0013178341 0.003055041 -515.14909 0 1203900 -515.14909 -515.14909 -0.00014858248 -0.0027592837 -0.0020117059 0.0043252421 -515.14909 0 1204000 -515.14909 -515.14909 1.4674015e-06 7.9629357e-06 -3.9031708e-06 3.4243954e-07 -515.14909 0 1204100 -515.14909 -515.14909 1.4334637e-06 4.0202391e-06 -8.5185378e-07 1.1320057e-06 -515.14909 0 1204200 -515.14909 -515.14909 5.5536803e-08 3.2387662e-08 8.8925519e-08 4.5297228e-08 -515.14909 0 1204222 -515.14909 -515.14909 1.1456629e-08 7.899882e-09 -2.011218e-08 4.6582186e-08 -515.14909 0 Loop time of 1.88542 on 1 procs for 1050 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.144167437 -515.149085281 -515.149085281 Force two-norm initial, final = 1.24982 4.10131e-11 Force max component initial, final = 1.0378 3.67642e-11 Final line search alpha, max atom move = 1 3.67642e-11 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6005 | 1.6005 | 1.6005 | 0.0 | 84.89 Neigh | 0.046673 | 0.046673 | 0.046673 | 0.0 | 2.48 Comm | 0.047017 | 0.047017 | 0.047017 | 0.0 | 2.49 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.06 Other | | 0.1899 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 1204222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204222 -515.02087 -515.02087 117.16362 -813.05351 -144.73064 1309.275 -515.02087 0 1204300 -515.02562 -515.02562 -55.527491 6.1400561 -79.876336 -92.846194 -515.02562 0 1204400 -515.02566 -515.02566 3.4957015 3.6685874 2.9136695 3.9048475 -515.02566 0 1204500 -515.02566 -515.02566 -0.83354543 -1.1402698 -1.592572 0.23220546 -515.02566 0 1204600 -515.02566 -515.02566 -0.31567547 -0.24567517 -0.35012805 -0.35122319 -515.02566 0 1204700 -515.02566 -515.02566 -0.00060972984 0.0043393896 -0.0012731462 -0.0048954329 -515.02566 0 1204800 -515.02566 -515.02566 -7.8138292e-05 -0.00046262122 0.0004182373 -0.00019003095 -515.02566 0 1204900 -515.02566 -515.02566 -1.0189137e-05 -1.3342791e-05 -1.5200805e-05 -2.0238151e-06 -515.02566 0 1204903 -515.02566 -515.02566 8.7288464e-06 3.6884026e-06 1.6076143e-05 6.4219933e-06 -515.02566 0 Loop time of 1.40966 on 1 procs for 681 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 = -515.020865777 -515.025655815 -515.025655815 Force two-norm initial, final = 1.28744 1.40707e-08 Force max component initial, final = 1.03367 1.2692e-08 Final line search alpha, max atom move = 1 1.2692e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2551 | 1.2551 | 1.2551 | 0.0 | 89.04 Neigh | 0.027679 | 0.027679 | 0.027679 | 0.0 | 1.96 Comm | 0.020779 | 0.020779 | 0.020779 | 0.0 | 1.47 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.05 Other | | 0.1052 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1204903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204903 -514.89529 -514.89529 186.21623 -658.96873 -128.61416 1346.2316 -514.89529 0 1205000 -514.90009 -514.90009 -2.199222 1.0095147 12.037394 -19.644575 -514.90009 0 1205100 -514.9001 -514.9001 -0.15670521 -1.7129265 -2.2912376 3.5340484 -514.9001 0 1205200 -514.9001 -514.9001 -5.4465654 -5.8280428 -5.2048266 -5.3068267 -514.9001 0 1205300 -514.9001 -514.9001 -0.91892901 -0.84218737 -0.80315328 -1.1114464 -514.9001 0 1205400 -514.9001 -514.9001 0.041810058 0.088058273 0.037512179 -0.00014027703 -514.9001 0 1205500 -514.9001 -514.9001 0.038146596 0.13118671 0.0077797809 -0.024526702 -514.9001 0 1205599 -514.9001 -514.9001 -0.0013762276 0.0057067982 -0.0032611331 -0.0065743478 -514.9001 0 Loop time of 1.64872 on 1 procs for 696 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 = -514.89529484 -514.900104419 -514.900104419 Force two-norm initial, final = 1.25578 9.97624e-06 Force max component initial, final = 1.06289 5.18944e-06 Final line search alpha, max atom move = 1 5.18944e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2903 | 1.2903 | 1.2903 | 0.0 | 78.26 Neigh | 0.17119 | 0.17119 | 0.17119 | 0.0 | 10.38 Comm | 0.036677 | 0.036677 | 0.036677 | 0.0 | 2.22 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.05 Other | | 0.1496 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 130 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 : 1205599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205599 -514.77743 -514.77743 256.26322 -434.9505 -131.85669 1335.5968 -514.77743 0 1205600 -514.77775 -514.77775 -325.57504 -332.73578 -272.55877 -371.43057 -514.77775 0 1205700 -514.78191 -514.78191 10.835971 23.435032 38.568841 -29.49596 -514.78191 0 1205800 -514.78191 -514.78191 -2.2248409 -2.0977349 -2.8401873 -1.7366004 -514.78191 0 1205900 -514.78192 -514.78192 -0.24125213 -1.0443921 0.85953082 -0.53889511 -514.78192 0 1206000 -514.78192 -514.78192 0.40100164 0.68637792 -0.2417169 0.75834389 -514.78192 0 1206100 -514.78192 -514.78192 0.013587891 0.039533294 0.0066956671 -0.0054652882 -514.78192 0 1206183 -514.78192 -514.78192 -0.0024078156 -0.0077574964 -0.002502085 0.0030361346 -514.78192 0 Loop time of 1.19105 on 1 procs for 584 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 = -514.77743059 -514.781915542 -514.781915542 Force two-norm initial, final = 1.18058 9.1845e-06 Force max component initial, final = 1.05459 6.12709e-06 Final line search alpha, max atom move = 1 6.12709e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93774 | 0.93774 | 0.93774 | 0.0 | 78.73 Neigh | 0.099755 | 0.099755 | 0.099755 | 0.0 | 8.38 Comm | 0.03659 | 0.03659 | 0.03659 | 0.0 | 3.07 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.05 Other | | 0.1163 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 1206183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206183 -514.67492 -514.67492 277.67477 -285.29256 -168.19008 1286.507 -514.67492 0 1206200 -514.67847 -514.67847 -62.289042 149.64486 57.264769 -393.77676 -514.67847 0 1206300 -514.67879 -514.67879 3.333488 0.68329914 17.679412 -8.3622471 -514.67879 0 1206400 -514.6788 -514.6788 -1.1980642 -0.24599102 0.60041271 -3.9486142 -514.6788 0 1206500 -514.6788 -514.6788 3.6499826 3.1349882 2.2989805 5.5159792 -514.6788 0 1206600 -514.6788 -514.6788 -1.0021273 -0.26970917 -1.5338623 -1.2028103 -514.6788 0 1206689 -514.6788 -514.6788 0.0063909679 0.012320851 0.0080682095 -0.0012161571 -514.6788 0 Loop time of 1.17473 on 1 procs for 506 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 = -514.674922615 -514.678797498 -514.678797498 Force two-norm initial, final = 1.10698 2.80982e-05 Force max component initial, final = 1.01597 1.12325e-05 Final line search alpha, max atom move = 1 1.12325e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0056 | 1.0056 | 1.0056 | 0.0 | 85.60 Neigh | 0.065842 | 0.065842 | 0.065842 | 0.0 | 5.60 Comm | 0.041712 | 0.041712 | 0.041712 | 0.0 | 3.55 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.04 Other | | 0.06093 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 1206689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206689 -514.59421 -514.59421 281.44549 -171.13978 -201.99413 1217.4704 -514.59421 0 1206700 -514.59684 -514.59684 -64.054861 -139.55559 -45.583119 -7.0258772 -514.59684 0 1206800 -514.59739 -514.59739 -4.1653043 -5.7101678 -3.5677103 -3.2180349 -514.59739 0 1206900 -514.5974 -514.5974 -0.05247801 1.4059783 -1.7898005 0.22638819 -514.5974 0 1207000 -514.5974 -514.5974 1.8324853 0.0046487885 3.2867922 2.2060148 -514.5974 0 1207100 -514.5974 -514.5974 0.0043402145 0.019938028 0.0030263745 -0.0099437591 -514.5974 0 1207179 -514.5974 -514.5974 -0.0058733625 -0.0047244909 -0.0055876433 -0.0073079534 -514.5974 0 Loop time of 1.0663 on 1 procs for 490 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 = -514.594208979 -514.597397057 -514.597397057 Force two-norm initial, final = 1.03092 8.18252e-06 Force max component initial, final = 0.96161 5.77153e-06 Final line search alpha, max atom move = 1 5.77153e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87871 | 0.87871 | 0.87871 | 0.0 | 82.41 Neigh | 0.047195 | 0.047195 | 0.047195 | 0.0 | 4.43 Comm | 0.043657 | 0.043657 | 0.043657 | 0.0 | 4.09 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.05 Other | | 0.09614 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 1207179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207179 -514.54016 -514.54016 287.17064 -23.220915 -196.83683 1081.5697 -514.54016 0 1207200 -514.5423 -514.5423 36.064378 -33.900044 236.80358 -94.710404 -514.5423 0 1207300 -514.54253 -514.54253 -0.20850761 -0.87222659 8.0840066 -7.8373028 -514.54253 0 1207400 -514.54253 -514.54253 -1.2021062 0.97568033 -1.7013288 -2.88067 -514.54253 0 1207500 -514.54253 -514.54253 -0.01622776 0.13085041 -0.1890015 0.0094678083 -514.54253 0 1207600 -514.54253 -514.54253 -0.0006467538 0.00048962902 0.0011145677 -0.0035444582 -514.54253 0 1207700 -514.54253 -514.54253 -8.5190086e-07 -6.5959815e-07 -8.686297e-07 -1.0274747e-06 -514.54253 0 1207741 -514.54253 -514.54253 1.1786763e-07 -6.6215901e-08 2.6037225e-07 1.5944654e-07 -514.54253 0 Loop time of 1.21678 on 1 procs for 562 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 = -514.540164453 -514.542528015 -514.542528015 Force two-norm initial, final = 0.905119 2.81354e-10 Force max component initial, final = 0.854427 2.05749e-10 Final line search alpha, max atom move = 1 2.05749e-10 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0194 | 1.0194 | 1.0194 | 0.0 | 83.77 Neigh | 0.058885 | 0.058885 | 0.058885 | 0.0 | 4.84 Comm | 0.025584 | 0.025584 | 0.025584 | 0.0 | 2.10 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.05 Other | | 0.1122 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 1207741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207741 -514.51272 -514.51272 214.46871 41.433382 -148.60242 750.57517 -514.51272 0 1207800 -514.51394 -514.51394 -19.102458 -14.569995 -27.007264 -15.730114 -514.51394 0 1207900 -514.51397 -514.51397 0.088075713 0.29040374 -0.13158801 0.10541141 -514.51397 0 1208000 -514.51397 -514.51397 0.00078709245 0.20530652 0.16128317 -0.36422841 -514.51397 0 1208100 -514.51397 -514.51397 1.7028645 2.612572 1.4561011 1.0399204 -514.51397 0 1208200 -514.51397 -514.51397 0.0013604163 0.0066238215 -0.03217796 0.029635388 -514.51397 0 1208300 -514.51397 -514.51397 -0.0077809657 -0.011780835 -0.0012002196 -0.010361842 -514.51397 0 1208400 -514.51397 -514.51397 0.00023725578 0.00012844102 0.00063148821 -4.8161885e-05 -514.51397 0 1208500 -514.51397 -514.51397 -1.4921478e-07 3.9072097e-05 -4.3355823e-05 3.8360816e-06 -514.51397 0 1208574 -514.51397 -514.51397 3.2151916e-08 3.1621261e-08 2.6281164e-08 3.8553325e-08 -514.51397 0 Loop time of 1.51716 on 1 procs for 833 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 = -514.51272189 -514.513970796 -514.513970796 Force two-norm initial, final = 0.63134 9.4985e-11 Force max component initial, final = 0.593058 3.88828e-11 Final line search alpha, max atom move = 1 3.88828e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2945 | 1.2945 | 1.2945 | 0.0 | 85.32 Neigh | 0.051652 | 0.051652 | 0.051652 | 0.0 | 3.40 Comm | 0.05397 | 0.05397 | 0.05397 | 0.0 | 3.56 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.05 Other | | 0.1161 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 1208574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208574 -514.50613 -514.50613 74.122771 -2.8294873 -56.795588 281.99339 -514.50613 0 1208600 -514.5064 -514.5064 -1.3572683 -4.0593983 3.6409976 -3.6534042 -514.5064 0 1208700 -514.50642 -514.50642 -3.5710098 -7.7504211 1.9126722 -4.8752805 -514.50642 0 1208800 -514.50643 -514.50643 1.8341839 2.9443558 -1.3138982 3.8720942 -514.50643 0 1208900 -514.50643 -514.50643 0.22710503 0.17856448 0.068723257 0.43402735 -514.50643 0 1209000 -514.50643 -514.50643 0.055710738 0.0019769714 0.096020337 0.069134906 -514.50643 0 1209064 -514.50643 -514.50643 0.001226731 0.00061708287 -0.036319289 0.039382399 -514.50643 0 Loop time of 0.884806 on 1 procs for 490 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 = -514.50613037 -514.506425763 -514.506425763 Force two-norm initial, final = 0.24203 4.30723e-05 Force max component initial, final = 0.222844 3.11211e-05 Final line search alpha, max atom move = 1 3.11211e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78392 | 0.78392 | 0.78392 | 0.0 | 88.60 Neigh | 0.01598 | 0.01598 | 0.01598 | 0.0 | 1.81 Comm | 0.030124 | 0.030124 | 0.030124 | 0.0 | 3.40 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.06 Other | | 0.05415 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 1209064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209064 -514.51613 -514.51613 -31.257379 -22.343568 59.039929 -130.4685 -514.51613 0 1209100 -514.51631 -514.51631 -1.6089879 -3.3313496 -2.6485343 1.1529202 -514.51631 0 1209200 -514.51632 -514.51632 1.3890437 0.95307111 0.81618878 2.3978712 -514.51632 0 1209300 -514.51632 -514.51632 -0.24288994 -0.65160047 -0.38137445 0.30430509 -514.51632 0 1209400 -514.51632 -514.51632 0.38190914 0.86197571 2.2934881 -2.0097364 -514.51632 0 1209500 -514.51632 -514.51632 0.28578468 -0.75684067 0.87149229 0.74270244 -514.51632 0 1209600 -514.51632 -514.51632 -0.19191072 -0.11227008 0.42717452 -0.89063658 -514.51632 0 1209700 -514.51632 -514.51632 -0.10696895 -0.098354424 0.030100284 -0.2526527 -514.51632 0 1209800 -514.51632 -514.51632 -0.001533875 -0.009016448 0.0057046459 -0.0012898229 -514.51632 0 1209900 -514.51632 -514.51632 -0.00019652333 -0.00010504089 -0.00018499972 -0.00029952938 -514.51632 0 1210000 -514.51632 -514.51632 7.6574222e-07 7.8760519e-07 8.2967682e-07 6.7994465e-07 -514.51632 0 1210097 -514.51632 -514.51632 -5.6707334e-10 -1.1493218e-09 -2.5496239e-09 1.9977258e-09 -514.51632 0 Loop time of 2.45282 on 1 procs for 1033 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 = -514.516130322 -514.516320123 -514.516320123 Force two-norm initial, final = 0.134589 6.04736e-12 Force max component initial, final = 0.103107 2.01483e-12 Final line search alpha, max atom move = 1 2.01483e-12 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0956 | 2.0956 | 2.0956 | 0.0 | 85.44 Neigh | 0.015865 | 0.015865 | 0.015865 | 0.0 | 0.65 Comm | 0.089362 | 0.089362 | 0.089362 | 0.0 | 3.64 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.05 Other | | 0.2505 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 1210097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210097 -514.54563 -514.54563 -133.21083 -28.32172 153.48697 -524.79773 -514.54563 0 1210100 -514.54589 -514.54589 141.38476 483.89871 -495.91806 436.17361 -514.54589 0 1210200 -514.54645 -514.54645 -3.4246513 -1.685498 -1.6566828 -6.9317731 -514.54645 0 1210300 -514.54645 -514.54645 1.6253722 1.9734591 2.0295664 0.87309101 -514.54645 0 1210400 -514.54645 -514.54645 -0.060185751 0.036920401 -0.45520466 0.23772701 -514.54645 0 1210500 -514.54645 -514.54645 0.066150707 0.068166366 0.050651004 0.07963475 -514.54645 0 1210600 -514.54645 -514.54645 8.6946292e-05 9.0276533e-05 7.7886395e-05 9.2675946e-05 -514.54645 0 1210700 -514.54645 -514.54645 1.3089971e-06 -1.0240919e-06 4.7932075e-06 1.5787575e-07 -514.54645 0 1210741 -514.54645 -514.54645 -1.7807319e-06 -1.2310015e-06 -1.6107206e-06 -2.5004735e-06 -514.54645 0 Loop time of 1.62873 on 1 procs for 644 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 = -514.5456281 -514.546454344 -514.546454344 Force two-norm initial, final = 0.45921 2.59131e-09 Force max component initial, final = 0.41473 1.9761e-09 Final line search alpha, max atom move = 1 1.9761e-09 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2919 | 1.2919 | 1.2919 | 0.0 | 79.32 Neigh | 0.098236 | 0.098236 | 0.098236 | 0.0 | 6.03 Comm | 0.023483 | 0.023483 | 0.023483 | 0.0 | 1.44 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.05 Other | | 0.2142 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20178 ave 20178 max 20178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20178 Ave neighs/atom = 173.948 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 : 1210741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210741 -514.59976 -514.59976 -186.97427 46.560741 203.44333 -810.92688 -514.59976 0 1210800 -514.60145 -514.60145 -4.0660534 -22.371504 -16.230778 26.404122 -514.60145 0 1210900 -514.60149 -514.60149 -3.268404 6.0468654 -3.2479648 -12.604112 -514.60149 0 1211000 -514.60149 -514.60149 0.64147006 -0.72066785 -0.18087583 2.8259539 -514.60149 0 1211100 -514.60149 -514.60149 -0.010292028 0.064500719 -0.024899393 -0.070477409 -514.60149 0 1211200 -514.60149 -514.60149 -0.0008681296 -0.0070988817 -0.015267677 0.01976217 -514.60149 0 1211300 -514.60149 -514.60149 0.00017927497 0.00020228967 0.00013720474 0.00019833052 -514.60149 0 1211391 -514.60149 -514.60149 5.5583122e-07 5.9125617e-07 4.9895648e-07 5.7728101e-07 -514.60149 0 Loop time of 1.14084 on 1 procs for 650 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 = -514.599763427 -514.601487561 -514.601487561 Force two-norm initial, final = 0.698635 9.19097e-10 Force max component initial, final = 0.64079 4.6716e-10 Final line search alpha, max atom move = 1 4.6716e-10 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94604 | 0.94604 | 0.94604 | 0.0 | 82.92 Neigh | 0.060142 | 0.060142 | 0.060142 | 0.0 | 5.27 Comm | 0.045105 | 0.045105 | 0.045105 | 0.0 | 3.95 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.06 Other | | 0.08873 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 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 : 1211391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211391 -514.67879 -514.67879 -199.64686 161.88401 204.32699 -965.15158 -514.67879 0 1211400 -514.68077 -514.68077 238.98897 227.0862 256.45331 233.42739 -514.68077 0 1211500 -514.68127 -514.68127 8.1051033 27.841936 -5.2084177 1.6817913 -514.68127 0 1211600 -514.68127 -514.68127 0.14510349 -0.27688565 1.1872759 -0.47507976 -514.68127 0 1211700 -514.68127 -514.68127 0.44336667 0.37370629 0.18844672 0.767947 -514.68127 0 1211800 -514.68127 -514.68127 0.11298237 0.030680301 0.013300272 0.29496654 -514.68127 0 1211900 -514.68127 -514.68127 0.10549396 0.23152499 0.02597785 0.058979033 -514.68127 0 1212000 -514.68127 -514.68127 0.014162118 0.077421308 0.031526445 -0.0664614 -514.68127 0 1212100 -514.68127 -514.68127 -0.00038851891 0.030875402 0.020331843 -0.052372802 -514.68127 0 1212200 -514.68127 -514.68127 1.1699185e-05 1.5467957e-05 2.9217901e-06 1.6707808e-05 -514.68127 0 1212300 -514.68127 -514.68127 1.544952e-06 2.5631546e-06 -8.4850323e-07 2.9202046e-06 -514.68127 0 1212324 -514.68127 -514.68127 1.1445211e-08 -4.3568917e-08 3.3675894e-08 4.4228656e-08 -514.68127 0 Loop time of 0.945168 on 1 procs for 933 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 = -514.678790456 -514.681273728 -514.681273728 Force two-norm initial, final = 0.835995 8.41001e-11 Force max component initial, final = 0.762562 3.49483e-11 Final line search alpha, max atom move = 1 3.49483e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81302 | 0.81302 | 0.81302 | 0.0 | 86.02 Neigh | 0.023236 | 0.023236 | 0.023236 | 0.0 | 2.46 Comm | 0.026123 | 0.026123 | 0.026123 | 0.0 | 2.76 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.10 Other | | 0.08164 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20142 ave 20142 max 20142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20142 Ave neighs/atom = 173.638 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 : 1212324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212324 -514.77784 -514.77784 -217.58702 245.87483 171.97773 -1070.6136 -514.77784 0 1212400 -514.78091 -514.78091 35.657558 15.769285 15.139285 76.064103 -514.78091 0 1212500 -514.78099 -514.78099 12.017709 -0.41941372 1.3623797 35.110162 -514.78099 0 1212600 -514.78101 -514.78101 6.5516459 0.99839685 1.8085767 16.847964 -514.78101 0 1212700 -514.78101 -514.78101 6.4904789 2.0174515 11.190081 6.2639047 -514.78101 0 1212800 -514.78101 -514.78101 1.0094674 0.54947806 -0.80468484 3.2836089 -514.78101 0 1212900 -514.78101 -514.78101 0.49565616 0.77000943 0.35683402 0.36012503 -514.78101 0 1213000 -514.78101 -514.78101 0.1424774 -0.0060512116 0.17987928 0.25360414 -514.78101 0 1213067 -514.78101 -514.78101 -0.074248988 -0.10041131 -0.028189495 -0.094146157 -514.78101 0 Loop time of 1.92729 on 1 procs for 743 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 = -514.777835211 -514.78101439 -514.78101439 Force two-norm initial, final = 0.932689 0.000124887 Force max component initial, final = 0.845784 7.93101e-05 Final line search alpha, max atom move = 1 7.93101e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2574 | 1.2574 | 1.2574 | 0.0 | 65.24 Neigh | 0.40962 | 0.40962 | 0.40962 | 0.0 | 21.25 Comm | 0.036624 | 0.036624 | 0.036624 | 0.0 | 1.90 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.04 Other | | 0.2226 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20142 ave 20142 max 20142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20142 Ave neighs/atom = 173.638 Neighbor list builds = 476 Dangerous builds = 432 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213067 -514.89094 -514.89094 -233.41351 355.50877 137.01768 -1192.767 -514.89094 0 1213100 -514.89465 -514.89465 30.530277 -24.676655 100.8807 15.386789 -514.89465 0 1213200 -514.89488 -514.89488 22.945987 38.222704 16.301449 14.313808 -514.89488 0 1213300 -514.89488 -514.89488 0.33039923 -0.090145867 3.0341611 -1.9528175 -514.89488 0 1213400 -514.89488 -514.89488 1.5446232 2.6763412 0.97826185 0.97926663 -514.89488 0 1213500 -514.89488 -514.89488 -0.00083713017 0.001123849 -0.0018790722 -0.0017561674 -514.89488 0 1213600 -514.89488 -514.89488 -1.015337e-05 1.9841359e-06 -2.6983017e-05 -5.4612299e-06 -514.89488 0 1213700 -514.89488 -514.89488 -7.4270452e-06 -1.0681127e-05 -7.4514318e-06 -4.1485767e-06 -514.89488 0 1213773 -514.89488 -514.89488 -2.3445187e-08 -2.0767463e-08 -1.974357e-08 -2.9824529e-08 -514.89488 0 Loop time of 0.954101 on 1 procs for 706 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 = -514.890941978 -514.894879541 -514.894879541 Force two-norm initial, final = 1.0481 4.26055e-11 Force max component initial, final = 0.942171 2.35622e-11 Final line search alpha, max atom move = 1 2.35622e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79021 | 0.79021 | 0.79021 | 0.0 | 82.82 Neigh | 0.070785 | 0.070785 | 0.070785 | 0.0 | 7.42 Comm | 0.033278 | 0.033278 | 0.033278 | 0.0 | 3.49 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.07 Other | | 0.05903 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1213773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213773 -515.01165 -515.01165 -189.06936 562.69789 135.32921 -1265.2352 -515.01165 0 1213800 -515.0157 -515.0157 135.10313 251.72837 121.50677 32.074251 -515.0157 0 1213900 -515.01604 -515.01604 4.003818 21.254884 4.7109312 -13.954361 -515.01604 0 1214000 -515.01605 -515.01605 -1.5117185 -2.658426 -1.4205199 -0.4562095 -515.01605 0 1214100 -515.01605 -515.01605 1.1593742 2.5015816 0.1202542 0.85628664 -515.01605 0 1214200 -515.01605 -515.01605 0.049879888 0.086593219 0.016449879 0.046596567 -515.01605 0 1214300 -515.01605 -515.01605 -0.00015966904 -0.0042168761 -0.0015000942 0.0052379632 -515.01605 0 1214305 -515.01605 -515.01605 0.0099606614 0.039545179 -0.011341956 0.0016787606 -515.01605 0 Loop time of 0.816335 on 1 procs for 532 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 = -515.01164749 -515.016049713 -515.016049713 Force two-norm initial, final = 1.15637 3.35209e-05 Force max component initial, final = 0.999297 3.12237e-05 Final line search alpha, max atom move = 1 3.12237e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68415 | 0.68415 | 0.68415 | 0.0 | 83.81 Neigh | 0.03627 | 0.03627 | 0.03627 | 0.0 | 4.44 Comm | 0.029095 | 0.029095 | 0.029095 | 0.0 | 3.56 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.06 Other | | 0.06622 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 1214305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214305 -515.13146 -515.13146 -152.42676 710.60583 133.49669 -1301.3828 -515.13146 0 1214400 -515.13602 -515.13602 -16.216128 -3.386868 -13.406879 -31.854636 -515.13602 0 1214500 -515.13605 -515.13605 1.1210891 0.90315285 1.1631246 1.2969899 -515.13605 0 1214600 -515.13605 -515.13605 -0.094635659 -0.18115931 -0.19894828 0.096200618 -515.13605 0 1214700 -515.13605 -515.13605 0.0055676413 0.050216345 -0.015931206 -0.017582215 -515.13605 0 1214783 -515.13605 -515.13605 -0.0012538653 0.0018871881 -0.0061112734 0.00046248928 -515.13605 0 Loop time of 0.853072 on 1 procs for 478 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 = -515.131455768 -515.136049106 -515.136049106 Force two-norm initial, final = 1.22886 5.73875e-06 Force max component initial, final = 1.02776 4.82612e-06 Final line search alpha, max atom move = 1 4.82612e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71336 | 0.71336 | 0.71336 | 0.0 | 83.62 Neigh | 0.052548 | 0.052548 | 0.052548 | 0.0 | 6.16 Comm | 0.031471 | 0.031471 | 0.031471 | 0.0 | 3.69 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.05 Other | | 0.05514 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 88 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 : 1214783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214783 -515.24029 -515.24029 -194.83821 648.36704 91.389422 -1324.2711 -515.24029 0 1214800 -515.24441 -515.24441 153.51973 83.08146 298.78528 78.692447 -515.24441 0 1214900 -515.24503 -515.24503 -50.492687 -87.262472 -34.787352 -29.428238 -515.24503 0 1215000 -515.24507 -515.24507 -0.48576794 2.5450666 -2.155478 -1.8468924 -515.24507 0 1215100 -515.24507 -515.24507 0.030476224 -1.2107205 -0.50964199 1.8117911 -515.24507 0 1215200 -515.24507 -515.24507 0.1331477 -0.087221171 0.39530849 0.091355779 -515.24507 0 1215300 -515.24507 -515.24507 0.0328742 0.030823845 0.036510207 0.031288548 -515.24507 0 1215374 -515.24507 -515.24507 0.040513169 0.02665919 0.061478973 0.033401346 -515.24507 0 Loop time of 0.793494 on 1 procs for 591 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 = -515.240288199 -515.245067119 -515.245067119 Force two-norm initial, final = 1.21809 6.13097e-05 Force max component initial, final = 1.04578 4.8547e-05 Final line search alpha, max atom move = 1 4.8547e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60705 | 0.60705 | 0.60705 | 0.0 | 76.50 Neigh | 0.073494 | 0.073494 | 0.073494 | 0.0 | 9.26 Comm | 0.045331 | 0.045331 | 0.045331 | 0.0 | 5.71 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.07 Other | | 0.06692 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 104 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 : 1215374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215374 -515.33053 -515.33053 -333.57594 380.91524 -7.2962575 -1374.3468 -515.33053 0 1215400 -515.33545 -515.33545 -97.590875 129.33731 -192.04079 -230.06915 -515.33545 0 1215500 -515.33575 -515.33575 7.5931133 -3.8155263 4.9665245 21.628342 -515.33575 0 1215600 -515.33575 -515.33575 8.6129381 11.976391 12.171204 1.6912197 -515.33575 0 1215700 -515.33576 -515.33576 -7.7656107 -5.4509289 -6.4255093 -11.420394 -515.33576 0 1215800 -515.33576 -515.33576 -0.022972123 0.013871409 -0.040878927 -0.041908851 -515.33576 0 1215900 -515.33576 -515.33576 -0.031016005 -0.014971848 -0.0049950304 -0.073081136 -515.33576 0 1216000 -515.33576 -515.33576 -0.013260702 -0.0049936472 -0.012506615 -0.022281844 -515.33576 0 1216100 -515.33576 -515.33576 -0.0002863125 -0.00048317468 -0.001399183 0.0010234202 -515.33576 0 1216200 -515.33576 -515.33576 5.3539151e-08 7.9152483e-08 6.8829681e-08 1.263529e-08 -515.33576 0 1216261 -515.33576 -515.33576 5.88661e-09 6.5233776e-09 6.1028736e-09 5.0335788e-09 -515.33576 0 Loop time of 1.52002 on 1 procs for 887 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 = -515.330533431 -515.335755508 -515.335755508 Force two-norm initial, final = 1.17875 1.09481e-11 Force max component initial, final = 1.08523 5.14884e-12 Final line search alpha, max atom move = 1 5.14884e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3225 | 1.3225 | 1.3225 | 0.0 | 87.01 Neigh | 0.053749 | 0.053749 | 0.053749 | 0.0 | 3.54 Comm | 0.056123 | 0.056123 | 0.056123 | 0.0 | 3.69 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.06 Other | | 0.08661 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 110 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 : 1216261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216261 -515.3989 -515.3989 -472.19989 88.807147 -126.2809 -1379.1259 -515.3989 0 1216300 -515.40392 -515.40392 16.253096 4.0538101 -8.1919126 52.897389 -515.40392 0 1216400 -515.40415 -515.40415 3.2856732 3.8535261 3.3207401 2.6827536 -515.40415 0 1216500 -515.40415 -515.40415 4.7000689 3.1094296 5.7000582 5.2907189 -515.40415 0 1216600 -515.40415 -515.40415 -0.089817354 -0.11140879 -0.098449399 -0.059593878 -515.40415 0 1216700 -515.40415 -515.40415 0.0012799068 0.0016732346 0.00082134356 0.0013451423 -515.40415 0 1216800 -515.40415 -515.40415 7.3815231e-07 -9.9143547e-07 -6.3969989e-07 3.8455923e-06 -515.40415 0 1216900 -515.40415 -515.40415 3.9626883e-09 6.6416275e-09 1.1530445e-08 -6.2840071e-09 -515.40415 0 1216920 -515.40415 -515.40415 -1.1830771e-09 9.0074583e-09 -8.2422211e-09 -4.3144686e-09 -515.40415 0 Loop time of 1.28341 on 1 procs for 659 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 = -515.398898701 -515.404154847 -515.404154847 Force two-norm initial, final = 1.14605 1.97882e-11 Force max component initial, final = 1.0888 7.10809e-12 Final line search alpha, max atom move = 1 7.10809e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0696 | 1.0696 | 1.0696 | 0.0 | 83.34 Neigh | 0.10192 | 0.10192 | 0.10192 | 0.0 | 7.94 Comm | 0.020865 | 0.020865 | 0.020865 | 0.0 | 1.63 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.05 Other | | 0.09027 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 1216920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216920 -515.44007 -515.44007 -359.12129 -5.9801665 -148.24552 -923.13818 -515.44007 0 1217000 -515.44279 -515.44279 -37.24874 -31.930521 -62.902303 -16.913396 -515.44279 0 1217100 -515.44283 -515.44283 -16.05078 -25.26623 -24.783143 1.8970334 -515.44283 0 1217200 -515.44287 -515.44287 -15.969177 -25.529104 -26.199558 3.8211311 -515.44287 0 1217300 -515.44289 -515.44289 -8.0990601 -1.5286611 -12.16065 -10.607869 -515.44289 0 1217400 -515.44289 -515.44289 0.076312729 -0.72783378 0.29643852 0.66033345 -515.44289 0 1217500 -515.44289 -515.44289 0.0051480865 -0.090557299 0.27807222 -0.17207066 -515.44289 0 1217600 -515.44289 -515.44289 -0.065590871 -0.27432759 0.098216059 -0.020661082 -515.44289 0 1217700 -515.44289 -515.44289 -6.1898798e-06 -2.3201706e-05 -2.6970452e-06 7.3291122e-06 -515.44289 0 1217800 -515.44289 -515.44289 -8.8736648e-08 -3.2329768e-07 -2.7771002e-07 3.3479776e-07 -515.44289 0 1217806 -515.44289 -515.44289 -1.2762942e-07 -1.1855561e-07 -1.0557807e-07 -1.5875458e-07 -515.44289 0 Loop time of 1.46881 on 1 procs for 886 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 = -515.440065818 -515.44288763 -515.44288763 Force two-norm initial, final = 0.77561 1.84608e-10 Force max component initial, final = 0.728604 1.25305e-10 Final line search alpha, max atom move = 1 1.25305e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97866 | 0.97866 | 0.97866 | 0.0 | 66.63 Neigh | 0.33573 | 0.33573 | 0.33573 | 0.0 | 22.86 Comm | 0.05347 | 0.05347 | 0.05347 | 0.0 | 3.64 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.06 Other | | 0.09992 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 Neighbor list builds = 528 Dangerous builds = 457 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217806 -515.44215 -515.44215 -36.440625 4.2293909 -71.614662 -41.936602 -515.44215 0 1217900 -515.44318 -515.44318 0.27107653 5.7288421 -2.552253 -2.3633595 -515.44318 0 1218000 -515.44321 -515.44321 -1.4448979 -1.946894 -1.7196903 -0.6681095 -515.44321 0 1218100 -515.44321 -515.44321 -0.24568374 -0.084678891 -0.4306691 -0.22170322 -515.44321 0 1218200 -515.44321 -515.44321 -0.00041399614 0.0011837185 -0.0011518002 -0.0012739068 -515.44321 0 1218300 -515.44321 -515.44321 2.3036429e-06 -2.6006522e-06 6.8648714e-06 2.6467094e-06 -515.44321 0 1218384 -515.44321 -515.44321 2.4867336e-08 8.3296924e-09 2.7136612e-08 3.9135705e-08 -515.44321 0 Loop time of 0.697526 on 1 procs for 578 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.442148453 -515.443208267 -515.443208267 Force two-norm initial, final = 0.178457 4.03023e-11 Force max component initial, final = 0.0697196 3.08819e-11 Final line search alpha, max atom move = 1 3.08819e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58046 | 0.58046 | 0.58046 | 0.0 | 83.22 Neigh | 0.031413 | 0.031413 | 0.031413 | 0.0 | 4.50 Comm | 0.016834 | 0.016834 | 0.016834 | 0.0 | 2.41 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.08 Other | | 0.06817 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 1218384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218384 -515.40223 -515.40223 276.51435 -12.698708 1.3529228 840.88883 -515.40223 0 1218400 -515.40491 -515.40491 112.13214 260.92979 77.116595 -1.6499601 -515.40491 0 1218500 -515.40509 -515.40509 -0.99874773 5.6336842 -2.4508669 -6.1790605 -515.40509 0 1218600 -515.4051 -515.4051 1.1587344 3.6059607 -4.2117814 4.082024 -515.4051 0 1218700 -515.4051 -515.4051 0.68972415 0.69124816 0.35250351 1.0254208 -515.4051 0 1218800 -515.4051 -515.4051 -0.58428991 -0.40969144 -0.48737303 -0.85580527 -515.4051 0 1218890 -515.4051 -515.4051 -0.0032890049 -0.0020239185 -0.0042457728 -0.0035973234 -515.4051 0 Loop time of 0.57362 on 1 procs for 506 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 = -515.402234126 -515.405102692 -515.405102692 Force two-norm initial, final = 0.727117 4.89156e-06 Force max component initial, final = 0.663537 3.35069e-06 Final line search alpha, max atom move = 1 3.35069e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4651 | 0.4651 | 0.4651 | 0.0 | 81.08 Neigh | 0.042608 | 0.042608 | 0.042608 | 0.0 | 7.43 Comm | 0.017555 | 0.017555 | 0.017555 | 0.0 | 3.06 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.08 Other | | 0.04776 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 1218890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218890 -515.33075 -515.33075 346.03014 -221.18704 -3.3092446 1262.5867 -515.33075 0 1218900 -515.33493 -515.33493 16.291295 29.7214 -19.204411 38.356896 -515.33493 0 1219000 -515.33552 -515.33552 53.50322 27.679602 91.898061 40.931995 -515.33552 0 1219100 -515.33552 -515.33552 -2.0867278 0.21974077 2.0604553 -8.5403793 -515.33552 0 1219200 -515.33552 -515.33552 -0.015413581 -0.051912324 -0.14474754 0.15041912 -515.33552 0 1219300 -515.33552 -515.33552 -0.0232515 -0.014815444 -0.030516941 -0.024422115 -515.33552 0 1219400 -515.33552 -515.33552 -2.9917272e-05 -0.00015858899 -0.00021026278 0.00027909996 -515.33552 0 1219500 -515.33552 -515.33552 1.8453697e-07 2.4200774e-07 1.4123485e-07 1.7036832e-07 -515.33552 0 1219539 -515.33552 -515.33552 2.0294885e-07 2.7943251e-07 3.162345e-07 1.3179541e-08 -515.33552 0 Loop time of 0.773289 on 1 procs for 649 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 = -515.33075475 -515.335521514 -515.335521514 Force two-norm initial, final = 1.08325 3.34992e-10 Force max component initial, final = 0.996434 2.49602e-10 Final line search alpha, max atom move = 1 2.49602e-10 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67578 | 0.67578 | 0.67578 | 0.0 | 87.39 Neigh | 0.026045 | 0.026045 | 0.026045 | 0.0 | 3.37 Comm | 0.018136 | 0.018136 | 0.018136 | 0.0 | 2.35 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.08 Other | | 0.05257 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 1219539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219539 -515.23527 -515.23527 223.67604 -565.71401 -64.024962 1300.7671 -515.23527 0 1219600 -515.23994 -515.23994 13.286652 -11.17679 33.686992 17.349754 -515.23994 0 1219700 -515.24003 -515.24003 0.36608153 0.57798633 0.65317572 -0.13291747 -515.24003 0 1219800 -515.24003 -515.24003 0.32197207 0.54505232 0.30748329 0.1133806 -515.24003 0 1219900 -515.24003 -515.24003 0.035807628 0.033647485 0.033415691 0.040359708 -515.24003 0 1219934 -515.24003 -515.24003 0.016955428 0.0094011313 0.02508136 0.016383794 -515.24003 0 Loop time of 0.4183 on 1 procs for 395 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 = -515.235274537 -515.240027054 -515.240027054 Force two-norm initial, final = 1.18815 2.75479e-05 Force max component initial, final = 1.02673 1.97981e-05 Final line search alpha, max atom move = 1 1.97981e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34113 | 0.34113 | 0.34113 | 0.0 | 81.55 Neigh | 0.032599 | 0.032599 | 0.032599 | 0.0 | 7.79 Comm | 0.012241 | 0.012241 | 0.012241 | 0.0 | 2.93 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.09 Other | | 0.03189 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 1219934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219934 -515.12122 -515.12122 145.61238 -780.17453 -86.452664 1303.4643 -515.12122 0 1220000 -515.12587 -515.12587 -10.934182 -8.4701978 -9.7250952 -14.607253 -515.12587 0 1220100 -515.1259 -515.1259 -2.2801788 -4.130049 0.39849343 -3.1089809 -515.1259 0 1220200 -515.1259 -515.1259 -0.19492582 0.032640622 -0.32776568 -0.28965241 -515.1259 0 1220300 -515.1259 -515.1259 0.0055770087 -0.03898574 -0.17026755 0.22598432 -515.1259 0 1220400 -515.1259 -515.1259 0.0047840355 0.0046761524 -0.0024725976 0.012148552 -515.1259 0 1220500 -515.1259 -515.1259 -3.7768101e-06 -2.3236542e-06 -3.8507288e-06 -5.1560472e-06 -515.1259 0 1220600 -515.1259 -515.1259 8.9404786e-08 4.3038504e-07 5.004295e-07 -6.6260019e-07 -515.1259 0 1220634 -515.1259 -515.1259 6.2965757e-08 1.0033485e-07 5.9553493e-08 2.9008924e-08 -515.1259 0 Loop time of 0.891332 on 1 procs for 700 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 = -515.121223306 -515.125904963 -515.125904963 Force two-norm initial, final = 1.26526 1.23383e-10 Force max component initial, final = 1.02895 7.92339e-11 Final line search alpha, max atom move = 1 7.92339e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73444 | 0.73444 | 0.73444 | 0.0 | 82.40 Neigh | 0.038096 | 0.038096 | 0.038096 | 0.0 | 4.27 Comm | 0.021069 | 0.021069 | 0.021069 | 0.0 | 2.36 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.08 Other | | 0.09688 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 1220634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220634 -514.99857 -514.99857 177.77686 -730.43184 -69.268443 1333.0309 -514.99857 0 1220700 -515.00329 -515.00329 24.607934 39.032715 17.863666 16.927422 -515.00329 0 1220800 -515.00332 -515.00332 1.1741021 2.0729659 -1.2861597 2.7355001 -515.00332 0 1220900 -515.00332 -515.00332 0.62891666 1.8617752 0.33180165 -0.30682683 -515.00332 0 1221000 -515.00332 -515.00332 -0.047711078 -1.0263529 -0.070513875 0.95373359 -515.00332 0 1221100 -515.00332 -515.00332 -0.025495565 0.055844684 -0.41633243 0.28400106 -515.00332 0 1221200 -515.00332 -515.00332 -0.1165321 -0.071258044 -0.1745054 -0.10383285 -515.00332 0 1221300 -515.00332 -515.00332 -0.010844603 -0.02974327 0.00051415746 -0.0033046961 -515.00332 0 1221400 -515.00332 -515.00332 -0.00012291779 -0.00029602669 9.2111076e-05 -0.00016483776 -515.00332 0 1221500 -515.00332 -515.00332 4.420728e-07 3.0172681e-07 4.6763544e-07 5.5685616e-07 -515.00332 0 1221535 -515.00332 -515.00332 -6.5127606e-09 4.0659946e-08 -1.9665218e-09 -5.8231706e-08 -515.00332 0 Loop time of 1.38815 on 1 procs for 901 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 = -514.998566998 -515.003318687 -515.003318687 Force two-norm initial, final = 1.26772 7.28966e-11 Force max component initial, final = 1.05234 4.59587e-11 Final line search alpha, max atom move = 1 4.59587e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2223 | 1.2223 | 1.2223 | 0.0 | 88.06 Neigh | 0.030375 | 0.030375 | 0.030375 | 0.0 | 2.19 Comm | 0.027338 | 0.027338 | 0.027338 | 0.0 | 1.97 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.07 Other | | 0.107 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 1221535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221535 -514.87812 -514.87812 257.16626 -521.43513 -60.09242 1353.0263 -514.87812 0 1221600 -514.88272 -514.88272 -0.13553629 3.8775943 7.6590093 -11.943212 -514.88272 0 1221700 -514.88275 -514.88275 -1.0233584 -3.0332662 0.98682425 -1.0236334 -514.88275 0 1221800 -514.88275 -514.88275 -0.041386898 -0.099177413 -0.075306813 0.050323533 -514.88275 0 1221900 -514.88275 -514.88275 0.0050192438 0.0010526117 -0.010858522 0.024863642 -514.88275 0 1222000 -514.88275 -514.88275 -5.9341727e-06 -2.7440437e-05 -4.2725169e-06 1.3910436e-05 -514.88275 0 1222100 -514.88275 -514.88275 -5.6307025e-07 -5.3853757e-06 3.1395656e-06 5.5659933e-07 -514.88275 0 1222150 -514.88275 -514.88275 -1.3810897e-08 -6.0642583e-08 -3.5431724e-08 5.4641615e-08 -514.88275 0 Loop time of 1.40117 on 1 procs for 615 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 = -514.878120067 -514.882752365 -514.882752365 Force two-norm initial, final = 1.21366 8.20645e-11 Force max component initial, final = 1.0682 4.78922e-11 Final line search alpha, max atom move = 1 4.78922e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1941 | 1.1941 | 1.1941 | 0.0 | 85.22 Neigh | 0.03708 | 0.03708 | 0.03708 | 0.0 | 2.65 Comm | 0.044977 | 0.044977 | 0.044977 | 0.0 | 3.21 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.05 Other | | 0.1242 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1222150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222150 -514.76869 -514.76869 287.99786 -349.70913 -95.905227 1309.6079 -514.76869 0 1222200 -514.77272 -514.77272 2.1238179 -48.015197 47.975676 6.4109749 -514.77272 0 1222300 -514.77281 -514.77281 0.42932081 0.31113767 -0.93881607 1.9156408 -514.77281 0 1222400 -514.77281 -514.77281 0.42074806 -0.032535649 1.0598321 0.23494773 -514.77281 0 1222500 -514.77281 -514.77281 0.028512913 0.072214662 -0.037206919 0.050530995 -514.77281 0 1222600 -514.77281 -514.77281 -0.00012507864 -0.00013153047 -0.00014442966 -9.9275805e-05 -514.77281 0 1222700 -514.77281 -514.77281 -7.5218281e-08 -7.5165157e-07 7.4895137e-07 -2.2295464e-07 -514.77281 0 1222762 -514.77281 -514.77281 -2.0246657e-10 -7.8853262e-09 -5.6203554e-09 1.2898282e-08 -514.77281 0 Loop time of 1.44443 on 1 procs for 612 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 = -514.76869289 -514.772812352 -514.772812352 Force two-norm initial, final = 1.13542 2.26109e-11 Force max component initial, final = 1.03405 1.0183e-11 Final line search alpha, max atom move = 1 1.0183e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2105 | 1.2105 | 1.2105 | 0.0 | 83.80 Neigh | 0.057899 | 0.057899 | 0.057899 | 0.0 | 4.01 Comm | 0.033109 | 0.033109 | 0.033109 | 0.0 | 2.29 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.05 Other | | 0.1421 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 1222762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222762 -514.86971 -514.86971 -266.3801 73.688974 296.75754 -1169.5868 -514.86971 0 1222800 -514.873 -514.873 35.304983 38.225975 38.955052 28.733923 -514.873 0 1222900 -514.87313 -514.87313 -9.9068775 -7.0809729 -7.2660613 -15.373598 -514.87313 0 1223000 -514.87314 -514.87314 3.1103524 4.828311 4.6987288 -0.19598274 -514.87314 0 1223100 -514.87314 -514.87314 0.35644431 -0.5067739 -0.42207858 1.9981854 -514.87314 0 1223200 -514.87314 -514.87314 0.38327676 0.55888764 0.42457872 0.16636393 -514.87314 0 1223300 -514.87314 -514.87314 -0.0061313078 0.051976271 0.061876345 -0.13224654 -514.87314 0 1223400 -514.87314 -514.87314 0.0019417022 0.0052367525 -0.002587509 0.0031758632 -514.87314 0 1223500 -514.87314 -514.87314 4.0350069e-06 -3.1881922e-05 8.4342462e-05 -4.0355519e-05 -514.87314 0 1223563 -514.87314 -514.87314 -1.6499158e-08 9.9075132e-08 1.1860552e-07 -2.6717812e-07 -514.87314 0 Loop time of 1.89608 on 1 procs for 801 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 = -514.869709495 -514.873141121 -514.873141121 Force two-norm initial, final = 1.00677 3.58989e-10 Force max component initial, final = 0.923637 2.1102e-10 Final line search alpha, max atom move = 1 2.1102e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4836 | 1.4836 | 1.4836 | 0.0 | 78.25 Neigh | 0.19478 | 0.19478 | 0.19478 | 0.0 | 10.27 Comm | 0.045386 | 0.045386 | 0.045386 | 0.0 | 2.39 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.012109 | 0.012109 | 0.012109 | 0.0 | 0.64 Other | | 0.16 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 Neighbor list builds = 186 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223563 -514.7778 -514.7778 305.55301 -270.43713 -60.612499 1247.7087 -514.7778 0 1223600 -514.78105 -514.78105 -10.094423 -74.257 -28.910173 72.883904 -514.78105 0 1223700 -514.78115 -514.78115 -7.474027 -12.031758 -8.2287796 -2.1615439 -514.78115 0 1223800 -514.78115 -514.78115 -0.68196237 -1.2050817 0.013135621 -0.85394103 -514.78115 0 1223900 -514.78115 -514.78115 -1.1714326 -0.27701581 -1.7689345 -1.4683475 -514.78115 0 1224000 -514.78115 -514.78115 -0.67391496 -0.25095888 0.32504952 -2.0958355 -514.78115 0 1224100 -514.78115 -514.78115 -0.010752238 0.018185127 -0.0057895757 -0.044652265 -514.78115 0 1224126 -514.78115 -514.78115 -0.0057245941 0.0025657523 -0.010215341 -0.0095241935 -514.78115 0 Loop time of 1.30619 on 1 procs for 563 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 = -514.777798141 -514.781147486 -514.781147486 Force two-norm initial, final = 1.05979 1.12679e-05 Force max component initial, final = 0.985178 8.06756e-06 Final line search alpha, max atom move = 1 8.06756e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0536 | 1.0536 | 1.0536 | 0.0 | 80.67 Neigh | 0.094871 | 0.094871 | 0.094871 | 0.0 | 7.26 Comm | 0.018905 | 0.018905 | 0.018905 | 0.0 | 1.45 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.05 Other | | 0.138 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20306 ave 20306 max 20306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20306 Ave neighs/atom = 175.052 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 : 1224126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224126 -514.70823 -514.70823 324.98638 -94.569901 -101.47004 1170.9991 -514.70823 0 1224200 -514.7109 -514.7109 2.4684572 -2.2983959 4.8964152 4.8073521 -514.7109 0 1224300 -514.71094 -514.71094 -1.2610798 -2.1784826 -0.3607402 -1.2440165 -514.71094 0 1224400 -514.71094 -514.71094 0.2821114 0.30565334 0.062541092 0.47813977 -514.71094 0 1224500 -514.71094 -514.71094 0.033954215 0.034806976 0.076464356 -0.0094086875 -514.71094 0 1224600 -514.71094 -514.71094 0.0031936391 0.0021081968 0.0046692633 0.0028034572 -514.71094 0 1224700 -514.71094 -514.71094 2.3061087e-05 1.3900937e-05 2.6342351e-05 2.8939974e-05 -514.71094 0 1224783 -514.71094 -514.71094 7.5733767e-10 4.3927351e-09 2.2770906e-09 -4.3978127e-09 -514.71094 0 Loop time of 1.40546 on 1 procs for 657 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 = -514.708228916 -514.710941546 -514.710941546 Force two-norm initial, final = 0.971738 1.62255e-11 Force max component initial, final = 0.924764 3.47278e-12 Final line search alpha, max atom move = 1 3.47278e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1733 | 1.1733 | 1.1733 | 0.0 | 83.48 Neigh | 0.080476 | 0.080476 | 0.080476 | 0.0 | 5.73 Comm | 0.020288 | 0.020288 | 0.020288 | 0.0 | 1.44 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.05 Other | | 0.1306 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 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 : 1224783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224783 -514.66474 -514.66474 336.84889 103.4206 -90.736444 997.86252 -514.66474 0 1224800 -514.66638 -514.66638 -68.356131 25.113727 -58.350792 -171.83133 -514.66638 0 1224900 -514.66667 -514.66667 -16.149611 -8.7767303 -38.825565 -0.84653754 -514.66667 0 1225000 -514.66668 -514.66668 -0.3488445 -3.5320155 0.81307803 1.672404 -514.66668 0 1225100 -514.66668 -514.66668 0.39931 0.62570204 0.21019378 0.36203418 -514.66668 0 1225200 -514.66668 -514.66668 -0.011772318 -0.024771805 -0.012054729 0.0015095806 -514.66668 0 1225219 -514.66668 -514.66668 -0.0045415726 0.014380837 0.003584008 -0.031589563 -514.66668 0 Loop time of 0.915625 on 1 procs for 436 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 = -514.664743524 -514.66667877 -514.66667877 Force two-norm initial, final = 0.827051 2.90554e-05 Force max component initial, final = 0.788186 2.49512e-05 Final line search alpha, max atom move = 1 2.49512e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75712 | 0.75712 | 0.75712 | 0.0 | 82.69 Neigh | 0.028283 | 0.028283 | 0.028283 | 0.0 | 3.09 Comm | 0.027726 | 0.027726 | 0.027726 | 0.0 | 3.03 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.05 Other | | 0.102 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 1225219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225219 -514.64694 -514.64694 240.73651 141.2002 -48.888801 629.89813 -514.64694 0 1225300 -514.64789 -514.64789 26.160658 9.439289 47.465302 21.577383 -514.64789 0 1225400 -514.6479 -514.6479 -0.71434632 -1.6757679 3.8865174 -4.3537884 -514.6479 0 1225500 -514.6479 -514.6479 -0.018168255 -0.013896174 -0.013855287 -0.026753305 -514.6479 0 1225600 -514.6479 -514.6479 3.9873188e-06 -1.6899395e-05 3.4476099e-05 -5.6147479e-06 -514.6479 0 1225700 -514.6479 -514.6479 4.8583523e-09 1.5909228e-08 8.9907946e-09 -1.0324966e-08 -514.6479 0 1225718 -514.6479 -514.6479 4.5372318e-08 -1.5376259e-08 6.5952563e-08 8.5540649e-08 -514.6479 0 Loop time of 0.999448 on 1 procs for 499 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 = -514.6469385 -514.647900032 -514.647900032 Force two-norm initial, final = 0.533474 8.66446e-11 Force max component initial, final = 0.497641 6.75803e-11 Final line search alpha, max atom move = 1 6.75803e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8321 | 0.8321 | 0.8321 | 0.0 | 83.26 Neigh | 0.042406 | 0.042406 | 0.042406 | 0.0 | 4.24 Comm | 0.032687 | 0.032687 | 0.032687 | 0.0 | 3.27 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.05 Other | | 0.09169 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 1225718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225718 -514.65004 -514.65004 22.623399 -22.204554 9.2054714 80.869281 -514.65004 0 1225800 -514.65026 -514.65026 1.6762742 5.3653942 -0.17096464 -0.16560693 -514.65026 0 1225900 -514.65027 -514.65027 -2.9481324 -6.4970193 -4.3790498 2.031672 -514.65027 0 1226000 -514.65027 -514.65027 0.57696322 1.2283251 0.83768379 -0.33511927 -514.65027 0 1226100 -514.65027 -514.65027 -0.52153318 -1.7948356 0.051488143 0.17874789 -514.65027 0 1226200 -514.65027 -514.65027 -0.02161994 -0.031930606 -0.027997984 -0.0049312297 -514.65027 0 1226234 -514.65027 -514.65027 -0.020598149 0.077647285 -0.0026113852 -0.13683035 -514.65027 0 Loop time of 1.10393 on 1 procs for 516 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 = -514.650037309 -514.650268426 -514.650268426 Force two-norm initial, final = 0.100723 0.000124766 Force max component initial, final = 0.0638987 0.000108115 Final line search alpha, max atom move = 1 0.000108115 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92739 | 0.92739 | 0.92739 | 0.0 | 84.01 Neigh | 0.019242 | 0.019242 | 0.019242 | 0.0 | 1.74 Comm | 0.031488 | 0.031488 | 0.031488 | 0.0 | 2.85 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.05 Other | | 0.1252 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 1226234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226234 -514.6724 -514.6724 -162.7822 -151.78921 67.924659 -404.48204 -514.6724 0 1226300 -514.67297 -514.67297 5.304783 -7.3689082 6.6065986 16.676659 -514.67297 0 1226400 -514.67298 -514.67298 -0.88077548 -0.19375007 0.86451977 -3.3130961 -514.67298 0 1226500 -514.67298 -514.67298 -1.4311476 -5.5055312 -0.16061083 1.3726994 -514.67298 0 1226600 -514.67298 -514.67298 -0.14027957 -0.13705656 -0.11975858 -0.16402357 -514.67298 0 1226700 -514.67298 -514.67298 0.046275993 0.11575806 0.13453974 -0.11146982 -514.67298 0 1226704 -514.67298 -514.67298 0.0021308613 0.021825665 0.0069409721 -0.022374053 -514.67298 0 Loop time of 0.818197 on 1 procs for 470 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 = -514.672398481 -514.67298111 -514.67298111 Force two-norm initial, final = 0.370244 3.15898e-05 Force max component initial, final = 0.319605 1.76787e-05 Final line search alpha, max atom move = 1 1.76787e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70245 | 0.70245 | 0.70245 | 0.0 | 85.85 Neigh | 0.031716 | 0.031716 | 0.031716 | 0.0 | 3.88 Comm | 0.013558 | 0.013558 | 0.013558 | 0.0 | 1.66 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.05 Other | | 0.06994 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 1226704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226704 -514.71731 -514.71731 -217.46608 -82.883724 115.28273 -684.79723 -514.71731 0 1226800 -514.7186 -514.7186 -0.50182514 0.4230695 -0.67277957 -1.2557653 -514.7186 0 1226900 -514.7186 -514.7186 -0.34957166 -0.7264239 1.5473738 -1.8696649 -514.7186 0 1227000 -514.7186 -514.7186 -0.00011764348 -4.4830703e-05 -6.6563855e-05 -0.00024153589 -514.7186 0 1227100 -514.7186 -514.7186 1.3289745e-05 3.6812492e-05 3.8722277e-05 -3.5665534e-05 -514.7186 0 1227181 -514.7186 -514.7186 5.0420785e-08 2.7713094e-08 -5.6957067e-09 1.2924497e-07 -514.7186 0 Loop time of 0.975443 on 1 procs for 477 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 = -514.717307731 -514.71860478 -514.71860478 Force two-norm initial, final = 0.587688 1.30788e-10 Force max component initial, final = 0.541047 1.02116e-10 Final line search alpha, max atom move = 1 1.02116e-10 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85954 | 0.85954 | 0.85954 | 0.0 | 88.12 Neigh | 0.033792 | 0.033792 | 0.033792 | 0.0 | 3.46 Comm | 0.025799 | 0.025799 | 0.025799 | 0.0 | 2.64 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.04 Other | | 0.0558 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20294 ave 20294 max 20294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20294 Ave neighs/atom = 174.948 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 : 1227181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227181 -514.7849 -514.7849 -187.44591 116.32867 132.6194 -811.28581 -514.7849 0 1227200 -514.78663 -514.78663 41.527428 49.391484 -111.64629 186.83709 -514.78663 0 1227300 -514.78677 -514.78677 1.0351902 0.27196935 3.6898004 -0.85619924 -514.78677 0 1227400 -514.78677 -514.78677 0.22450853 0.07735801 0.77278446 -0.17661688 -514.78677 0 1227500 -514.78677 -514.78677 0.073511834 0.084964752 -0.0032691839 0.13883993 -514.78677 0 1227600 -514.78677 -514.78677 -0.00065795389 -0.00028658123 1.6477216e-05 -0.0017037577 -514.78677 0 1227700 -514.78677 -514.78677 4.3660031e-05 4.7539556e-05 3.5837185e-05 4.7603353e-05 -514.78677 0 1227730 -514.78677 -514.78677 9.5611384e-05 9.9086386e-05 9.0096956e-05 9.7650811e-05 -514.78677 0 Loop time of 1.11398 on 1 procs for 549 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 = -514.784904893 -514.786767448 -514.786767448 Force two-norm initial, final = 0.699698 1.31131e-07 Force max component initial, final = 0.640903 7.8268e-08 Final line search alpha, max atom move = 1 7.8268e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93775 | 0.93775 | 0.93775 | 0.0 | 84.18 Neigh | 0.034317 | 0.034317 | 0.034317 | 0.0 | 3.08 Comm | 0.015752 | 0.015752 | 0.015752 | 0.0 | 1.41 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.020578 | 0.020578 | 0.020578 | 0.0 | 1.85 Other | | 0.1055 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20310 ave 20310 max 20310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20310 Ave neighs/atom = 175.086 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 : 1227730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227730 -514.87093 -514.87093 -205.87658 234.95676 88.429219 -941.01572 -514.87093 0 1227800 -514.87341 -514.87341 19.069335 2.1203217 -16.529426 71.617109 -514.87341 0 1227900 -514.87347 -514.87347 0.24311541 -0.73683623 0.51930578 0.94687667 -514.87347 0 1228000 -514.87347 -514.87347 0.25585428 0.49229663 -0.44698564 0.72225185 -514.87347 0 1228100 -514.87347 -514.87347 0.0023022629 0.046158266 -0.056617452 0.017365974 -514.87347 0 1228200 -514.87347 -514.87347 6.3215098e-07 -1.9403166e-06 -5.0567207e-07 4.3424416e-06 -514.87347 0 1228217 -514.87347 -514.87347 -1.545929e-07 -9.4927668e-08 -2.2230762e-07 -1.4654341e-07 -514.87347 0 Loop time of 1.06801 on 1 procs for 487 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 = -514.87092507 -514.873470906 -514.873470906 Force two-norm initial, final = 0.820336 2.41208e-09 Force max component initial, final = 0.743312 8.16344e-10 Final line search alpha, max atom move = 1 8.16344e-10 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86093 | 0.86093 | 0.86093 | 0.0 | 80.61 Neigh | 0.082747 | 0.082747 | 0.082747 | 0.0 | 7.75 Comm | 0.040899 | 0.040899 | 0.040899 | 0.0 | 3.83 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.04 Other | | 0.08288 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 Neighbor list builds = 114 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 : 1228217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228217 -514.9709 -514.9709 -261.35153 291.60716 9.6703607 -1085.3321 -514.9709 0 1228300 -514.97425 -514.97425 -14.740946 30.909061 -29.696628 -45.435271 -514.97425 0 1228400 -514.97428 -514.97428 -1.7262131 -0.19936128 1.7511352 -6.7304133 -514.97428 0 1228500 -514.97429 -514.97429 0.64739683 0.59294993 0.76686515 0.58237541 -514.97429 0 1228600 -514.97429 -514.97429 -0.012203684 -0.011957034 -0.010700056 -0.013953963 -514.97429 0 1228632 -514.97429 -514.97429 -7.1769886e-06 -0.00013538383 0.00011906257 -5.2097086e-06 -514.97429 0 Loop time of 0.89962 on 1 procs for 415 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 = -514.970903084 -514.974285533 -514.974285533 Force two-norm initial, final = 0.94536 2.59221e-07 Force max component initial, final = 0.857219 1.06904e-07 Final line search alpha, max atom move = 1 1.06904e-07 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75783 | 0.75783 | 0.75783 | 0.0 | 84.24 Neigh | 0.092239 | 0.092239 | 0.092239 | 0.0 | 10.25 Comm | 0.013495 | 0.013495 | 0.013495 | 0.0 | 1.50 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.05 Other | | 0.03555 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 1228632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228632 -515.07952 -515.07952 -274.97075 419.12679 -44.073112 -1199.9659 -515.07952 0 1228700 -515.08349 -515.08349 5.9047613 -7.1827457 11.297286 13.599744 -515.08349 0 1228800 -515.08353 -515.08353 -3.9248568 1.4477297 -5.5898818 -7.6324183 -515.08353 0 1228900 -515.08353 -515.08353 -0.16697567 -0.079633932 -0.10876526 -0.31252782 -515.08353 0 1229000 -515.08353 -515.08353 -0.016435565 -0.066544542 0.040933191 -0.023695342 -515.08353 0 1229100 -515.08353 -515.08353 0.0018198201 0.0016027188 0.0015413296 0.0023154118 -515.08353 0 1229200 -515.08353 -515.08353 9.1194195e-06 -7.1702691e-06 2.6732752e-05 7.7957754e-06 -515.08353 0 1229300 -515.08353 -515.08353 1.1455689e-07 -8.2329509e-08 7.3537978e-08 3.5246219e-07 -515.08353 0 1229333 -515.08353 -515.08353 5.416716e-08 5.0424197e-08 3.2207384e-08 7.98699e-08 -515.08353 0 Loop time of 1.18009 on 1 procs for 701 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 = -515.07952134 -515.083527228 -515.083527228 Force two-norm initial, final = 1.0627 7.96842e-11 Force max component initial, final = 0.947639 6.30844e-11 Final line search alpha, max atom move = 1 6.30844e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0032 | 1.0032 | 1.0032 | 0.0 | 85.01 Neigh | 0.059636 | 0.059636 | 0.059636 | 0.0 | 5.05 Comm | 0.02137 | 0.02137 | 0.02137 | 0.0 | 1.81 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.06 Other | | 0.09504 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 1229333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229333 -515.18889 -515.18889 -227.22713 596.28 -39.347679 -1238.6137 -515.18889 0 1229400 -515.19298 -515.19298 8.2923221 4.8443767 -45.241185 65.273774 -515.19298 0 1229500 -515.19305 -515.19305 -13.478339 -12.79223 -12.456658 -15.186128 -515.19305 0 1229600 -515.19308 -515.19308 -5.6539424 0.33802455 -0.24361422 -17.056238 -515.19308 0 1229700 -515.19308 -515.19308 0.33110159 0.3004829 0.32565974 0.36716213 -515.19308 0 1229800 -515.19308 -515.19308 -0.083939936 0.23522971 -0.43515754 -0.051891978 -515.19308 0 1229831 -515.19308 -515.19308 0.052511522 0.050549094 0.036872415 0.070113058 -515.19308 0 Loop time of 1.17351 on 1 procs for 498 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 = -515.188885328 -515.193079606 -515.193079606 Force two-norm initial, final = 1.13964 7.76988e-05 Force max component initial, final = 0.978034 5.53747e-05 Final line search alpha, max atom move = 1 5.53747e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78748 | 0.78748 | 0.78748 | 0.0 | 67.10 Neigh | 0.23176 | 0.23176 | 0.23176 | 0.0 | 19.75 Comm | 0.060454 | 0.060454 | 0.060454 | 0.0 | 5.15 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.016635 | 0.016635 | 0.016635 | 0.0 | 1.42 Other | | 0.07706 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 270 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229831 -515.2885 -515.2885 -193.56383 656.03506 -19.536018 -1217.1905 -515.2885 0 1229900 -515.29245 -515.29245 98.500673 81.656204 134.74511 79.100708 -515.29245 0 1230000 -515.29255 -515.29255 5.6707924 21.188605 7.7365012 -11.912729 -515.29255 0 1230100 -515.29257 -515.29257 0.34614697 2.2540843 -0.69713144 -0.51851189 -515.29257 0 1230200 -515.29257 -515.29257 -0.87501389 -0.081745696 0.58618914 -3.1294851 -515.29257 0 1230300 -515.29257 -515.29257 0.075295285 0.1041575 0.079581883 0.042146474 -515.29257 0 1230400 -515.29257 -515.29257 0.00025086397 0.00014119036 0.00021687753 0.00039452404 -515.29257 0 1230428 -515.29257 -515.29257 0.001088557 0.00080985284 0.0010165192 0.001439299 -515.29257 0 Loop time of 1.31917 on 1 procs for 597 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 = -515.288497441 -515.292566962 -515.292566962 Force two-norm initial, final = 1.14047 1.53317e-06 Force max component initial, final = 0.961026 1.13668e-06 Final line search alpha, max atom move = 1 1.13668e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0403 | 1.0403 | 1.0403 | 0.0 | 78.86 Neigh | 0.1312 | 0.1312 | 0.1312 | 0.0 | 9.95 Comm | 0.034112 | 0.034112 | 0.034112 | 0.0 | 2.59 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.04 Other | | 0.1128 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 128 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 : 1230428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230428 -515.36839 -515.36839 -235.77378 511.77803 -29.338503 -1189.7609 -515.36839 0 1230500 -515.37222 -515.37222 1.7808246 20.480956 2.5846182 -17.7231 -515.37222 0 1230600 -515.3723 -515.3723 -0.48433258 1.5783045 3.7734656 -6.8047679 -515.3723 0 1230700 -515.3723 -515.3723 1.8503948 -0.78343336 -0.10495567 6.4395733 -515.3723 0 1230800 -515.3723 -515.3723 -0.041044309 -0.094245196 -0.052643869 0.023756138 -515.3723 0 1230900 -515.3723 -515.3723 0.079110653 0.14320945 0.1173624 -0.023239891 -515.3723 0 1230927 -515.3723 -515.3723 0.0017588383 0.017641127 0.0075738899 -0.019938502 -515.3723 0 Loop time of 0.682891 on 1 procs for 499 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 = -515.368387975 -515.372298611 -515.372298611 Force two-norm initial, final = 1.06826 2.51668e-05 Force max component initial, final = 0.939295 1.57446e-05 Final line search alpha, max atom move = 1 1.57446e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49406 | 0.49406 | 0.49406 | 0.0 | 72.35 Neigh | 0.086894 | 0.086894 | 0.086894 | 0.0 | 12.72 Comm | 0.02632 | 0.02632 | 0.02632 | 0.0 | 3.85 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.07 Other | | 0.07504 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 Neighbor list builds = 132 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230927 -515.42235 -515.42235 -315.0652 267.73202 -87.981556 -1124.9461 -515.42235 0 1231000 -515.42577 -515.42577 4.9719826 21.080933 9.5449939 -15.709979 -515.42577 0 1231100 -515.42586 -515.42586 2.9038614 2.5055303 0.49297461 5.7130794 -515.42586 0 1231200 -515.42586 -515.42586 -1.009006 -0.27593518 -2.0467977 -0.70428508 -515.42586 0 1231300 -515.42586 -515.42586 -0.003493562 0.038763988 -0.048267936 -0.00097673721 -515.42586 0 1231400 -515.42586 -515.42586 -0.0053304202 -0.0091395883 -0.0015491002 -0.0053025721 -515.42586 0 1231500 -515.42586 -515.42586 -3.1781598e-05 -6.9906555e-05 -8.6685461e-05 6.124722e-05 -515.42586 0 1231516 -515.42586 -515.42586 -4.7239103e-06 -7.3391819e-05 2.1223475e-05 3.7996613e-05 -515.42586 0 Loop time of 0.780667 on 1 procs for 589 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 = -515.422348228 -515.425856557 -515.425856557 Force two-norm initial, final = 0.957403 6.85995e-08 Force max component initial, final = 0.888022 5.79129e-08 Final line search alpha, max atom move = 1 5.79129e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61011 | 0.61011 | 0.61011 | 0.0 | 78.15 Neigh | 0.058447 | 0.058447 | 0.058447 | 0.0 | 7.49 Comm | 0.047738 | 0.047738 | 0.047738 | 0.0 | 6.12 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.07 Other | | 0.06368 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 Neighbor list builds = 100 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 : 1231516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231516 -515.44479 -515.44479 -225.61199 162.92636 -149.83844 -689.9239 -515.44479 0 1231600 -515.44649 -515.44649 17.449817 19.081218 31.655636 1.6125956 -515.44649 0 1231700 -515.44654 -515.44654 4.3585362 1.2631012 -1.5716774 13.384185 -515.44654 0 1231800 -515.44655 -515.44655 -4.4108431 -7.1805996 -6.9108498 0.85892009 -515.44655 0 1231900 -515.44656 -515.44656 -2.5143747 -9.326687 0.56877359 1.2147892 -515.44656 0 1232000 -515.44656 -515.44656 -1.2184798 -0.9194325 -3.9184959 1.182489 -515.44656 0 1232100 -515.44656 -515.44656 -0.093330522 -0.055406496 -0.06513989 -0.15944518 -515.44656 0 1232200 -515.44656 -515.44656 -0.096904207 -0.36197128 0.17513255 -0.10387389 -515.44656 0 1232300 -515.44656 -515.44656 0.00072107384 -0.0087571534 0.011560643 -0.00064026798 -515.44656 0 1232400 -515.44656 -515.44656 2.2535875e-05 0.000116255 -5.3049586e-05 4.402208e-06 -515.44656 0 1232500 -515.44656 -515.44656 6.8485007e-07 5.409178e-07 1.4755567e-06 3.8075691e-08 -515.44656 0 1232600 -515.44656 -515.44656 3.0103914e-08 -4.2143464e-08 5.5812075e-08 7.6643131e-08 -515.44656 0 1232639 -515.44656 -515.44656 -1.0998733e-08 -4.1941564e-09 -1.3377951e-08 -1.5424092e-08 -515.44656 0 Loop time of 2.31294 on 1 procs for 1123 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 = -515.444790523 -515.446557166 -515.446557166 Force two-norm initial, final = 0.603138 2.86721e-11 Force max component initial, final = 0.544525 1.21743e-11 Final line search alpha, max atom move = 1 1.21743e-11 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7965 | 1.7965 | 1.7965 | 0.0 | 77.67 Neigh | 0.21603 | 0.21603 | 0.21603 | 0.0 | 9.34 Comm | 0.056123 | 0.056123 | 0.056123 | 0.0 | 2.43 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.05 Other | | 0.2429 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 Neighbor list builds = 229 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232639 -515.42744 -515.42744 60.503448 170.72195 -132.63434 143.42274 -515.42744 0 1232700 -515.42852 -515.42852 -3.2107125 -0.90971778 -10.429632 1.7072117 -515.42852 0 1232800 -515.42856 -515.42856 -4.8095808 -4.9479202 7.2454999 -16.726322 -515.42856 0 1232900 -515.42857 -515.42857 0.090285283 0.00062063467 1.1594512 -0.88921595 -515.42857 0 1233000 -515.42857 -515.42857 0.0092274294 0.068873443 -0.043455207 0.0022640521 -515.42857 0 1233100 -515.42857 -515.42857 3.471104e-06 3.3816452e-05 6.2385365e-05 -8.5788506e-05 -515.42857 0 1233101 -515.42857 -515.42857 3.0057223e-05 -0.00054021517 0.00032313292 0.00030725392 -515.42857 0 Loop time of 0.479374 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 = -515.427437171 -515.42856603 -515.42856603 Force two-norm initial, final = 0.269012 5.64745e-07 Force max component initial, final = 0.134725 4.26301e-07 Final line search alpha, max atom move = 1 4.26301e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39863 | 0.39863 | 0.39863 | 0.0 | 83.16 Neigh | 0.028198 | 0.028198 | 0.028198 | 0.0 | 5.88 Comm | 0.013927 | 0.013927 | 0.013927 | 0.0 | 2.91 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.08 Other | | 0.03812 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 1233101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233101 -515.37038 -515.37038 344.89586 137.28153 -68.541369 965.94743 -515.37038 0 1233200 -515.37396 -515.37396 -10.218757 -11.579885 1.3447313 -20.421117 -515.37396 0 1233300 -515.37396 -515.37396 -0.2335135 -0.076238042 -0.24656231 -0.37774016 -515.37396 0 1233400 -515.37396 -515.37396 -0.0059267851 -0.0055466685 -0.0052464575 -0.0069872293 -515.37396 0 1233500 -515.37396 -515.37396 -0.00014461604 -0.00031153644 -0.00031292466 0.00019061298 -515.37396 0 1233538 -515.37396 -515.37396 -1.0124667e-05 -2.4276301e-05 -1.4068219e-05 7.9705202e-06 -515.37396 0 Loop time of 0.666152 on 1 procs for 437 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 = -515.370375661 -515.373962099 -515.373962099 Force two-norm initial, final = 0.837997 2.31365e-08 Force max component initial, final = 0.762305 1.91627e-08 Final line search alpha, max atom move = 1 1.91627e-08 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55191 | 0.55191 | 0.55191 | 0.0 | 82.85 Neigh | 0.025971 | 0.025971 | 0.025971 | 0.0 | 3.90 Comm | 0.041797 | 0.041797 | 0.041797 | 0.0 | 6.27 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.07 Other | | 0.04595 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1233538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233538 -515.28484 -515.28484 426.82781 -61.389388 -42.465729 1384.3386 -515.28484 0 1233600 -515.29079 -515.29079 34.734846 61.856071 12.919856 29.428611 -515.29079 0 1233700 -515.29082 -515.29082 -0.081951312 -6.6647101 -1.5268815 7.9457376 -515.29082 0 1233800 -515.29082 -515.29082 -0.32013836 1.1396081 0.54484723 -2.6448705 -515.29082 0 1233900 -515.29082 -515.29082 -0.0007650949 -0.17319608 0.038780437 0.13212036 -515.29082 0 1234000 -515.29082 -515.29082 -0.014116028 0.07778602 -0.032648819 -0.087485286 -515.29082 0 1234100 -515.29082 -515.29082 1.4022858e-05 0.00010984564 -1.0247892e-06 -6.6752275e-05 -515.29082 0 1234200 -515.29082 -515.29082 4.7484729e-08 3.7616335e-07 5.6037713e-07 -7.940863e-07 -515.29082 0 1234300 -515.29082 -515.29082 -2.4489609e-08 -2.3932392e-08 -2.7395637e-08 -2.2140797e-08 -515.29082 0 1234305 -515.29082 -515.29082 2.2717759e-08 -1.5079334e-08 7.1309047e-08 1.1923564e-08 -515.29082 0 Loop time of 1.09921 on 1 procs for 767 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 = -515.284844946 -515.290822886 -515.290822886 Force two-norm initial, final = 1.17488 6.64417e-11 Force max component initial, final = 1.0927 5.62968e-11 Final line search alpha, max atom move = 1 5.62968e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97748 | 0.97748 | 0.97748 | 0.0 | 88.93 Neigh | 0.024438 | 0.024438 | 0.024438 | 0.0 | 2.22 Comm | 0.027613 | 0.027613 | 0.027613 | 0.0 | 2.51 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.07 Other | | 0.06878 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 53 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 : 1234305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234305 -515.17895 -515.17895 298.17232 -421.90806 -104.29634 1420.7214 -515.17895 0 1234400 -515.18495 -515.18495 -1.3332258 -5.1410106 -5.9463741 7.0877072 -515.18495 0 1234500 -515.18496 -515.18496 -2.0047409 -1.1236931 -3.40127 -1.4892597 -515.18496 0 1234600 -515.18496 -515.18496 0.0016968797 0.0085138086 0.0073574861 -0.010780656 -515.18496 0 1234700 -515.18496 -515.18496 8.638563e-06 -6.141517e-05 -6.177607e-05 0.00014910693 -515.18496 0 1234800 -515.18496 -515.18496 -8.5871071e-08 -1.8373756e-07 -7.580744e-08 1.9317933e-09 -515.18496 0 1234818 -515.18496 -515.18496 -1.8719124e-08 -2.2730869e-08 -1.4472794e-08 -1.895371e-08 -515.18496 0 Loop time of 1.17206 on 1 procs for 513 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 = -515.17895187 -515.18496301 -515.18496301 Force two-norm initial, final = 1.25243 3.54231e-11 Force max component initial, final = 1.12166 1.7953e-11 Final line search alpha, max atom move = 1 1.7953e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91727 | 0.91727 | 0.91727 | 0.0 | 78.26 Neigh | 0.10307 | 0.10307 | 0.10307 | 0.0 | 8.79 Comm | 0.042376 | 0.042376 | 0.042376 | 0.0 | 3.62 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.05 Other | | 0.1086 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1234818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234818 -515.05667 -515.05667 134.08132 -754.66363 -197.19978 1354.1074 -515.05667 0 1234900 -515.06203 -515.06203 -17.141472 -51.348452 16.781161 -16.857125 -515.06203 0 1235000 -515.06204 -515.06204 -2.1550924 0.31312056 -1.5076297 -5.2707679 -515.06204 0 1235100 -515.06204 -515.06204 -1.2701603 -0.12971567 -2.6923666 -0.98839853 -515.06204 0 1235200 -515.06204 -515.06204 0.26236991 0.30541817 0.27992575 0.20176581 -515.06204 0 1235300 -515.06204 -515.06204 -0.034790088 -0.049897504 -0.0095351611 -0.0449376 -515.06204 0 1235400 -515.06204 -515.06204 -0.0011654029 -0.0024427922 -0.0004562518 -0.00059716472 -515.06204 0 1235500 -515.06204 -515.06204 -1.9138126e-06 -7.3198651e-06 -1.1383718e-05 1.2962145e-05 -515.06204 0 1235586 -515.06204 -515.06204 -3.4584172e-07 -2.631863e-07 -4.3904874e-07 -3.3529011e-07 -515.06204 0 Loop time of 1.4397 on 1 procs for 768 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 = -515.05666511 -515.062036912 -515.062036912 Force two-norm initial, final = 1.30418 5.7525e-10 Force max component initial, final = 1.06922 3.46687e-10 Final line search alpha, max atom move = 1 3.46687e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.266 | 1.266 | 1.266 | 0.0 | 87.94 Neigh | 0.037927 | 0.037927 | 0.037927 | 0.0 | 2.63 Comm | 0.036238 | 0.036238 | 0.036238 | 0.0 | 2.52 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.06 Other | | 0.09852 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1235586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235586 -514.92566 -514.92566 76.708229 -846.88472 -245.43089 1322.4403 -514.92566 0 1235600 -514.93035 -514.93035 -39.966609 -15.56578 -57.806631 -46.527416 -514.93035 0 1235700 -514.93067 -514.93067 -7.8633808 -4.6146475 -11.868885 -7.1066098 -514.93067 0 1235800 -514.93068 -514.93068 -0.09963373 -0.018349191 -0.17154646 -0.10900554 -514.93068 0 1235850 -514.93068 -514.93068 -0.03577345 -0.051789891 -0.023609002 -0.031921456 -514.93068 0 Loop time of 0.652004 on 1 procs for 264 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 = -514.925662616 -514.930682108 -514.930682108 Force two-norm initial, final = 1.32122 6.08828e-05 Force max component initial, final = 1.04428 4.09112e-05 Final line search alpha, max atom move = 1 4.09112e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49481 | 0.49481 | 0.49481 | 0.0 | 75.89 Neigh | 0.045268 | 0.045268 | 0.045268 | 0.0 | 6.94 Comm | 0.021976 | 0.021976 | 0.021976 | 0.0 | 3.37 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.04 Other | | 0.08959 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 1235850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235850 -514.79608 -514.79608 140.13392 -677.87479 -244.04507 1342.3216 -514.79608 0 1235900 -514.80091 -514.80091 17.001761 8.2895905 11.295657 31.420036 -514.80091 0 1236000 -514.80098 -514.80098 1.6500071 0.65337755 3.7355235 0.56112037 -514.80098 0 1236100 -514.80098 -514.80098 -0.10765041 -0.076021217 -0.023684053 -0.22324595 -514.80098 0 1236200 -514.80098 -514.80098 -0.060543871 -0.10196184 0.093065014 -0.17273479 -514.80098 0 1236300 -514.80098 -514.80098 0.0005102325 -0.0004565181 0.0012667795 0.00072043608 -514.80098 0 1236356 -514.80098 -514.80098 0.00054132369 0.00084886226 0.00078929309 -1.4184265e-05 -514.80098 0 Loop time of 1.1555 on 1 procs for 506 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 = -514.7960791 -514.80098193 -514.80098193 Force two-norm initial, final = 1.27038 9.17567e-07 Force max component initial, final = 1.06001 6.70555e-07 Final line search alpha, max atom move = 1 6.70555e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9531 | 0.9531 | 0.9531 | 0.0 | 82.48 Neigh | 0.092098 | 0.092098 | 0.092098 | 0.0 | 7.97 Comm | 0.032315 | 0.032315 | 0.032315 | 0.0 | 2.80 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.05 Other | | 0.07733 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 1236356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236356 -514.67736 -514.67736 218.70584 -431.39313 -234.67952 1322.1902 -514.67736 0 1236400 -514.68176 -514.68176 3.343705 3.7095669 -1.2434548 7.565003 -514.68176 0 1236500 -514.68186 -514.68186 -1.9691593 -1.6471824 -1.2134017 -3.0468937 -514.68186 0 1236600 -514.68186 -514.68186 -0.13987488 0.087886793 -0.4432201 -0.064291317 -514.68186 0 1236658 -514.68186 -514.68186 -0.097417449 -0.11604752 -0.084931551 -0.091273276 -514.68186 0 Loop time of 0.651431 on 1 procs for 302 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 = -514.677356594 -514.681860325 -514.681860325 Force two-norm initial, final = 1.17952 0.000141238 Force max component initial, final = 1.0442 9.16742e-05 Final line search alpha, max atom move = 1 9.16742e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52584 | 0.52584 | 0.52584 | 0.0 | 80.72 Neigh | 0.065501 | 0.065501 | 0.065501 | 0.0 | 10.05 Comm | 0.010671 | 0.010671 | 0.010671 | 0.0 | 1.64 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.01 Modify | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.04 Other | | 0.04908 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 1236658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236658 -514.57665 -514.57665 266.92696 -241.73202 -236.03742 1278.5503 -514.57665 0 1236700 -514.58043 -514.58043 -39.673945 -68.249492 -2.0112134 -48.76113 -514.58043 0 1236800 -514.58058 -514.58058 -1.4848495 -2.1864273 -0.28885914 -1.979262 -514.58058 0 1236900 -514.58058 -514.58058 0.24209395 0.47911339 -1.1384058 1.3855743 -514.58058 0 1237000 -514.58058 -514.58058 0.10854658 -0.22364499 0.57174452 -0.022459802 -514.58058 0 1237100 -514.58058 -514.58058 0.0090144129 0.010117703 -0.0028475682 0.019773104 -514.58058 0 1237200 -514.58058 -514.58058 0.0016106187 0.0034149428 0.0027180441 -0.0013011307 -514.58058 0 1237300 -514.58058 -514.58058 4.3790283e-05 0.000114318 9.4010286e-05 -7.6957433e-05 -514.58058 0 1237400 -514.58058 -514.58058 -5.5038051e-07 -1.2793374e-05 -2.3928e-06 1.3535033e-05 -514.58058 0 1237434 -514.58058 -514.58058 2.7018808e-09 -1.9764926e-07 -7.5067298e-08 2.808222e-07 -514.58058 0 Loop time of 1.17912 on 1 procs for 776 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 = -514.576651965 -514.580581647 -514.580581647 Force two-norm initial, final = 1.10224 2.79294e-10 Force max component initial, final = 1.00988 2.21785e-10 Final line search alpha, max atom move = 1 2.21785e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0159 | 1.0159 | 1.0159 | 0.0 | 86.15 Neigh | 0.029992 | 0.029992 | 0.029992 | 0.0 | 2.54 Comm | 0.023129 | 0.023129 | 0.023129 | 0.0 | 1.96 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.07 Other | | 0.1092 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1237434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237434 -514.50023 -514.50023 274.90074 -122.90014 -241.20794 1188.8103 -514.50023 0 1237500 -514.5034 -514.5034 -2.3221078 -2.0784947 9.5138062 -14.401635 -514.5034 0 1237600 -514.50342 -514.50342 -7.0827829 -7.0872518 -4.4610162 -9.7000806 -514.50342 0 1237700 -514.50342 -514.50342 0.48943818 0.62059524 0.16083261 0.6868867 -514.50342 0 1237778 -514.50342 -514.50342 0.066597301 0.11520639 0.014179226 0.070406289 -514.50342 0 Loop time of 0.370152 on 1 procs for 344 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 = -514.500230785 -514.503419526 -514.503419526 Force two-norm initial, final = 1.01061 0.00016999 Force max component initial, final = 0.939169 9.10319e-05 Final line search alpha, max atom move = 1 9.10319e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31016 | 0.31016 | 0.31016 | 0.0 | 83.79 Neigh | 0.018754 | 0.018754 | 0.018754 | 0.0 | 5.07 Comm | 0.010487 | 0.010487 | 0.010487 | 0.0 | 2.83 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.09 Other | | 0.03035 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 1237778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237778 -514.45166 -514.45166 242.59409 -41.440766 -223.7173 992.94035 -514.45166 0 1237800 -514.45355 -514.45355 -119.29659 -114.37712 -67.402764 -176.10989 -514.45355 0 1237900 -514.45378 -514.45378 -0.21026776 0.59659928 -0.51624125 -0.71116129 -514.45378 0 1238000 -514.45378 -514.45378 0.012501521 0.0072354954 -0.019967314 0.05023638 -514.45378 0 1238100 -514.45378 -514.45378 0.31864102 0.15066729 0.20928146 0.59597432 -514.45378 0 1238200 -514.45378 -514.45378 0.00076402152 0.0074773723 0.0048404372 -0.010025745 -514.45378 0 1238249 -514.45378 -514.45378 0.00026185567 0.0001890275 5.923503e-05 0.00053730448 -514.45378 0 Loop time of 0.842792 on 1 procs for 471 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 = -514.451662511 -514.453779955 -514.453779955 Force two-norm initial, final = 0.83996 4.61519e-07 Force max component initial, final = 0.784584 4.24529e-07 Final line search alpha, max atom move = 1 4.24529e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74741 | 0.74741 | 0.74741 | 0.0 | 88.68 Neigh | 0.027174 | 0.027174 | 0.027174 | 0.0 | 3.22 Comm | 0.014823 | 0.014823 | 0.014823 | 0.0 | 1.76 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.06 Other | | 0.05279 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1238249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238249 -514.42825 -514.42825 136.00871 -38.678288 -162.81473 609.51913 -514.42825 0 1238300 -514.4291 -514.4291 -34.877274 -26.452841 -47.178546 -31.000436 -514.4291 0 1238400 -514.42913 -514.42913 0.75251304 1.8026008 0.34020279 0.11473554 -514.42913 0 1238500 -514.42913 -514.42913 0.98048229 1.6053796 0.48940775 0.8466595 -514.42913 0 1238600 -514.42913 -514.42913 0.24480802 0.22843204 0.14330582 0.3626862 -514.42913 0 1238700 -514.42913 -514.42913 0.0052051625 0.0051798727 0.010800183 -0.00036456827 -514.42913 0 1238800 -514.42913 -514.42913 0.00010774333 -0.00010713917 0.00065210342 -0.00022173426 -514.42913 0 1238900 -514.42913 -514.42913 2.5151827e-06 1.0302448e-06 1.6725214e-05 -1.020991e-05 -514.42913 0 1239000 -514.42913 -514.42913 -2.9580138e-07 -2.3383279e-07 4.6525386e-07 -1.1188252e-06 -514.42913 0 1239045 -514.42913 -514.42913 -1.2960134e-09 3.2813614e-09 -1.0034411e-08 2.8650094e-09 -514.42913 0 Loop time of 1.76234 on 1 procs for 796 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 = -514.428249423 -514.429128831 -514.429128831 Force two-norm initial, final = 0.522008 9.33668e-12 Force max component initial, final = 0.481702 7.93141e-12 Final line search alpha, max atom move = 1 7.93141e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3556 | 1.3556 | 1.3556 | 0.0 | 76.92 Neigh | 0.091943 | 0.091943 | 0.091943 | 0.0 | 5.22 Comm | 0.049176 | 0.049176 | 0.049176 | 0.0 | 2.79 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.014034 | 0.014034 | 0.014034 | 0.0 | 0.80 Other | | 0.2514 | | | 14.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1239045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239045 -514.4231 -514.4231 38.375536 -34.946099 -54.31425 204.38696 -514.4231 0 1239100 -514.42326 -514.42326 2.5330592 2.1764087 2.6996276 2.7231414 -514.42326 0 1239200 -514.42326 -514.42326 -0.084331327 -2.3232624 7.7344814 -5.6642129 -514.42326 0 1239300 -514.42326 -514.42326 -0.07983511 -0.20885305 -0.19184468 0.16119241 -514.42326 0 1239390 -514.42326 -514.42326 -0.00034459759 -0.0010746161 -0.00091676872 0.00095759201 -514.42326 0 Loop time of 0.493288 on 1 procs for 345 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 = -514.423098753 -514.423262094 -514.423262094 Force two-norm initial, final = 0.180138 1.60903e-06 Force max component initial, final = 0.161542 8.49379e-07 Final line search alpha, max atom move = 1 8.49379e-07 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39183 | 0.39183 | 0.39183 | 0.0 | 79.43 Neigh | 0.030391 | 0.030391 | 0.030391 | 0.0 | 6.16 Comm | 0.026138 | 0.026138 | 0.026138 | 0.0 | 5.30 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.07 Other | | 0.04451 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1239390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239390 -514.43369 -514.43369 -9.8058965 30.006507 76.463583 -135.88778 -514.43369 0 1239400 -514.4338 -514.4338 -4.0131965 11.382511 25.278901 -48.701002 -514.4338 0 1239500 -514.43384 -514.43384 0.82094831 4.9610674 0.6217962 -3.1200187 -514.43384 0 1239600 -514.43385 -514.43385 0.076823872 -4.8529375 7.3513163 -2.2679071 -514.43385 0 1239700 -514.43385 -514.43385 -0.0040838596 -0.030231628 -0.062470301 0.080450349 -514.43385 0 1239800 -514.43385 -514.43385 -0.02804067 -0.0057290723 -0.052653301 -0.025739636 -514.43385 0 1239813 -514.43385 -514.43385 -0.032704638 0.028714107 0.046605095 -0.17343312 -514.43385 0 Loop time of 0.743036 on 1 procs for 423 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 = -514.433686262 -514.433848183 -514.433848183 Force two-norm initial, final = 0.141332 0.00014506 Force max component initial, final = 0.107405 0.000137084 Final line search alpha, max atom move = 1 0.000137084 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60856 | 0.60856 | 0.60856 | 0.0 | 81.90 Neigh | 0.018923 | 0.018923 | 0.018923 | 0.0 | 2.55 Comm | 0.034145 | 0.034145 | 0.034145 | 0.0 | 4.60 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.06 Other | | 0.08089 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 1239813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239813 -514.4635 -514.4635 -91.823042 56.39083 173.77786 -505.63781 -514.4635 0 1239900 -514.46428 -514.46428 -20.89684 -20.397313 -11.271308 -31.021898 -514.46428 0 1240000 -514.4643 -514.4643 11.896772 10.627796 12.301305 12.761213 -514.4643 0 1240100 -514.4643 -514.4643 5.5350128 1.6784675 1.1874045 13.739166 -514.4643 0 1240200 -514.4643 -514.4643 -1.9025732 -1.4226149 -2.6465529 -1.6385519 -514.4643 0 1240300 -514.46431 -514.46431 -0.0010226737 -0.75683553 -0.084527255 0.83829477 -514.46431 0 1240400 -514.46431 -514.46431 -0.018613983 -0.07451285 0.06637038 -0.047699479 -514.46431 0 1240440 -514.46431 -514.46431 0.00094477305 0.0022238277 0.00022050108 0.00038999034 -514.46431 0 Loop time of 1.54023 on 1 procs for 627 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 = -514.463496417 -514.464305715 -514.464305715 Force two-norm initial, final = 0.450196 2.90234e-06 Force max component initial, final = 0.399648 1.75756e-06 Final line search alpha, max atom move = 1 1.75756e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1921 | 1.1921 | 1.1921 | 0.0 | 77.40 Neigh | 0.21617 | 0.21617 | 0.21617 | 0.0 | 14.04 Comm | 0.039785 | 0.039785 | 0.039785 | 0.0 | 2.58 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.05 Other | | 0.09137 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 Neighbor list builds = 154 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240440 -514.51835 -514.51835 -184.38286 72.742908 219.85334 -845.74484 -514.51835 0 1240500 -514.5202 -514.5202 -3.9845606 6.5620019 29.274263 -47.789946 -514.5202 0 1240600 -514.52023 -514.52023 0.28096398 2.105632 -2.993102 1.7303619 -514.52023 0 1240700 -514.52023 -514.52023 1.1843383 2.0489553 0.045936105 1.4581236 -514.52023 0 1240800 -514.52023 -514.52023 1.6615656 2.5444166 1.0021526 1.4381277 -514.52023 0 1240900 -514.52023 -514.52023 0.02067056 0.067233263 -0.0080365976 0.0028150154 -514.52023 0 1241000 -514.52023 -514.52023 1.2833163e-05 0.00012466283 2.6180906e-05 -0.00011234425 -514.52023 0 1241006 -514.52023 -514.52023 -0.0021719989 -0.0025598035 -0.0021989622 -0.0017572311 -514.52023 0 Loop time of 1.27923 on 1 procs for 566 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 = -514.518346662 -514.520232932 -514.520232932 Force two-norm initial, final = 0.729792 3.01971e-06 Force max component initial, final = 0.668411 2.02282e-06 Final line search alpha, max atom move = 1 2.02282e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0587 | 1.0587 | 1.0587 | 0.0 | 82.76 Neigh | 0.038961 | 0.038961 | 0.038961 | 0.0 | 3.05 Comm | 0.035762 | 0.035762 | 0.035762 | 0.0 | 2.80 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.05 Other | | 0.145 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 1241006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241006 -514.59972 -514.59972 -228.20121 131.66655 225.15895 -1041.4291 -514.59972 0 1241100 -514.60256 -514.60256 7.8216071 4.9600193 12.504264 6.0005374 -514.60256 0 1241200 -514.60257 -514.60257 2.6638127 3.6774462 1.6898595 2.6241323 -514.60257 0 1241300 -514.60257 -514.60257 0.28934517 0.44889681 -0.019271635 0.43841032 -514.60257 0 1241400 -514.60257 -514.60257 0.0039710346 0.0045027988 0.0042859342 0.0031243708 -514.60257 0 1241500 -514.60257 -514.60257 6.4530351e-07 6.4811577e-06 -3.5313372e-05 3.0768125e-05 -514.60257 0 1241600 -514.60257 -514.60257 -2.8438228e-08 1.0913145e-08 -1.3166507e-07 3.5437235e-08 -514.60257 0 1241664 -514.60257 -514.60257 -4.1397319e-09 -6.4924944e-09 -1.2401548e-09 -4.6865463e-09 -514.60257 0 Loop time of 1.04258 on 1 procs for 658 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 = -514.599715123 -514.602568716 -514.602568716 Force two-norm initial, final = 0.895538 6.91257e-12 Force max component initial, final = 0.82295 5.12959e-12 Final line search alpha, max atom move = 1 5.12959e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91312 | 0.91312 | 0.91312 | 0.0 | 87.58 Neigh | 0.042775 | 0.042775 | 0.042775 | 0.0 | 4.10 Comm | 0.022127 | 0.022127 | 0.022127 | 0.0 | 2.12 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.07 Other | | 0.06366 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 1241664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241664 -514.70314 -514.70314 -229.57703 233.47326 217.97627 -1140.1806 -514.70314 0 1241700 -514.70647 -514.70647 65.28477 77.20106 59.986123 58.667127 -514.70647 0 1241800 -514.70667 -514.70667 -0.65067416 0.42453089 -1.0389284 -1.3376249 -514.70667 0 1241900 -514.70667 -514.70667 -0.045678337 -0.021693903 0.12521657 -0.24055768 -514.70667 0 1242000 -514.70667 -514.70667 -0.1978411 -0.055915029 -0.28527734 -0.25233094 -514.70667 0 1242100 -514.70667 -514.70667 -7.9213836e-05 -0.00059559871 0.0001527882 0.000205169 -514.70667 0 1242187 -514.70667 -514.70667 4.5891462e-08 3.0830107e-08 3.1337932e-08 7.5506348e-08 -514.70667 0 Loop time of 1.26252 on 1 procs for 523 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 = -514.703141878 -514.706672311 -514.706672311 Force two-norm initial, final = 0.990309 8.727e-11 Force max component initial, final = 0.900844 5.96641e-11 Final line search alpha, max atom move = 1 5.96641e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0108 | 1.0108 | 1.0108 | 0.0 | 80.06 Neigh | 0.11475 | 0.11475 | 0.11475 | 0.0 | 9.09 Comm | 0.019571 | 0.019571 | 0.019571 | 0.0 | 1.55 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.05 Other | | 0.1167 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 Neighbor list builds = 110 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 : 1242187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242187 -514.82196 -514.82196 -200.4974 405.94581 222.95323 -1230.3912 -514.82196 0 1242200 -514.82552 -514.82552 -89.711689 -11.76027 -14.412403 -242.9624 -514.82552 0 1242300 -514.8261 -514.8261 7.1198817 2.4615356 19.85097 -0.95286063 -514.8261 0 1242400 -514.82613 -514.82613 1.0568168 1.8496043 -1.2088621 2.5297082 -514.82613 0 1242500 -514.82613 -514.82613 0.74587916 0.56179188 1.2685261 0.4073195 -514.82613 0 1242600 -514.82613 -514.82613 -0.082541521 0.41669326 -0.27615459 -0.38816323 -514.82613 0 1242700 -514.82613 -514.82613 -0.016204221 -0.060755129 0.057172196 -0.045029732 -514.82613 0 1242766 -514.82613 -514.82613 0.00010474062 0.00027798767 0.00065927455 -0.00062304036 -514.82613 0 Loop time of 1.08828 on 1 procs for 579 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.821958481 -514.826127181 -514.826127181 Force two-norm initial, final = 1.09688 8.84393e-07 Force max component initial, final = 0.971981 5.20728e-07 Final line search alpha, max atom move = 1 5.20728e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8574 | 0.8574 | 0.8574 | 0.0 | 78.78 Neigh | 0.10206 | 0.10206 | 0.10206 | 0.0 | 9.38 Comm | 0.056509 | 0.056509 | 0.056509 | 0.0 | 5.19 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.05 Other | | 0.07159 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1242766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242766 -514.94928 -514.94928 -142.38389 631.60916 235.95722 -1294.7181 -514.94928 0 1242800 -514.95368 -514.95368 38.736021 202.41015 -64.731616 -21.470471 -514.95368 0 1242900 -514.95391 -514.95391 -0.24630037 0.26976181 -0.59715839 -0.41150454 -514.95391 0 1243000 -514.95391 -514.95391 1.297799 4.7906757 -0.85149271 -0.045786064 -514.95391 0 1243100 -514.95391 -514.95391 -0.42700522 -0.43058873 -0.1976482 -0.65277872 -514.95391 0 1243200 -514.95391 -514.95391 0.0056566057 -0.0018122403 0.011279993 0.0075020639 -514.95391 0 1243246 -514.95391 -514.95391 -0.010663944 0.011572058 -0.029119011 -0.014444879 -514.95391 0 Loop time of 0.596777 on 1 procs for 480 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 = -514.949278151 -514.953907454 -514.953907454 Force two-norm initial, final = 1.20981 2.74049e-05 Force max component initial, final = 1.02268 2.29986e-05 Final line search alpha, max atom move = 1 2.29986e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50803 | 0.50803 | 0.50803 | 0.0 | 85.13 Neigh | 0.030668 | 0.030668 | 0.030668 | 0.0 | 5.14 Comm | 0.01495 | 0.01495 | 0.01495 | 0.0 | 2.51 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.08 Other | | 0.04256 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 1243246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243246 -515.07695 -515.07695 -127.44025 749.81416 218.12155 -1350.2565 -515.07695 0 1243300 -515.08177 -515.08177 0.31101692 117.89856 -21.659355 -95.306156 -515.08177 0 1243400 -515.08189 -515.08189 -3.4465554 -11.518407 -11.038066 12.216807 -515.08189 0 1243500 -515.08192 -515.08192 -3.9862291 1.5055003 0.95837733 -14.422565 -515.08192 0 1243600 -515.08192 -515.08192 -0.98414352 -0.39790383 -0.6220109 -1.9325158 -515.08192 0 1243700 -515.08192 -515.08192 0.55319928 0.52148233 0.43905353 0.69906198 -515.08192 0 1243800 -515.08192 -515.08192 -0.0018480662 0.01346674 0.0079305606 -0.026941499 -515.08192 0 1243900 -515.08192 -515.08192 -6.3125162e-05 -0.00011539502 -0.00014457518 7.059472e-05 -515.08192 0 1244000 -515.08192 -515.08192 8.5513775e-07 -7.6616384e-07 -1.0886534e-06 4.4202305e-06 -515.08192 0 1244059 -515.08192 -515.08192 6.7230005e-09 -4.1250033e-08 4.3656934e-09 5.7053341e-08 -515.08192 0 Loop time of 1.61243 on 1 procs for 813 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 = -515.076945879 -515.081919306 -515.081919306 Force two-norm initial, final = 1.28599 7.67383e-11 Force max component initial, final = 1.06648 4.5077e-11 Final line search alpha, max atom move = 1 4.5077e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2405 | 1.2405 | 1.2405 | 0.0 | 76.93 Neigh | 0.24411 | 0.24411 | 0.24411 | 0.0 | 15.14 Comm | 0.030098 | 0.030098 | 0.030098 | 0.0 | 1.87 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.05 Other | | 0.09682 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 238 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244059 -515.1957 -515.1957 -217.66986 632.89649 134.46747 -1420.3735 -515.1957 0 1244100 -515.20087 -515.20087 -65.03956 -16.610113 -143.1084 -35.400167 -515.20087 0 1244200 -515.20113 -515.20113 7.4280637 29.447409 26.185375 -33.348592 -515.20113 0 1244300 -515.20122 -515.20122 14.432333 23.099386 22.965502 -2.7678886 -515.20122 0 1244400 -515.20123 -515.20123 4.6650642 6.9685632 6.8777174 0.14891191 -515.20123 0 1244500 -515.20123 -515.20123 0.030284181 0.38717298 -0.15229702 -0.14402342 -515.20123 0 1244600 -515.20123 -515.20123 0.0013117314 -0.0028184022 0.0041525197 0.0026010766 -515.20123 0 1244700 -515.20123 -515.20123 9.1993084e-05 0.00014224335 7.6861053e-05 5.6874848e-05 -515.20123 0 1244800 -515.20123 -515.20123 -9.4820498e-08 -2.0651722e-07 -3.6282248e-07 2.848782e-07 -515.20123 0 1244848 -515.20123 -515.20123 -3.4698875e-09 8.3662095e-11 -6.0704488e-09 -4.422876e-09 -515.20123 0 Loop time of 1.73571 on 1 procs for 789 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 = -515.195698848 -515.201234142 -515.201234142 Force two-norm initial, final = 1.28811 2.86195e-11 Force max component initial, final = 1.1218 6.22608e-12 Final line search alpha, max atom move = 1 6.22608e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1556 | 1.1556 | 1.1556 | 0.0 | 66.58 Neigh | 0.32671 | 0.32671 | 0.32671 | 0.0 | 18.82 Comm | 0.050495 | 0.050495 | 0.050495 | 0.0 | 2.91 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.05 Other | | 0.2019 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 406 Dangerous builds = 321 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244848 -515.29919 -515.29919 -397.31177 329.81594 2.2904789 -1524.0417 -515.29919 0 1244900 -515.30551 -515.30551 -9.0625787 11.20631 -19.415523 -18.978523 -515.30551 0 1245000 -515.30564 -515.30564 0.22199815 -1.1984415 1.4794978 0.3849381 -515.30564 0 1245100 -515.30564 -515.30564 -0.47810374 -0.60411621 -0.93384526 0.10365023 -515.30564 0 1245200 -515.30564 -515.30564 -0.062557997 -0.02257172 -0.18720505 0.022102781 -515.30564 0 1245300 -515.30564 -515.30564 -0.027803525 -0.015950642 -0.039374906 -0.028085027 -515.30564 0 1245400 -515.30564 -515.30564 -0.0099147342 -0.012781863 -0.0063702392 -0.0105921 -515.30564 0 1245500 -515.30564 -515.30564 -8.4253303e-05 -3.1625563e-05 -2.1700564e-05 -0.00019943378 -515.30564 0 1245600 -515.30564 -515.30564 5.4484309e-07 1.4980673e-06 -3.5185855e-07 4.883205e-07 -515.30564 0 1245658 -515.30564 -515.30564 6.0317677e-09 5.581487e-08 3.3782086e-08 -7.1501653e-08 -515.30564 0 Loop time of 1.88762 on 1 procs for 810 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 = -515.299188072 -515.305641234 -515.305641234 Force two-norm initial, final = 1.29009 8.66735e-11 Force max component initial, final = 1.20355 5.64764e-11 Final line search alpha, max atom move = 1 5.64764e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6202 | 1.6202 | 1.6202 | 0.0 | 85.83 Neigh | 0.06689 | 0.06689 | 0.06689 | 0.0 | 3.54 Comm | 0.071565 | 0.071565 | 0.071565 | 0.0 | 3.79 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.05 Other | | 0.1279 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1245658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245658 -515.3847 -515.3847 -534.88259 32.730095 -103.6918 -1533.6861 -515.3847 0 1245700 -515.39102 -515.39102 30.96421 63.836235 27.237902 1.8184924 -515.39102 0 1245800 -515.39127 -515.39127 -3.4647002 -12.334741 -17.955993 19.896634 -515.39127 0 1245900 -515.39128 -515.39128 1.9694483 2.4037064 1.6880516 1.8165867 -515.39128 0 1246000 -515.39128 -515.39128 -0.58348942 -1.1706807 -0.45287022 -0.12691732 -515.39128 0 1246100 -515.39128 -515.39128 0.0065328166 -0.052446103 -0.063881527 0.13592608 -515.39128 0 1246183 -515.39128 -515.39128 0.00021974222 4.9819877e-05 0.0015119457 -0.00090253887 -515.39128 0 Loop time of 1.25961 on 1 procs for 525 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 = -515.384703118 -515.391282014 -515.391282014 Force two-norm initial, final = 1.27025 1.40017e-06 Force max component initial, final = 1.21089 1.19342e-06 Final line search alpha, max atom move = 1 1.19342e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96478 | 0.96478 | 0.96478 | 0.0 | 76.59 Neigh | 0.13053 | 0.13053 | 0.13053 | 0.0 | 10.36 Comm | 0.019978 | 0.019978 | 0.019978 | 0.0 | 1.59 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.05 Other | | 0.1436 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 122 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 : 1246183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246183 -515.44632 -515.44632 -447.15307 -91.102242 -109.38488 -1140.9721 -515.44632 0 1246200 -515.44966 -515.44966 49.624929 116.35437 64.478201 -31.957784 -515.44966 0 1246300 -515.45008 -515.45008 -22.394973 -33.497958 -35.614972 1.9280109 -515.45008 0 1246400 -515.45014 -515.45014 -17.83897 -28.356337 -28.344606 3.1840321 -515.45014 0 1246500 -515.45015 -515.45015 -8.2424008 -13.405965 -13.711244 2.3900066 -515.45015 0 1246600 -515.45017 -515.45017 -0.82720805 -0.8868041 -0.83627591 -0.75854415 -515.45017 0 1246700 -515.45017 -515.45017 0.42765571 0.12313199 0.6831404 0.47669474 -515.45017 0 1246800 -515.45017 -515.45017 -0.00020043457 -0.00061966602 -8.5890878e-05 0.0001042532 -515.45017 0 1246900 -515.45017 -515.45017 0.00010585452 0.00010996171 9.2406547e-05 0.0001151953 -515.45017 0 1247000 -515.45017 -515.45017 4.5774258e-08 7.2634963e-09 8.3144865e-08 4.6914414e-08 -515.45017 0 1247005 -515.45017 -515.45017 -3.4528972e-08 -1.471834e-07 -3.4973172e-09 4.7093801e-08 -515.45017 0 Loop time of 1.83759 on 1 procs for 822 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 = -515.446322716 -515.45016621 -515.45016621 Force two-norm initial, final = 0.950281 1.22974e-10 Force max component initial, final = 0.900543 1.16128e-10 Final line search alpha, max atom move = 1 1.16128e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2746 | 1.2746 | 1.2746 | 0.0 | 69.36 Neigh | 0.34894 | 0.34894 | 0.34894 | 0.0 | 18.99 Comm | 0.059358 | 0.059358 | 0.059358 | 0.0 | 3.23 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.06 Other | | 0.1535 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 Neighbor list builds = 526 Dangerous builds = 462 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247005 -515.47009 -515.47009 -167.81782 -111.12699 -42.669602 -349.65687 -515.47009 0 1247100 -515.47123 -515.47123 -18.491508 -13.374573 6.1909434 -48.290895 -515.47123 0 1247200 -515.47126 -515.47126 5.8651205 8.6473251 8.5663612 0.38167522 -515.47126 0 1247300 -515.47128 -515.47128 -3.6383494 -2.2211405 -6.3777901 -2.3161174 -515.47128 0 1247400 -515.47129 -515.47129 -1.1520872 -1.8834442 0.29838799 -1.8712054 -515.47129 0 1247500 -515.47129 -515.47129 -0.54948315 -0.43849062 -0.65082194 -0.55913688 -515.47129 0 1247556 -515.47129 -515.47129 0.0093561661 -0.026234623 0.0400596 0.014243522 -515.47129 0 Loop time of 1.38964 on 1 procs for 551 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 = -515.470087053 -515.47128574 -515.47128574 Force two-norm initial, final = 0.335686 4.02739e-05 Force max component initial, final = 0.275905 3.1607e-05 Final line search alpha, max atom move = 1 3.1607e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0189 | 1.0189 | 1.0189 | 0.0 | 73.32 Neigh | 0.19961 | 0.19961 | 0.19961 | 0.0 | 14.36 Comm | 0.024034 | 0.024034 | 0.024034 | 0.0 | 1.73 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.04 Other | | 0.1464 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 258 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247556 -515.44873 -515.44873 183.00226 -96.845951 28.472397 617.38034 -515.44873 0 1247600 -515.4506 -515.4506 -7.4732888 40.353164 -31.408412 -31.364619 -515.4506 0 1247700 -515.45067 -515.45067 3.7004979 5.3834868 0.39684117 5.3211659 -515.45067 0 1247800 -515.45067 -515.45067 0.1809649 0.4965491 -0.51244833 0.55879393 -515.45067 0 1247900 -515.45068 -515.45068 0.062158271 0.057765211 0.13329584 -0.0045862418 -515.45068 0 1248000 -515.45068 -515.45068 -0.0093920526 -0.014821362 -0.0026496451 -0.010705151 -515.45068 0 1248100 -515.45068 -515.45068 -6.912127e-05 -5.4569873e-06 0.00023665394 -0.00043856076 -515.45068 0 1248180 -515.45068 -515.45068 5.6358827e-06 6.3771909e-06 7.3917128e-06 3.1387446e-06 -515.45068 0 Loop time of 1.07912 on 1 procs for 624 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 = -515.448726878 -515.450675055 -515.450675055 Force two-norm initial, final = 0.551146 8.13867e-09 Force max component initial, final = 0.487114 5.83237e-09 Final line search alpha, max atom move = 1 5.83237e-09 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87247 | 0.87247 | 0.87247 | 0.0 | 80.85 Neigh | 0.090359 | 0.090359 | 0.090359 | 0.0 | 8.37 Comm | 0.036741 | 0.036741 | 0.036741 | 0.0 | 3.40 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.06 Other | | 0.07876 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 1248180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248180 -515.39033 -515.39033 302.71715 -269.20873 29.891772 1147.4684 -515.39033 0 1248200 -515.39389 -515.39389 10.841315 -15.186647 0.044120115 47.666472 -515.39389 0 1248300 -515.39409 -515.39409 4.1822076 4.1273458 -0.68361032 9.1028874 -515.39409 0 1248400 -515.3941 -515.3941 -0.4547496 -0.89130131 0.14261516 -0.61556266 -515.3941 0 1248500 -515.3941 -515.3941 -0.24962876 -0.70463897 0.043710965 -0.087958274 -515.3941 0 1248600 -515.3941 -515.3941 -0.001894421 0.022389565 -0.0071140866 -0.020958741 -515.3941 0 1248609 -515.3941 -515.3941 -0.017745348 -0.03995232 0.021563463 -0.034847188 -515.3941 0 Loop time of 0.595707 on 1 procs for 429 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 = -515.3903262 -515.394098462 -515.394098462 Force two-norm initial, final = 0.992162 6.3138e-05 Force max component initial, final = 0.905429 3.1535e-05 Final line search alpha, max atom move = 1 3.1535e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48392 | 0.48392 | 0.48392 | 0.0 | 81.24 Neigh | 0.034745 | 0.034745 | 0.034745 | 0.0 | 5.83 Comm | 0.014192 | 0.014192 | 0.014192 | 0.0 | 2.38 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.07 Other | | 0.06231 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 1248609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248609 -515.30427 -515.30427 250.10899 -556.4193 23.937891 1282.8084 -515.30427 0 1248700 -515.30861 -515.30861 3.1886777 0.37990727 6.1774888 3.0086371 -515.30861 0 1248800 -515.30861 -515.30861 0.95336214 -0.4079006 1.6180366 1.6499504 -515.30861 0 1248900 -515.30861 -515.30861 -1.0017588 -1.999765 -0.95631869 -0.049192864 -515.30861 0 1249000 -515.30861 -515.30861 -0.12116702 -0.5649415 -0.19844747 0.39988791 -515.30861 0 1249100 -515.30861 -515.30861 -0.0034953532 -0.0036477842 -0.0095396977 0.0027014222 -515.30861 0 1249114 -515.30861 -515.30861 0.054055362 0.078170244 0.038088358 0.045907485 -515.30861 0 Loop time of 0.581232 on 1 procs for 505 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 = -515.304267899 -515.308612266 -515.308612266 Force two-norm initial, final = 1.16582 7.82121e-05 Force max component initial, final = 1.01235 6.17123e-05 Final line search alpha, max atom move = 1 6.17123e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47149 | 0.47149 | 0.47149 | 0.0 | 81.12 Neigh | 0.02561 | 0.02561 | 0.02561 | 0.0 | 4.41 Comm | 0.041395 | 0.041395 | 0.041395 | 0.0 | 7.12 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.08 Other | | 0.04221 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 1249114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249114 -515.19789 -515.19789 210.17142 -730.34566 43.514049 1317.3459 -515.19789 0 1249200 -515.20238 -515.20238 7.6078647 16.005196 -11.354109 18.172507 -515.20238 0 1249300 -515.20241 -515.20241 0.24314774 -0.34617287 1.7342768 -0.6586607 -515.20241 0 1249400 -515.20241 -515.20241 0.033864532 0.19972565 -0.097453331 -0.00067871929 -515.20241 0 1249500 -515.20241 -515.20241 -0.042054791 -0.043182202 -0.043126447 -0.039855724 -515.20241 0 1249600 -515.20241 -515.20241 -0.0030249576 -0.0014146092 -0.0040444481 -0.0036158156 -515.20241 0 1249700 -515.20241 -515.20241 -2.196067e-06 -1.2449001e-06 9.3841143e-07 -6.2817124e-06 -515.20241 0 1249751 -515.20241 -515.20241 2.4558545e-06 -7.2455724e-06 1.2877021e-05 1.7361153e-06 -515.20241 0 Loop time of 1.11706 on 1 procs for 637 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 = -515.197887586 -515.202411088 -515.202411088 Force two-norm initial, final = 1.2516 1.20864e-08 Force max component initial, final = 1.0397 1.01628e-08 Final line search alpha, max atom move = 1 1.01628e-08 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96565 | 0.96565 | 0.96565 | 0.0 | 86.45 Neigh | 0.048055 | 0.048055 | 0.048055 | 0.0 | 4.30 Comm | 0.027198 | 0.027198 | 0.027198 | 0.0 | 2.43 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.05 Other | | 0.07546 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1249751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249751 -515.08139 -515.08139 251.04508 -674.00249 72.991337 1354.1464 -515.08139 0 1249800 -515.08595 -515.08595 38.835707 25.309959 24.199895 66.997266 -515.08595 0 1249900 -515.08603 -515.08603 -7.0281591 2.3969772 -0.87075359 -22.610701 -515.08603 0 1250000 -515.08604 -515.08604 -5.5193004 -0.82816336 -0.98105213 -14.748686 -515.08604 0 1250100 -515.08604 -515.08604 0.40082332 5.2826764 4.8592477 -8.9394542 -515.08604 0 1250200 -515.08604 -515.08604 0.61131498 1.2948908 1.0727132 -0.53365902 -515.08604 0 1250300 -515.08604 -515.08604 0.19766411 0.33781879 0.097025803 0.15814775 -515.08604 0 1250400 -515.08604 -515.08604 0.0017143123 0.029366144 -0.013325991 -0.010897216 -515.08604 0 1250500 -515.08604 -515.08604 -0.00033263589 0.0034421786 0.0022895754 -0.0067296617 -515.08604 0 1250600 -515.08604 -515.08604 -1.5412117e-06 -1.8920669e-06 -1.3151587e-06 -1.4164095e-06 -515.08604 0 1250607 -515.08604 -515.08604 3.5631909e-07 -8.8883486e-07 -4.6126957e-07 2.4190617e-06 -515.08604 0 Loop time of 1.75036 on 1 procs for 856 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 = -515.081390258 -515.086043941 -515.086043941 Force two-norm initial, final = 1.26045 2.30239e-09 Force max component initial, final = 1.06881 1.90894e-09 Final line search alpha, max atom move = 1 1.90894e-09 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3742 | 1.3742 | 1.3742 | 0.0 | 78.51 Neigh | 0.18573 | 0.18573 | 0.18573 | 0.0 | 10.61 Comm | 0.034017 | 0.034017 | 0.034017 | 0.0 | 1.94 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.05 Other | | 0.1554 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 Neighbor list builds = 318 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250607 -514.96567 -514.96567 309.1301 -493.93442 72.078292 1349.2464 -514.96567 0 1250700 -514.97013 -514.97013 -10.188439 -22.674128 -4.7695836 -3.1216067 -514.97013 0 1250800 -514.97015 -514.97015 1.5161198 -3.791966 5.2222197 3.1181057 -514.97015 0 1250900 -514.97015 -514.97015 0.31943564 -1.3788472 2.5905574 -0.25340323 -514.97015 0 1251000 -514.97015 -514.97015 0.036883617 0.023176392 0.04253887 0.04493559 -514.97015 0 1251064 -514.97015 -514.97015 -0.021880558 -0.02709544 -0.019482504 -0.01906373 -514.97015 0 Loop time of 0.995525 on 1 procs for 457 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 = -514.965667688 -514.970150004 -514.970150004 Force two-norm initial, final = 1.2022 3.13307e-05 Force max component initial, final = 1.06505 2.13956e-05 Final line search alpha, max atom move = 1 2.13956e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77993 | 0.77993 | 0.77993 | 0.0 | 78.34 Neigh | 0.11176 | 0.11176 | 0.11176 | 0.0 | 11.23 Comm | 0.015047 | 0.015047 | 0.015047 | 0.0 | 1.51 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.04 Other | | 0.08826 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 Neighbor list builds = 84 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 : 1251064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251064 -514.85958 -514.85958 312.80798 -365.12526 9.7717639 1293.7774 -514.85958 0 1251100 -514.86342 -514.86342 121.75458 233.87793 108.66504 22.720778 -514.86342 0 1251200 -514.86352 -514.86352 -0.30125107 -1.3600023 -1.1444999 1.600749 -514.86352 0 1251300 -514.86352 -514.86352 2.1852231 7.1831524 -0.95568043 0.32819743 -514.86352 0 1251400 -514.86352 -514.86352 0.29795752 0.85974771 -0.34571125 0.3798361 -514.86352 0 1251500 -514.86352 -514.86352 -0.063969829 -0.082495526 -0.066416747 -0.042997214 -514.86352 0 1251600 -514.86352 -514.86352 -0.031590001 -0.048591381 -0.018005616 -0.028173005 -514.86352 0 1251700 -514.86352 -514.86352 -0.064563748 -0.11919786 0.026433169 -0.10092655 -514.86352 0 1251800 -514.86352 -514.86352 -0.0071001022 0.10069579 -0.086446165 -0.035549934 -514.86352 0 1251873 -514.86352 -514.86352 0.00013019764 -4.8963124e-05 0.00048228221 -4.2726169e-05 -514.86352 0 Loop time of 1.74382 on 1 procs for 809 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 = -514.859581567 -514.863516893 -514.863516893 Force two-norm initial, final = 1.12213 4.8502e-07 Force max component initial, final = 1.02141 3.80808e-07 Final line search alpha, max atom move = 1 3.80808e-07 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4339 | 1.4339 | 1.4339 | 0.0 | 82.23 Neigh | 0.099409 | 0.099409 | 0.099409 | 0.0 | 5.70 Comm | 0.057049 | 0.057049 | 0.057049 | 0.0 | 3.27 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.05 Other | | 0.1524 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 Neighbor list builds = 98 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 : 1251873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251873 -514.96475 -514.96475 -268.73826 56.41525 291.16908 -1153.7991 -514.96475 0 1251900 -514.96813 -514.96813 24.17467 26.380721 16.69552 29.447768 -514.96813 0 1252000 -514.96826 -514.96826 18.368272 19.48748 25.787666 9.8296693 -514.96826 0 1252100 -514.96827 -514.96827 -4.7168012 -6.0542701 -5.5775642 -2.5185695 -514.96827 0 1252200 -514.96827 -514.96827 0.31189185 2.6137884 2.0854205 -3.7635333 -514.96827 0 1252300 -514.96827 -514.96827 -0.14063183 -0.063228179 -0.25299201 -0.1056753 -514.96827 0 1252400 -514.96827 -514.96827 -0.14759572 -0.12986773 -0.14575052 -0.16716889 -514.96827 0 1252500 -514.96827 -514.96827 -0.23726898 -0.18855189 -0.62277286 0.099517812 -514.96827 0 1252600 -514.96827 -514.96827 0.0048407822 -0.048215387 -0.0096907387 0.072428472 -514.96827 0 1252700 -514.96827 -514.96827 4.0123732e-05 4.4909957e-05 2.0151899e-05 5.530934e-05 -514.96827 0 1252774 -514.96827 -514.96827 7.8858135e-08 5.6537311e-08 7.2173806e-08 1.0786329e-07 -514.96827 0 Loop time of 2.34917 on 1 procs for 901 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 = -514.96475043 -514.968272736 -514.968272736 Force two-norm initial, final = 0.99694 2.07619e-10 Force max component initial, final = 0.911042 8.51796e-11 Final line search alpha, max atom move = 1 8.51796e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9778 | 1.9778 | 1.9778 | 0.0 | 84.19 Neigh | 0.13878 | 0.13878 | 0.13878 | 0.0 | 5.91 Comm | 0.1021 | 0.1021 | 0.1021 | 0.0 | 4.35 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.01 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.04 Other | | 0.1291 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 1252774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252774 -514.87538 -514.87538 323.94725 -275.45136 36.053338 1211.2398 -514.87538 0 1252800 -514.8784 -514.8784 29.983332 31.232484 39.74896 18.968554 -514.8784 0 1252900 -514.87854 -514.87854 8.2284572 7.5830373 -4.7225464 21.824881 -514.87854 0 1253000 -514.87855 -514.87855 0.75984063 2.6089824 -1.6910986 1.3616381 -514.87855 0 1253100 -514.87855 -514.87855 -0.23321172 -0.31152197 -0.099706338 -0.28840683 -514.87855 0 1253200 -514.87855 -514.87855 -0.035202148 -0.16537476 0.18560076 -0.12583244 -514.87855 0 1253300 -514.87855 -514.87855 -0.0039100054 0.014345199 -0.014640233 -0.011434983 -514.87855 0 1253400 -514.87855 -514.87855 -0.0093981406 0.005586979 -0.019613464 -0.014167937 -514.87855 0 1253409 -514.87855 -514.87855 0.00097714301 0.0004215 0.0023652838 0.00014464521 -514.87855 0 Loop time of 1.4719 on 1 procs for 635 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.875384741 -514.878548794 -514.878548794 Force two-norm initial, final = 1.03054 3.64918e-06 Force max component initial, final = 0.956259 1.86769e-06 Final line search alpha, max atom move = 1 1.86769e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2218 | 1.2218 | 1.2218 | 0.0 | 83.01 Neigh | 0.07147 | 0.07147 | 0.07147 | 0.0 | 4.86 Comm | 0.050592 | 0.050592 | 0.050592 | 0.0 | 3.44 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.05 Other | | 0.1271 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20306 ave 20306 max 20306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20306 Ave neighs/atom = 175.052 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 : 1253409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253409 -514.80675 -514.80675 360.39783 -53.962195 -8.9836763 1144.1394 -514.80675 0 1253500 -514.80931 -514.80931 -17.132379 -31.101464 0.65657095 -20.952245 -514.80931 0 1253600 -514.80933 -514.80933 0.9866902 1.2792093 0.48923163 1.1916296 -514.80933 0 1253700 -514.80933 -514.80933 0.092456737 0.16492178 0.2989703 -0.18652186 -514.80933 0 1253800 -514.80933 -514.80933 -0.00012886806 -0.010034619 -0.056871908 0.066519923 -514.80933 0 1253900 -514.80933 -514.80933 0.0033553283 0.010565448 0.027912599 -0.028412062 -514.80933 0 1254000 -514.80933 -514.80933 6.6594428e-05 -0.00044869792 -2.340008e-05 0.00067188128 -514.80933 0 1254100 -514.80933 -514.80933 0.00019074177 0.00015100657 0.00019807929 0.00022313946 -514.80933 0 1254200 -514.80933 -514.80933 -2.1509982e-07 -9.0670287e-08 5.0256508e-08 -6.0488568e-07 -514.80933 0 1254201 -514.80933 -514.80933 9.8077715e-09 -1.6331253e-07 1.5642563e-07 3.6310217e-08 -514.80933 0 Loop time of 1.73168 on 1 procs for 792 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 = -514.806746643 -514.809325604 -514.809325604 Force two-norm initial, final = 0.944369 1.94649e-10 Force max component initial, final = 0.903436 1.28981e-10 Final line search alpha, max atom move = 1 1.28981e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.532 | 1.532 | 1.532 | 0.0 | 88.47 Neigh | 0.033315 | 0.033315 | 0.033315 | 0.0 | 1.92 Comm | 0.028706 | 0.028706 | 0.028706 | 0.0 | 1.66 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.06 Other | | 0.1365 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 Neighbor list builds = 60 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 : 1254201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254201 -514.76302 -514.76302 382.92392 168.64934 -13.492288 993.61472 -514.76302 0 1254300 -514.76491 -514.76491 -10.384301 -8.7228679 -14.277805 -8.1522293 -514.76491 0 1254400 -514.76492 -514.76492 0.1658564 0.2795101 -0.088808507 0.3068676 -514.76492 0 1254500 -514.76492 -514.76492 0.044852931 0.0066026226 0.076322615 0.051633557 -514.76492 0 1254600 -514.76492 -514.76492 -0.0080330784 -0.092978121 0.072042125 -0.0031632393 -514.76492 0 1254700 -514.76492 -514.76492 1.3657679e-05 0.00027615187 -0.0002094905 -2.5688329e-05 -514.76492 0 1254710 -514.76492 -514.76492 -6.8073486e-05 -0.00037244343 0.00014685978 2.1363201e-05 -514.76492 0 Loop time of 1.23677 on 1 procs for 509 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 = -514.76302239 -514.764916594 -514.764916594 Force two-norm initial, final = 0.826859 3.18872e-07 Force max component initial, final = 0.784737 2.9419e-07 Final line search alpha, max atom move = 1 2.9419e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0217 | 1.0217 | 1.0217 | 0.0 | 82.61 Neigh | 0.064168 | 0.064168 | 0.064168 | 0.0 | 5.19 Comm | 0.017821 | 0.017821 | 0.017821 | 0.0 | 1.44 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.05 Other | | 0.1324 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 1254710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254710 -514.74518 -514.74518 284.52734 197.20514 2.8290357 653.54785 -514.74518 0 1254800 -514.74617 -514.74617 -7.795572 -10.598582 -2.6113102 -10.176824 -514.74617 0 1254900 -514.74618 -514.74618 1.318363 6.578834 -8.5894711 5.9657262 -514.74618 0 1255000 -514.74618 -514.74618 -0.15561966 -0.21581876 -0.18072268 -0.070317526 -514.74618 0 1255100 -514.74618 -514.74618 -0.0074351375 0.058821406 -0.10387844 0.022751623 -514.74618 0 1255200 -514.74618 -514.74618 -0.0039224483 -0.011331659 0.0050226409 -0.0054583267 -514.74618 0 1255300 -514.74618 -514.74618 -0.00014034641 -0.00021579553 -0.00015367687 -5.1566831e-05 -514.74618 0 1255400 -514.74618 -514.74618 -1.922344e-05 -2.7445835e-05 -9.634178e-06 -2.0590308e-05 -514.74618 0 1255500 -514.74618 -514.74618 -1.2103226e-08 2.1753484e-09 -8.9199782e-09 -2.9565048e-08 -514.74618 0 1255502 -514.74618 -514.74618 -6.3254686e-09 -2.251632e-08 -1.0921112e-08 1.4461027e-08 -514.74618 0 Loop time of 1.67488 on 1 procs for 792 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 = -514.745184484 -514.746183565 -514.746183565 Force two-norm initial, final = 0.560454 2.66874e-11 Force max component initial, final = 0.516273 1.77884e-11 Final line search alpha, max atom move = 1 1.77884e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4882 | 1.4882 | 1.4882 | 0.0 | 88.86 Neigh | 0.030368 | 0.030368 | 0.030368 | 0.0 | 1.81 Comm | 0.025178 | 0.025178 | 0.025178 | 0.0 | 1.50 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.05 Other | | 0.1301 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 1255502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255502 -514.75011 -514.75011 6.4697642 -44.081785 8.5259578 54.96512 -514.75011 0 1255600 -514.75038 -514.75038 -0.48968565 -3.2894179 -1.6241241 3.4444851 -514.75038 0 1255700 -514.75039 -514.75039 -8.1607874 -0.68195334 -3.8375928 -19.962816 -514.75039 0 1255800 -514.75039 -514.75039 5.7738002 12.584671 10.979172 -6.2424416 -514.75039 0 1255900 -514.75039 -514.75039 0.31294018 -0.52743637 1.736601 -0.27034406 -514.75039 0 1256000 -514.75039 -514.75039 0.009771082 -0.0027815724 0.0090071318 0.023087687 -514.75039 0 1256100 -514.75039 -514.75039 0.00044281563 -0.00015053158 0.00040531587 0.0010736626 -514.75039 0 1256200 -514.75039 -514.75039 9.0945048e-05 4.8051169e-05 0.00011560503 0.00010917894 -514.75039 0 1256300 -514.75039 -514.75039 -3.6882546e-08 1.4635226e-07 -5.6851907e-07 3.1151916e-07 -514.75039 0 1256302 -514.75039 -514.75039 -5.6813317e-08 -6.380231e-08 -3.4338499e-08 -7.2299143e-08 -514.75039 0 Loop time of 0.976517 on 1 procs for 800 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 = -514.75011148 -514.750393132 -514.750393132 Force two-norm initial, final = 0.103287 1.15607e-10 Force max component initial, final = 0.0434271 5.71215e-11 Final line search alpha, max atom move = 1 5.71215e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80707 | 0.80707 | 0.80707 | 0.0 | 82.65 Neigh | 0.054199 | 0.054199 | 0.054199 | 0.0 | 5.55 Comm | 0.024655 | 0.024655 | 0.024655 | 0.0 | 2.52 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.07 Other | | 0.0897 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 Neighbor list builds = 114 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 : 1256302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256302 -514.77577 -514.77577 -210.34971 -216.30389 19.834958 -434.58019 -514.77577 0 1256400 -514.77643 -514.77643 1.3810467 1.212275 19.191767 -16.260902 -514.77643 0 1256500 -514.77643 -514.77643 -1.6316197 -4.3139246 -4.9684774 4.3875428 -514.77643 0 1256600 -514.77644 -514.77644 -5.4352218 -4.7183231 -4.037199 -7.5501434 -514.77644 0 1256700 -514.77644 -514.77644 -2.4285166 -1.4130365 -1.1703987 -4.7021144 -514.77644 0 1256765 -514.77644 -514.77644 0.028458366 0.0027949099 0.0216163 0.060963889 -514.77644 0 Loop time of 0.506188 on 1 procs for 463 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 = -514.775765034 -514.776436815 -514.776436815 Force two-norm initial, final = 0.410665 7.98903e-05 Force max component initial, final = 0.343357 4.81648e-05 Final line search alpha, max atom move = 1 4.81648e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4116 | 0.4116 | 0.4116 | 0.0 | 81.31 Neigh | 0.038581 | 0.038581 | 0.038581 | 0.0 | 7.62 Comm | 0.015067 | 0.015067 | 0.015067 | 0.0 | 2.98 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.08 Other | | 0.04043 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20242 ave 20242 max 20242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20242 Ave neighs/atom = 174.5 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 : 1256765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256765 -514.82325 -514.82325 -246.17985 -119.05796 46.835996 -666.31759 -514.82325 0 1256800 -514.82452 -514.82452 -11.709071 -28.273364 -20.868567 14.014717 -514.82452 0 1256900 -514.82456 -514.82456 -1.4963962 1.2354921 0.55610008 -6.2807809 -514.82456 0 1257000 -514.82456 -514.82456 0.65807052 -2.1021579 -0.93207959 5.008449 -514.82456 0 1257100 -514.82456 -514.82456 -0.18027402 0.94719748 0.38919068 -1.8772102 -514.82456 0 1257200 -514.82456 -514.82456 -0.0080530679 -0.0072714384 -0.013647178 -0.0032405876 -514.82456 0 1257300 -514.82456 -514.82456 -8.0174511e-05 -0.00012780791 -0.000141969 2.9253378e-05 -514.82456 0 1257400 -514.82456 -514.82456 -4.8475764e-07 7.7867331e-07 1.0672433e-07 -2.3396706e-06 -514.82456 0 1257475 -514.82456 -514.82456 8.0381068e-09 1.6604533e-09 8.6616211e-09 1.3792246e-08 -514.82456 0 Loop time of 0.844229 on 1 procs for 710 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 = -514.823248869 -514.824562381 -514.824562381 Force two-norm initial, final = 0.57403 1.66247e-11 Force max component initial, final = 0.526388 1.08958e-11 Final line search alpha, max atom move = 1 1.08958e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69822 | 0.69822 | 0.69822 | 0.0 | 82.70 Neigh | 0.044529 | 0.044529 | 0.044529 | 0.0 | 5.27 Comm | 0.022928 | 0.022928 | 0.022928 | 0.0 | 2.72 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.08 Other | | 0.0777 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 Neighbor list builds = 102 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 : 1257475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257475 -514.89072 -514.89072 -205.53985 108.67072 45.646088 -770.93636 -514.89072 0 1257500 -514.89245 -514.89245 -17.154307 -13.57844 -11.83066 -26.053822 -514.89245 0 1257600 -514.89251 -514.89251 0.38062169 2.6455481 -4.6239573 3.1202744 -514.89251 0 1257700 -514.89251 -514.89251 -0.7680018 -1.1778092 -0.35066774 -0.77552843 -514.89251 0 1257800 -514.89251 -514.89251 -0.0083889927 -0.014200707 -0.0033607674 -0.0076055032 -514.89251 0 1257900 -514.89251 -514.89251 -3.3017848e-07 7.5290624e-06 -2.4486623e-05 1.5967025e-05 -514.89251 0 1257975 -514.89251 -514.89251 -2.5434194e-08 1.0145356e-07 6.1378842e-08 -2.3913499e-07 -514.89251 0 Loop time of 1.22099 on 1 procs for 500 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 = -514.890718896 -514.892514664 -514.892514664 Force two-norm initial, final = 0.662091 2.11322e-10 Force max component initial, final = 0.608956 1.88901e-10 Final line search alpha, max atom move = 1 1.88901e-10 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0115 | 1.0115 | 1.0115 | 0.0 | 82.84 Neigh | 0.02036 | 0.02036 | 0.02036 | 0.0 | 1.67 Comm | 0.024179 | 0.024179 | 0.024179 | 0.0 | 1.98 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.05 Other | | 0.1643 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20310 ave 20310 max 20310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20310 Ave neighs/atom = 175.086 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 : 1257975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257975 -514.97405 -514.97405 -232.27191 236.13547 -14.006775 -918.94444 -514.97405 0 1258000 -514.97644 -514.97644 51.002809 28.177299 68.032428 56.7987 -514.97644 0 1258100 -514.97655 -514.97655 25.077291 41.254859 29.492212 4.4848022 -514.97655 0 1258200 -514.97657 -514.97657 6.7619354 0.67726932 1.9812343 17.627303 -514.97657 0 1258300 -514.97657 -514.97657 -1.8089095 -2.2943491 -2.1575371 -0.97484236 -514.97657 0 1258400 -514.97657 -514.97657 -0.11798721 0.017464655 -0.21971803 -0.15170827 -514.97657 0 1258500 -514.97657 -514.97657 -0.01358861 -0.014523072 -0.018223244 -0.0080195145 -514.97657 0 1258600 -514.97657 -514.97657 -4.0110687e-05 -0.00053310514 -0.00075625966 0.0011690327 -514.97657 0 1258700 -514.97657 -514.97657 -7.3220357e-06 -4.3847753e-05 -3.8044038e-05 5.9925684e-05 -514.97657 0 1258793 -514.97657 -514.97657 4.4389225e-09 7.8966649e-09 -3.8832247e-09 9.3033272e-09 -514.97657 0 Loop time of 2.10441 on 1 procs for 818 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 = -514.974046439 -514.976568577 -514.976568577 Force two-norm initial, final = 0.80147 2.66314e-11 Force max component initial, final = 0.72579 7.34846e-12 Final line search alpha, max atom move = 1 7.34846e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6409 | 1.6409 | 1.6409 | 0.0 | 77.97 Neigh | 0.21866 | 0.21866 | 0.21866 | 0.0 | 10.39 Comm | 0.034523 | 0.034523 | 0.034523 | 0.0 | 1.64 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.05 Other | | 0.2092 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 Neighbor list builds = 185 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258793 -515.06948 -515.06948 -288.26522 306.4331 -103.72267 -1067.5061 -515.06948 0 1258800 -515.07218 -515.07218 -93.294944 -162.05729 -35.306071 -82.52147 -515.07218 0 1258900 -515.0728 -515.0728 -6.9245456 -21.844182 11.761234 -10.690689 -515.0728 0 1259000 -515.07281 -515.07281 -3.5845654 -1.1415067 -7.3743921 -2.2377973 -515.07281 0 1259100 -515.07281 -515.07281 -0.53101977 3.4105466 -1.8771632 -3.1264427 -515.07281 0 1259200 -515.07281 -515.07281 0.32469803 0.28742169 0.061977799 0.6246946 -515.07281 0 1259300 -515.07281 -515.07281 0.12674437 0.12631894 0.038003856 0.21591031 -515.07281 0 1259400 -515.07281 -515.07281 0.19118432 0.083845377 0.32542896 0.16427861 -515.07281 0 1259471 -515.07281 -515.07281 -0.058923949 -0.0048141774 -0.10991894 -0.062038726 -515.07281 0 Loop time of 1.42943 on 1 procs for 678 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.069482896 -515.072810083 -515.072810083 Force two-norm initial, final = 0.937605 0.000132313 Force max component initial, final = 0.843029 8.67954e-05 Final line search alpha, max atom move = 1 8.67954e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2371 | 1.2371 | 1.2371 | 0.0 | 86.54 Neigh | 0.068915 | 0.068915 | 0.068915 | 0.0 | 4.82 Comm | 0.024522 | 0.024522 | 0.024522 | 0.0 | 1.72 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.05 Other | | 0.098 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 94 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 : 1259471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259471 -515.17152 -515.17152 -299.61604 426.87889 -157.99749 -1167.7295 -515.17152 0 1259500 -515.17518 -515.17518 34.198426 -74.989719 54.598403 122.98659 -515.17518 0 1259600 -515.17537 -515.17537 -5.5980941 -12.994207 10.291447 -14.091522 -515.17537 0 1259700 -515.17537 -515.17537 2.1403688 2.5118664 0.49722885 3.4120111 -515.17537 0 1259800 -515.17537 -515.17537 -1.1585926 -2.0758005 -0.93824046 -0.46173666 -515.17537 0 1259900 -515.17537 -515.17537 -0.037128334 0.058073767 -0.15163047 -0.017828299 -515.17537 0 1260000 -515.17537 -515.17537 -0.0056439425 0.0093766441 -0.017908829 -0.0083996428 -515.17537 0 1260100 -515.17537 -515.17537 -0.00035069308 8.8655517e-05 -0.0011250587 -1.5676073e-05 -515.17537 0 1260200 -515.17537 -515.17537 -2.9213458e-07 -2.5064166e-05 2.0987863e-05 3.1998998e-06 -515.17537 0 1260300 -515.17537 -515.17537 7.5205208e-09 -1.2116008e-07 2.3355012e-07 -8.9828481e-08 -515.17537 0 1260354 -515.17537 -515.17537 1.5711003e-09 1.006021e-09 2.0650112e-09 1.6422687e-09 -515.17537 0 Loop time of 1.36099 on 1 procs for 883 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.17151995 -515.175372674 -515.175372674 Force two-norm initial, final = 1.04575 5.17199e-12 Force max component initial, final = 0.922048 1.63042e-12 Final line search alpha, max atom move = 1 1.63042e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1448 | 1.1448 | 1.1448 | 0.0 | 84.12 Neigh | 0.071158 | 0.071158 | 0.071158 | 0.0 | 5.23 Comm | 0.026524 | 0.026524 | 0.026524 | 0.0 | 1.95 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.06 Other | | 0.1175 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1260354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260354 -515.27176 -515.27176 -257.28123 572.55315 -149.93604 -1194.4608 -515.27176 0 1260400 -515.27553 -515.27553 25.027036 -29.459173 0.81149305 103.72879 -515.27553 0 1260500 -515.27571 -515.27571 58.52811 57.648713 65.210936 52.72468 -515.27571 0 1260600 -515.27571 -515.27571 1.4636307 -1.6038523 1.9034756 4.0912686 -515.27571 0 1260700 -515.27571 -515.27571 -0.06648292 0.075421673 -0.21146757 -0.063402867 -515.27571 0 1260800 -515.27571 -515.27571 -0.010755033 -0.0059213657 -0.02807294 0.0017292048 -515.27571 0 1260900 -515.27571 -515.27571 -6.1510386e-06 1.2604457e-05 -1.7773627e-05 -1.3283946e-05 -515.27571 0 1260925 -515.27571 -515.27571 5.1143938e-07 1.0227614e-06 4.3631365e-06 -3.8515797e-06 -515.27571 0 Loop time of 0.820112 on 1 procs for 571 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 = -515.271759266 -515.275712285 -515.275712285 Force two-norm initial, final = 1.1037 5.02849e-09 Force max component initial, final = 0.943021 3.44457e-09 Final line search alpha, max atom move = 1 3.44457e-09 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64913 | 0.64913 | 0.64913 | 0.0 | 79.15 Neigh | 0.092246 | 0.092246 | 0.092246 | 0.0 | 11.25 Comm | 0.017444 | 0.017444 | 0.017444 | 0.0 | 2.13 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.07 Other | | 0.06059 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1260925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260925 -515.35938 -515.35938 -219.53901 607.05605 -114.32672 -1151.3463 -515.35938 0 1261000 -515.36308 -515.36308 -20.137962 -10.936399 -11.063198 -38.41429 -515.36308 0 1261100 -515.36309 -515.36309 -0.47448136 -0.30885934 -0.26823814 -0.84634661 -515.36309 0 1261200 -515.36309 -515.36309 -0.079200784 -0.45924952 -0.23009038 0.45173755 -515.36309 0 1261300 -515.36309 -515.36309 -0.44338462 0.078921991 -0.86545028 -0.54362557 -515.36309 0 1261400 -515.36309 -515.36309 -0.021951608 -0.026833715 -0.017819497 -0.021201611 -515.36309 0 1261490 -515.36309 -515.36309 -0.0050382713 -0.010331389 0.01167412 -0.016457545 -515.36309 0 Loop time of 1.06673 on 1 procs for 565 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 = -515.359375463 -515.363091464 -515.363091464 Force two-norm initial, final = 1.07748 2.10337e-05 Force max component initial, final = 0.908878 1.29945e-05 Final line search alpha, max atom move = 1 1.29945e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96144 | 0.96144 | 0.96144 | 0.0 | 90.13 Neigh | 0.024044 | 0.024044 | 0.024044 | 0.0 | 2.25 Comm | 0.032202 | 0.032202 | 0.032202 | 0.0 | 3.02 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.05 Other | | 0.04841 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 1261490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261490 -515.42433 -515.42433 -229.22025 480.13104 -90.118477 -1077.6733 -515.42433 0 1261500 -515.42695 -515.42695 -336.11655 -163.13963 -639.31893 -205.8911 -515.42695 0 1261600 -515.42759 -515.42759 -5.660953 -7.0193924 -29.388557 19.42509 -515.42759 0 1261700 -515.42764 -515.42764 0.15992305 -0.016669282 0.2725333 0.22390515 -515.42764 0 1261800 -515.42764 -515.42764 0.11305371 -0.12515793 -0.19646561 0.66078466 -515.42764 0 1261900 -515.42764 -515.42764 -0.0035960211 0.030312335 -0.013970976 -0.027129422 -515.42764 0 1262000 -515.42764 -515.42764 0.0001132706 -0.0023233612 -0.00039667822 0.0030598512 -515.42764 0 1262100 -515.42764 -515.42764 -3.1641742e-06 5.6760177e-05 -9.8517527e-05 3.2264827e-05 -515.42764 0 1262200 -515.42764 -515.42764 1.2983107e-06 8.9409513e-07 1.4397196e-06 1.5611174e-06 -515.42764 0 1262284 -515.42764 -515.42764 -1.0886776e-08 -9.5334899e-09 -1.7997468e-08 -5.1293693e-09 -515.42764 0 Loop time of 1.61838 on 1 procs for 794 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 = -515.424334485 -515.427637499 -515.427637499 Force two-norm initial, final = 0.975156 2.21519e-11 Force max component initial, final = 0.850636 1.42052e-11 Final line search alpha, max atom move = 1 1.42052e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.371 | 1.371 | 1.371 | 0.0 | 84.71 Neigh | 0.054036 | 0.054036 | 0.054036 | 0.0 | 3.34 Comm | 0.087309 | 0.087309 | 0.087309 | 0.0 | 5.39 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.04 Other | | 0.1052 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 1262284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262284 -515.45989 -515.45989 -212.14449 316.65217 -105.49429 -847.59137 -515.45989 0 1262300 -515.46176 -515.46176 20.28073 45.720926 15.816292 -0.69502833 -515.46176 0 1262400 -515.46196 -515.46196 -0.81833335 -2.1587847 2.3062115 -2.6024269 -515.46196 0 1262500 -515.46196 -515.46196 -0.34572485 -4.8095652 1.5666087 2.2057819 -515.46196 0 1262600 -515.46196 -515.46196 0.23547521 1.0414858 0.026408729 -0.36146891 -515.46196 0 1262700 -515.46196 -515.46196 0.058966708 0.078121678 0.073410693 0.025367754 -515.46196 0 1262709 -515.46196 -515.46196 -0.00045181821 -0.0022911785 -0.0033330552 0.004268779 -515.46196 0 Loop time of 0.909573 on 1 procs for 425 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 = -515.459889009 -515.461963888 -515.461963888 Force two-norm initial, final = 0.750877 9.06711e-06 Force max component initial, final = 0.668947 3.36952e-06 Final line search alpha, max atom move = 1 3.36952e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77754 | 0.77754 | 0.77754 | 0.0 | 85.48 Neigh | 0.066045 | 0.066045 | 0.066045 | 0.0 | 7.26 Comm | 0.028625 | 0.028625 | 0.028625 | 0.0 | 3.15 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.05 Other | | 0.03683 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 1262709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262709 -515.45732 -515.45732 -16.854657 281.73605 -117.67444 -214.62558 -515.45732 0 1262800 -515.45822 -515.45822 -33.198408 -49.431137 -51.591288 1.4272005 -515.45822 0 1262900 -515.45824 -515.45824 -21.586766 -27.579207 -27.562972 -9.6181188 -515.45824 0 1263000 -515.45826 -515.45826 -2.8758563 2.3026369 2.5006421 -13.430848 -515.45826 0 1263100 -515.45828 -515.45828 0.28940608 1.1565903 -1.0068572 0.7184851 -515.45828 0 1263200 -515.45828 -515.45828 -0.055085126 -0.043889785 -0.059702417 -0.061663177 -515.45828 0 1263300 -515.45828 -515.45828 -0.017491962 -0.017164742 -0.0182692 -0.017041944 -515.45828 0 1263400 -515.45828 -515.45828 -0.020942157 -0.049687635 -0.005256586 -0.0078822489 -515.45828 0 1263495 -515.45828 -515.45828 -5.191044e-06 -0.0003729235 0.00040332582 -4.5975454e-05 -515.45828 0 Loop time of 1.48103 on 1 procs for 786 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.457321696 -515.458276128 -515.458276128 Force two-norm initial, final = 0.330747 4.36606e-07 Force max component initial, final = 0.22233 3.183e-07 Final line search alpha, max atom move = 1 3.183e-07 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0263 | 1.0263 | 1.0263 | 0.0 | 69.30 Neigh | 0.35232 | 0.35232 | 0.35232 | 0.0 | 23.79 Comm | 0.03283 | 0.03283 | 0.03283 | 0.0 | 2.22 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.06 Other | | 0.06858 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 Neighbor list builds = 353 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263495 -515.41216 -515.41216 297.44015 302.55554 -95.811521 685.57643 -515.41216 0 1263500 -515.41399 -515.41399 -308.82658 -101.7514 -441.4986 -383.22972 -515.41399 0 1263600 -515.41457 -515.41457 -1.5600425 9.5963342 -5.9755948 -8.3008669 -515.41457 0 1263700 -515.41459 -515.41459 -1.2127708 -0.66725849 -0.37113867 -2.5999154 -515.41459 0 1263800 -515.41459 -515.41459 -0.022080741 0.60061765 -0.40357368 -0.2632862 -515.41459 0 1263900 -515.41459 -515.41459 -0.73782843 -0.60246431 -1.0127678 -0.59825312 -515.41459 0 1264000 -515.41459 -515.41459 -0.0016811567 -0.0025290988 -0.0019257794 -0.00058859183 -515.41459 0 1264100 -515.41459 -515.41459 -9.123665e-06 2.0861493e-06 -1.0228208e-05 -1.9228937e-05 -515.41459 0 1264200 -515.41459 -515.41459 2.9569397e-09 2.3566714e-08 -1.2970751e-08 -1.7251443e-09 -515.41459 0 1264264 -515.41459 -515.41459 -1.1114351e-08 -1.3848699e-08 -5.9120822e-09 -1.3582273e-08 -515.41459 0 Loop time of 1.64504 on 1 procs for 769 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 = -515.412157033 -515.414587332 -515.414587332 Force two-norm initial, final = 0.651654 2.3781e-11 Force max component initial, final = 0.541011 1.09297e-11 Final line search alpha, max atom move = 1 1.09297e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4473 | 1.4473 | 1.4473 | 0.0 | 87.98 Neigh | 0.067998 | 0.067998 | 0.067998 | 0.0 | 4.13 Comm | 0.02289 | 0.02289 | 0.02289 | 0.0 | 1.39 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.05 Other | | 0.1059 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 1264264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264264 -515.33215 -515.33215 466.61824 184.10596 -74.715957 1290.4647 -515.33215 0 1264300 -515.33741 -515.33741 -175.23924 -182.06887 -167.58994 -176.05891 -515.33741 0 1264400 -515.33755 -515.33755 2.94353 0.0083385846 1.2446941 7.5775574 -515.33755 0 1264500 -515.33755 -515.33755 1.1461655 2.1436351 1.0577688 0.23709262 -515.33755 0 1264600 -515.33755 -515.33755 0.99805801 0.67838911 1.141291 1.174494 -515.33755 0 1264700 -515.33755 -515.33755 0.011248712 -0.0013831664 0.13748018 -0.10235088 -515.33755 0 1264756 -515.33755 -515.33755 0.00078197667 -0.0003573902 7.6766305e-07 0.0027025526 -515.33755 0 Loop time of 0.688565 on 1 procs for 492 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 = -515.332149542 -515.337552078 -515.337552078 Force two-norm initial, final = 1.10445 2.2295e-06 Force max component initial, final = 1.01851 2.1329e-06 Final line search alpha, max atom move = 1 2.1329e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58485 | 0.58485 | 0.58485 | 0.0 | 84.94 Neigh | 0.048027 | 0.048027 | 0.048027 | 0.0 | 6.97 Comm | 0.014372 | 0.014372 | 0.014372 | 0.0 | 2.09 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.07 Other | | 0.04076 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 Neighbor list builds = 53 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 : 1264756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264756 -515.22851 -515.22851 438.98102 -96.326485 -87.228506 1500.498 -515.22851 0 1264800 -515.23524 -515.23524 10.740841 -120.75001 135.68622 17.28632 -515.23524 0 1264900 -515.23538 -515.23538 6.2262449 12.287705 1.4257316 4.9652983 -515.23538 0 1265000 -515.23538 -515.23538 -0.32841397 -0.21662183 -0.23332227 -0.53529781 -515.23538 0 1265100 -515.23538 -515.23538 -0.0023676778 -0.0021179808 -0.0030744047 -0.001910648 -515.23538 0 1265200 -515.23538 -515.23538 4.5234499e-07 4.4159539e-06 5.1714494e-06 -8.2303684e-06 -515.23538 0 1265290 -515.23538 -515.23538 2.0794508e-09 -2.2642532e-08 2.0297057e-09 2.6851178e-08 -515.23538 0 Loop time of 1.03002 on 1 procs for 534 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 = -515.228505438 -515.235377684 -515.235377684 Force two-norm initial, final = 1.27456 3.85807e-11 Force max component initial, final = 1.18458 2.11952e-11 Final line search alpha, max atom move = 1 2.11952e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85236 | 0.85236 | 0.85236 | 0.0 | 82.75 Neigh | 0.023348 | 0.023348 | 0.023348 | 0.0 | 2.27 Comm | 0.059708 | 0.059708 | 0.059708 | 0.0 | 5.80 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.05 Other | | 0.09395 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1265290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265290 -515.10723 -515.10723 304.50256 -458.77281 -149.10289 1521.3834 -515.10723 0 1265300 -515.11318 -515.11318 -164.15118 -265.21298 35.075594 -262.31614 -515.11318 0 1265400 -515.11405 -515.11405 2.3254656 5.0427275 5.5350307 -3.6013613 -515.11405 0 1265500 -515.11405 -515.11405 2.8396201 2.8208767 3.2160792 2.4819045 -515.11405 0 1265600 -515.11405 -515.11405 -0.33486726 0.1285006 -0.28641688 -0.84668549 -515.11405 0 1265700 -515.11405 -515.11405 0.015092327 -0.24212253 0.057684339 0.22971517 -515.11405 0 1265800 -515.11405 -515.11405 0.071951163 -0.0024703147 0.11254126 0.10578255 -515.11405 0 1265900 -515.11405 -515.11405 0.037053978 0.037039496 0.021769329 0.052353109 -515.11405 0 1265955 -515.11405 -515.11405 -0.0033877943 0.0082224946 -0.007248979 -0.011136899 -515.11405 0 Loop time of 1.40244 on 1 procs for 665 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 = -515.107226704 -515.114054133 -515.114054133 Force two-norm initial, final = 1.34352 1.27257e-05 Force max component initial, final = 1.20135 8.79223e-06 Final line search alpha, max atom move = 1 8.79223e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1991 | 1.1991 | 1.1991 | 0.0 | 85.50 Neigh | 0.049945 | 0.049945 | 0.049945 | 0.0 | 3.56 Comm | 0.036613 | 0.036613 | 0.036613 | 0.0 | 2.61 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.05 Other | | 0.116 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 81 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 : 1265955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265955 -514.97422 -514.97422 130.55242 -785.51422 -249.51576 1426.6872 -514.97422 0 1266000 -514.98009 -514.98009 -48.157484 -66.036447 -2.0883806 -76.347624 -514.98009 0 1266100 -514.98017 -514.98017 0.74092189 0.76937382 0.73408293 0.71930894 -514.98017 0 1266200 -514.98017 -514.98017 -0.23653646 -0.33728496 -0.084200701 -0.28812373 -514.98017 0 1266300 -514.98017 -514.98017 -0.14850984 0.19986374 -0.33058078 -0.31481249 -514.98017 0 1266400 -514.98017 -514.98017 -0.018558234 0.10981778 -0.10420312 -0.06128937 -514.98017 0 1266500 -514.98017 -514.98017 -0.0013468072 -0.0020240665 -0.0046909172 0.002674562 -514.98017 0 1266600 -514.98017 -514.98017 -5.1204357e-07 -3.1474271e-06 7.1308036e-08 1.5399884e-06 -514.98017 0 1266700 -514.98017 -514.98017 1.0160093e-06 -7.3105896e-07 -6.6811015e-08 3.845898e-06 -514.98017 0 1266717 -514.98017 -514.98017 -6.4346841e-08 -5.8842329e-08 -5.3406146e-08 -8.0792049e-08 -514.98017 0 Loop time of 1.40314 on 1 procs for 762 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 = -514.974224682 -514.980174971 -514.980174971 Force two-norm initial, final = 1.37397 2.67688e-10 Force max component initial, final = 1.12675 7.06703e-11 Final line search alpha, max atom move = 1 7.06703e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1864 | 1.1864 | 1.1864 | 0.0 | 84.55 Neigh | 0.047736 | 0.047736 | 0.047736 | 0.0 | 3.40 Comm | 0.033949 | 0.033949 | 0.033949 | 0.0 | 2.42 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.05 Other | | 0.1342 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1266717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266717 -514.83698 -514.83698 63.100585 -865.20098 -311.22346 1365.7262 -514.83698 0 1266800 -514.84228 -514.84228 5.2758595 37.100471 32.268332 -53.541224 -514.84228 0 1266900 -514.84232 -514.84232 18.631624 21.997497 22.046772 11.850602 -514.84232 0 1267000 -514.84234 -514.84234 -0.26046311 0.12125645 0.89170616 -1.7943519 -514.84234 0 1267100 -514.84234 -514.84234 -0.43972759 0.499032 0.038712307 -1.8569271 -514.84234 0 1267200 -514.84234 -514.84234 -0.3716196 -0.36322481 -0.45514281 -0.29649119 -514.84234 0 1267300 -514.84234 -514.84234 1.8706181e-05 0.00028666397 0.00013827921 -0.00036882464 -514.84234 0 1267400 -514.84234 -514.84234 6.0557024e-07 8.3147556e-06 -3.0133078e-06 -3.4847371e-06 -514.84234 0 1267500 -514.84234 -514.84234 -4.4187576e-09 -6.4861575e-09 1.3242384e-09 -8.0943537e-09 -514.84234 0 1267510 -514.84234 -514.84234 7.3990058e-08 1.1435091e-07 2.284001e-08 8.4779254e-08 -514.84234 0 Loop time of 1.22742 on 1 procs for 793 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 = -514.836982768 -514.842340989 -514.842340989 Force two-norm initial, final = 1.36715 1.1513e-10 Force max component initial, final = 1.07867 9.03492e-11 Final line search alpha, max atom move = 1 9.03492e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92613 | 0.92613 | 0.92613 | 0.0 | 75.45 Neigh | 0.12118 | 0.12118 | 0.12118 | 0.0 | 9.87 Comm | 0.04576 | 0.04576 | 0.04576 | 0.0 | 3.73 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.06 Other | | 0.1334 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 Neighbor list builds = 260 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267510 -514.70491 -514.70491 116.65489 -686.3345 -320.80638 1357.1055 -514.70491 0 1267600 -514.70994 -514.70994 65.138134 58.30879 76.606133 60.499477 -514.70994 0 1267700 -514.70996 -514.70996 0.1514878 0.53723851 -0.04674313 -0.036031984 -514.70996 0 1267800 -514.70996 -514.70996 -0.0055173885 0.17608212 -0.029680895 -0.16295339 -514.70996 0 1267900 -514.70996 -514.70996 0.054546134 0.03938735 0.068907688 0.055343363 -514.70996 0 1268000 -514.70996 -514.70996 0.0002125726 0.00071799423 0.00038147258 -0.00046174902 -514.70996 0 1268100 -514.70996 -514.70996 -1.3587292e-05 -1.4446597e-05 -1.4258359e-05 -1.2056919e-05 -514.70996 0 1268200 -514.70996 -514.70996 1.5959775e-06 1.9021742e-06 1.6601169e-06 1.2256414e-06 -514.70996 0 1268300 -514.70996 -514.70996 1.080728e-08 7.5697175e-09 1.3881413e-09 2.3463982e-08 -514.70996 0 1268317 -514.70996 -514.70996 4.4012626e-09 -3.6144595e-10 -4.8285094e-09 1.8393743e-08 -514.70996 0 Loop time of 1.51068 on 1 procs for 807 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 = -514.704912117 -514.709959443 -514.709959443 Force two-norm initial, final = 1.29382 1.6906e-11 Force max component initial, final = 1.07191 1.45246e-11 Final line search alpha, max atom move = 1 1.45246e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.255 | 1.255 | 1.255 | 0.0 | 83.07 Neigh | 0.060249 | 0.060249 | 0.060249 | 0.0 | 3.99 Comm | 0.039932 | 0.039932 | 0.039932 | 0.0 | 2.64 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.06 Other | | 0.1545 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 1268317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268317 -514.58673 -514.58673 194.28766 -428.29904 -302.88543 1314.0475 -514.58673 0 1268400 -514.5912 -514.5912 -53.527438 -50.864144 -123.98225 14.264085 -514.5912 0 1268500 -514.59126 -514.59126 3.7927575 -4.8180097 6.897997 9.2982851 -514.59126 0 1268600 -514.59126 -514.59126 -0.29727336 -0.27473783 -0.48828143 -0.12880081 -514.59126 0 1268700 -514.59126 -514.59126 -0.01425419 -0.023130891 -0.020972513 0.001340835 -514.59126 0 1268800 -514.59126 -514.59126 -0.0034080906 -0.0043772795 0.0033351782 -0.0091821706 -514.59126 0 1268900 -514.59126 -514.59126 -0.00023969034 -0.00016338256 5.3014885e-05 -0.00060870335 -514.59126 0 1269000 -514.59126 -514.59126 -1.6764537e-05 -2.7751016e-05 4.1172721e-06 -2.6659867e-05 -514.59126 0 1269100 -514.59126 -514.59126 -5.6467652e-09 -8.3176299e-08 3.8133693e-08 2.810231e-08 -514.59126 0 1269106 -514.59126 -514.59126 4.264008e-09 -4.3381395e-10 6.744455e-10 1.2551392e-08 -514.59126 0 Loop time of 1.61074 on 1 procs for 789 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 = -514.586728931 -514.591259835 -514.591259835 Force two-norm initial, final = 1.18172 1.59641e-11 Force max component initial, final = 1.03799 9.91288e-12 Final line search alpha, max atom move = 1 9.91288e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3283 | 1.3283 | 1.3283 | 0.0 | 82.46 Neigh | 0.055921 | 0.055921 | 0.055921 | 0.0 | 3.47 Comm | 0.052223 | 0.052223 | 0.052223 | 0.0 | 3.24 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.05 Other | | 0.1733 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1269106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269106 -514.48902 -514.48902 265.28172 -197.18764 -269.45967 1262.4925 -514.48902 0 1269200 -514.49297 -514.49297 -9.6992911 -6.6064816 -7.3437037 -15.147688 -514.49297 0 1269300 -514.49298 -514.49298 1.3613516 3.3946021 2.3256436 -1.6361908 -514.49298 0 1269400 -514.49298 -514.49298 -0.19553821 0.10359079 -0.45031466 -0.23989076 -514.49298 0 1269500 -514.49298 -514.49298 -0.038653199 -0.079161421 -0.047512479 0.010714303 -514.49298 0 1269572 -514.49298 -514.49298 -0.00051172722 -7.388603e-05 -3.0560395e-06 -0.0014582396 -514.49298 0 Loop time of 0.883229 on 1 procs for 466 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 = -514.489019463 -514.492981801 -514.492981801 Force two-norm initial, final = 1.08943 1.78458e-06 Force max component initial, final = 0.997414 1.15194e-06 Final line search alpha, max atom move = 1 1.15194e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70771 | 0.70771 | 0.70771 | 0.0 | 80.13 Neigh | 0.074956 | 0.074956 | 0.074956 | 0.0 | 8.49 Comm | 0.050441 | 0.050441 | 0.050441 | 0.0 | 5.71 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.05 Other | | 0.04957 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1269572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269572 -514.41754 -514.41754 274.50606 -78.994013 -245.86642 1148.3786 -514.41754 0 1269600 -514.42044 -514.42044 -119.35047 2.5468103 -276.24565 -84.352572 -514.42044 0 1269700 -514.42065 -514.42065 0.97506275 0.80491565 1.386816 0.73345662 -514.42065 0 1269800 -514.42065 -514.42065 -0.046943695 -0.46387079 0.70460207 -0.38156236 -514.42065 0 1269900 -514.42065 -514.42065 -0.077822052 -0.21335342 0.18030094 -0.20041367 -514.42065 0 1270000 -514.42065 -514.42065 -0.17929415 -0.22023631 -0.3557388 0.038092659 -514.42065 0 1270100 -514.42065 -514.42065 0.00076406866 0.0014569693 0.0010990214 -0.00026378475 -514.42065 0 1270200 -514.42065 -514.42065 -9.3492297e-05 -0.00017672976 -8.9115492e-05 -1.4631644e-05 -514.42065 0 1270300 -514.42065 -514.42065 -2.2089487e-07 -5.3451919e-07 -5.9077184e-07 4.6260641e-07 -514.42065 0 1270350 -514.42065 -514.42065 -3.0350871e-08 -1.8866323e-08 -3.8586234e-08 -3.3600057e-08 -514.42065 0 Loop time of 0.945715 on 1 procs for 778 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.417537576 -514.420651865 -514.420651865 Force two-norm initial, final = 0.977707 5.04431e-11 Force max component initial, final = 0.907438 3.04992e-11 Final line search alpha, max atom move = 1 3.04992e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78632 | 0.78632 | 0.78632 | 0.0 | 83.15 Neigh | 0.03232 | 0.03232 | 0.03232 | 0.0 | 3.42 Comm | 0.022787 | 0.022787 | 0.022787 | 0.0 | 2.41 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.08 Other | | 0.1034 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 1270350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270350 -514.37387 -514.37387 201.78843 -64.025795 -221.22735 890.61842 -514.37387 0 1270400 -514.37566 -514.37566 -4.4990959 7.2108404 -0.36437519 -20.343753 -514.37566 0 1270500 -514.3757 -514.3757 0.55683137 -0.76900068 1.2063488 1.233146 -514.3757 0 1270600 -514.3757 -514.3757 0.0601321 0.67793197 -0.31601195 -0.18152373 -514.3757 0 1270700 -514.3757 -514.3757 -0.32986541 0.09482484 -1.1186722 0.034251181 -514.3757 0 1270800 -514.3757 -514.3757 0.48668137 0.17890438 0.56951516 0.71162458 -514.3757 0 1270900 -514.3757 -514.3757 0.38424832 0.62601053 0.33554326 0.19119116 -514.3757 0 1271000 -514.3757 -514.3757 0.084194329 -0.089857248 0.091972092 0.25046814 -514.3757 0 1271100 -514.3757 -514.3757 0.0025973722 0.014093485 0.0090627266 -0.015364095 -514.3757 0 1271200 -514.3757 -514.3757 3.6705018e-06 -8.6615635e-06 -2.0426791e-05 4.009986e-05 -514.3757 0 1271300 -514.3757 -514.3757 -5.6366406e-09 1.8212786e-09 -6.9028673e-09 -1.1828333e-08 -514.3757 0 1271388 -514.3757 -514.3757 -4.8395356e-10 -3.1582156e-09 -7.0692947e-10 2.4132844e-09 -514.3757 0 Loop time of 1.45325 on 1 procs for 1038 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 = -514.373872491 -514.375704287 -514.375704287 Force two-norm initial, final = 0.760876 1.03695e-11 Force max component initial, final = 0.703903 2.60991e-12 Final line search alpha, max atom move = 1 2.60991e-12 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2974 | 1.2974 | 1.2974 | 0.0 | 89.28 Neigh | 0.022189 | 0.022189 | 0.022189 | 0.0 | 1.53 Comm | 0.029217 | 0.029217 | 0.029217 | 0.0 | 2.01 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.07 Other | | 0.1032 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1271388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271388 -514.35305 -514.35305 71.429465 -106.00668 -156.88706 477.18214 -514.35305 0 1271400 -514.35351 -514.35351 35.23803 31.841415 105.24841 -31.375735 -514.35351 0 1271500 -514.35362 -514.35362 -0.28403393 -0.64707604 -0.76672307 0.56169732 -514.35362 0 1271600 -514.35362 -514.35362 1.0860664 0.9080115 2.5302773 -0.18008968 -514.35362 0 1271700 -514.35362 -514.35362 1.4685511 3.9833436 0.6286604 -0.20635072 -514.35362 0 1271800 -514.35362 -514.35362 0.069153109 0.25571806 0.015970061 -0.064228796 -514.35362 0 1271900 -514.35362 -514.35362 0.35103763 0.11635672 0.60276288 0.33399329 -514.35362 0 1271941 -514.35362 -514.35362 -0.049701961 -0.028374399 -0.067564453 -0.053167031 -514.35362 0 Loop time of 0.70684 on 1 procs for 553 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 = -514.353052003 -514.353618401 -514.353618401 Force two-norm initial, final = 0.424043 8.19285e-05 Force max component initial, final = 0.377199 5.34132e-05 Final line search alpha, max atom move = 1 5.34132e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6194 | 0.6194 | 0.6194 | 0.0 | 87.63 Neigh | 0.020437 | 0.020437 | 0.020437 | 0.0 | 2.89 Comm | 0.01674 | 0.01674 | 0.01674 | 0.0 | 2.37 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.09 Other | | 0.04951 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 1271941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271941 -514.34877 -514.34877 28.938412 -38.839036 -38.934334 164.58861 -514.34877 0 1272000 -514.34886 -514.34886 0.70800004 7.8400919 1.0950939 -6.8111857 -514.34886 0 1272100 -514.34887 -514.34887 0.2866044 1.5350588 -0.41474526 -0.26050031 -514.34887 0 1272200 -514.34887 -514.34887 0.088491143 0.14336376 0.21840755 -0.096297881 -514.34887 0 1272300 -514.34887 -514.34887 -0.45329319 -0.17804707 -2.1554581 0.97362565 -514.34887 0 1272400 -514.34887 -514.34887 -0.0032608637 -0.013475668 0.0030308535 0.00066222339 -514.34887 0 1272500 -514.34887 -514.34887 1.3540553e-05 -5.3298931e-05 -0.00082219429 0.00091611488 -514.34887 0 1272600 -514.34887 -514.34887 9.1893875e-05 4.9050655e-05 8.6359683e-05 0.00014027129 -514.34887 0 1272700 -514.34887 -514.34887 -8.7832305e-07 -9.968717e-07 -8.5696744e-07 -7.8113e-07 -514.34887 0 1272733 -514.34887 -514.34887 1.7737132e-08 2.1332004e-08 2.1109235e-08 1.0770157e-08 -514.34887 0 Loop time of 0.892654 on 1 procs for 792 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 = -514.348771741 -514.348867167 -514.348867167 Force two-norm initial, final = 0.144897 2.76675e-11 Force max component initial, final = 0.13011 1.68639e-11 Final line search alpha, max atom move = 1 1.68639e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76859 | 0.76859 | 0.76859 | 0.0 | 86.10 Neigh | 0.0097785 | 0.0097785 | 0.0097785 | 0.0 | 1.10 Comm | 0.020707 | 0.020707 | 0.020707 | 0.0 | 2.32 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.08 Other | | 0.09272 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 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 : 1272733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272733 -514.36015 -514.36015 16.683852 82.932933 90.740474 -123.62185 -514.36015 0 1272800 -514.36027 -514.36027 1.0936998 9.1549888 2.4355684 -8.3094579 -514.36027 0 1272900 -514.36028 -514.36028 3.890386 -0.43237456 -0.85884084 12.962373 -514.36028 0 1273000 -514.36028 -514.36028 -1.4286285 -4.5647572 -4.9887347 5.2676065 -514.36028 0 1273100 -514.36028 -514.36028 -0.30997919 -0.49817657 0.79308384 -1.2248448 -514.36028 0 1273200 -514.36028 -514.36028 -0.018252702 -0.042548363 -0.034044199 0.021834456 -514.36028 0 1273300 -514.36028 -514.36028 0.008608447 0.0097077945 0.0065157077 0.009601839 -514.36028 0 1273400 -514.36028 -514.36028 -3.0439245e-06 3.6323441e-05 8.51944e-06 -5.3974654e-05 -514.36028 0 1273488 -514.36028 -514.36028 5.4022024e-08 -4.6735058e-07 -1.1081823e-07 7.4023489e-07 -514.36028 0 Loop time of 1.42962 on 1 procs for 755 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.360147809 -514.360280522 -514.360280522 Force two-norm initial, final = 0.150249 7.00045e-10 Force max component initial, final = 0.0977271 5.85201e-10 Final line search alpha, max atom move = 1 5.85201e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2268 | 1.2268 | 1.2268 | 0.0 | 85.82 Neigh | 0.030284 | 0.030284 | 0.030284 | 0.0 | 2.12 Comm | 0.038435 | 0.038435 | 0.038435 | 0.0 | 2.69 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.05 Other | | 0.1332 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 1273488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273488 -514.39064 -514.39064 -55.638517 123.79227 180.84722 -471.55503 -514.39064 0 1273500 -514.39123 -514.39123 -0.99873734 45.669628 -26.099649 -22.566192 -514.39123 0 1273600 -514.3914 -514.3914 -32.284655 -20.529092 -41.809765 -34.515108 -514.3914 0 1273700 -514.39141 -514.39141 1.550219 0.54711224 -3.3011406 7.4046855 -514.39141 0 1273800 -514.39141 -514.39141 0.28629888 -1.1734534 1.4194514 0.61289869 -514.39141 0 1273900 -514.39141 -514.39141 0.44429817 -0.26965404 0.84850911 0.75403945 -514.39141 0 1274000 -514.39141 -514.39141 0.057719393 0.078072958 0.078150432 0.01693479 -514.39141 0 1274100 -514.39141 -514.39141 0.017484088 0.0035408075 0.016174743 0.032736714 -514.39141 0 1274200 -514.39141 -514.39141 0.029133985 0.034984761 0.0060801508 0.046337043 -514.39141 0 1274300 -514.39141 -514.39141 2.604691e-06 -8.7251047e-05 -9.4474565e-05 0.00018953968 -514.39141 0 1274400 -514.39141 -514.39141 -6.4243451e-08 -6.2606827e-08 -5.5731423e-08 -7.4392102e-08 -514.39141 0 1274410 -514.39141 -514.39141 1.3180562e-07 3.0008528e-08 1.9012336e-07 1.7528496e-07 -514.39141 0 Loop time of 1.57487 on 1 procs for 922 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 = -514.390642111 -514.39141234 -514.39141234 Force two-norm initial, final = 0.435026 2.06275e-10 Force max component initial, final = 0.372779 1.50281e-10 Final line search alpha, max atom move = 1 1.50281e-10 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3163 | 1.3163 | 1.3163 | 0.0 | 83.58 Neigh | 0.027421 | 0.027421 | 0.027421 | 0.0 | 1.74 Comm | 0.072247 | 0.072247 | 0.072247 | 0.0 | 4.59 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.06 Other | | 0.1578 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 1274410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274410 -514.44591 -514.44591 -194.62996 70.415412 212.32522 -866.63052 -514.44591 0 1274500 -514.44797 -514.44797 -13.318928 34.887196 -32.027835 -42.816146 -514.44797 0 1274600 -514.44798 -514.44798 -0.56898228 -0.76036628 -0.71159544 -0.23498512 -514.44798 0 1274700 -514.44798 -514.44798 0.0023220776 0.20892247 -0.14203441 -0.059921828 -514.44798 0 1274784 -514.44798 -514.44798 -8.1238839e-05 -0.0025183147 0.0026470411 -0.00037244298 -514.44798 0 Loop time of 0.872806 on 1 procs for 374 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 = -514.445906928 -514.447980203 -514.447980203 Force two-norm initial, final = 0.745143 4.2904e-06 Force max component initial, final = 0.685055 2.09196e-06 Final line search alpha, max atom move = 1 2.09196e-06 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68466 | 0.68466 | 0.68466 | 0.0 | 78.44 Neigh | 0.060602 | 0.060602 | 0.060602 | 0.0 | 6.94 Comm | 0.013725 | 0.013725 | 0.013725 | 0.0 | 1.57 Output | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.01 Modify | 0.012673 | 0.012673 | 0.012673 | 0.0 | 1.45 Other | | 0.1011 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 1274784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274784 -514.5287 -514.5287 -259.89618 92.810855 228.34051 -1100.8399 -514.5287 0 1274800 -514.53166 -514.53166 -12.28977 -25.319778 25.847992 -37.397524 -514.53166 0 1274900 -514.53193 -514.53193 -4.249697 -4.6049326 1.2506183 -9.3947767 -514.53193 0 1275000 -514.53194 -514.53194 -2.300216 -5.1858777 4.7020324 -6.4168028 -514.53194 0 1275100 -514.53194 -514.53194 0.26746592 0.50596327 0.15919735 0.13723715 -514.53194 0 1275200 -514.53194 -514.53194 -0.010793428 0.0082163891 -0.032907749 -0.0076889243 -514.53194 0 1275300 -514.53194 -514.53194 -6.3657403e-05 -3.6954652e-05 -4.3605992e-05 -0.00011041157 -514.53194 0 1275400 -514.53194 -514.53194 1.0784167e-07 1.3853942e-07 1.0739332e-07 7.7592255e-08 -514.53194 0 1275452 -514.53194 -514.53194 1.3347176e-08 9.4611631e-09 1.1452882e-08 1.9127484e-08 -514.53194 0 Loop time of 0.875234 on 1 procs for 668 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 = -514.528701735 -514.531935567 -514.531935567 Force two-norm initial, final = 0.939959 2.20144e-11 Force max component initial, final = 0.870052 1.51185e-11 Final line search alpha, max atom move = 1 1.51185e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72445 | 0.72445 | 0.72445 | 0.0 | 82.77 Neigh | 0.063563 | 0.063563 | 0.063563 | 0.0 | 7.26 Comm | 0.021463 | 0.021463 | 0.021463 | 0.0 | 2.45 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.08 Other | | 0.06486 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 1275452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275452 -514.63534 -514.63534 -238.75071 231.62708 255.89371 -1203.7729 -514.63534 0 1275500 -514.63914 -514.63914 -33.29035 -10.423158 -1.705634 -87.742259 -514.63914 0 1275600 -514.63925 -514.63925 -16.210612 2.9779051 -26.155421 -25.45432 -514.63925 0 1275700 -514.63925 -514.63925 0.38572544 -0.78122857 1.5307421 0.40766274 -514.63925 0 1275800 -514.63925 -514.63925 0.262874 -0.28794052 0.99559543 0.0809671 -514.63925 0 1275900 -514.63925 -514.63925 -1.5744627e-05 -0.00064727721 0.00061902347 -1.8980145e-05 -514.63925 0 1276000 -514.63925 -514.63925 1.2158949e-06 1.35124e-06 1.0633248e-06 1.2331199e-06 -514.63925 0 1276100 -514.63925 -514.63925 -3.0939958e-09 3.6226335e-09 -6.6045155e-09 -6.3001055e-09 -514.63925 0 1276117 -514.63925 -514.63925 1.9758824e-08 1.2824124e-08 2.4209375e-08 2.2242971e-08 -514.63925 0 Loop time of 1.17844 on 1 procs for 665 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.635342802 -514.639250909 -514.639250909 Force two-norm initial, final = 1.04426 2.98468e-11 Force max component initial, final = 0.951218 1.91258e-11 Final line search alpha, max atom move = 1 1.91258e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0024 | 1.0024 | 1.0024 | 0.0 | 85.06 Neigh | 0.057401 | 0.057401 | 0.057401 | 0.0 | 4.87 Comm | 0.024541 | 0.024541 | 0.024541 | 0.0 | 2.08 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.06 Other | | 0.09324 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 1276117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276117 -514.75878 -514.75878 -168.07135 465.80765 293.93248 -1263.9542 -514.75878 0 1276200 -514.76307 -514.76307 37.816546 -0.56121524 30.628307 83.382546 -514.76307 0 1276300 -514.76317 -514.76317 -21.015648 -31.490564 -30.457146 -1.0992322 -514.76317 0 1276400 -514.7632 -514.7632 -9.5190667 -16.094934 -14.18026 1.7179943 -514.7632 0 1276500 -514.7632 -514.7632 5.1080657 7.0601209 4.1006887 4.1633876 -514.7632 0 1276600 -514.7632 -514.7632 0.039538426 -0.020460246 0.27608283 -0.1370073 -514.7632 0 1276700 -514.7632 -514.7632 0.00084593358 0.00091310189 0.0019358654 -0.00031116655 -514.7632 0 1276736 -514.7632 -514.7632 -0.00029785231 -0.00031671084 0.00072097594 -0.001297822 -514.7632 0 Loop time of 1.31628 on 1 procs for 619 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 = -514.75877862 -514.763203466 -514.763203466 Force two-norm initial, final = 1.14643 1.40431e-06 Force max component initial, final = 0.998607 1.02558e-06 Final line search alpha, max atom move = 1 1.02558e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92346 | 0.92346 | 0.92346 | 0.0 | 70.16 Neigh | 0.25041 | 0.25041 | 0.25041 | 0.0 | 19.02 Comm | 0.049652 | 0.049652 | 0.049652 | 0.0 | 3.77 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.05 Other | | 0.09197 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 416 Dangerous builds = 342 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276736 -514.89196 -514.89196 -109.58148 693.8596 308.08725 -1330.6913 -514.89196 0 1276800 -514.89681 -514.89681 -9.0931385 -6.5112785 -13.804299 -6.9638377 -514.89681 0 1276900 -514.89689 -514.89689 1.1881823 11.801006 -0.25545996 -7.9809988 -514.89689 0 1277000 -514.8969 -514.8969 0.82351633 -0.038520124 -0.063964139 2.5730332 -514.8969 0 1277100 -514.8969 -514.8969 -0.00034963407 -0.015336184 -0.0083508401 0.022638122 -514.8969 0 1277200 -514.8969 -514.8969 0.00018550036 0.00023078415 0.00012338309 0.00020233385 -514.8969 0 1277300 -514.8969 -514.8969 2.4729501e-08 -1.7036895e-08 4.0893869e-08 5.0331529e-08 -514.8969 0 1277370 -514.8969 -514.8969 3.8154405e-09 -5.1760275e-09 -4.1593496e-10 1.7038284e-08 -514.8969 0 Loop time of 1.29626 on 1 procs for 634 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 = -514.891956917 -514.896895411 -514.896895411 Force two-norm initial, final = 1.26639 1.71166e-11 Force max component initial, final = 1.05122 1.34638e-11 Final line search alpha, max atom move = 1 1.34638e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0961 | 1.0961 | 1.0961 | 0.0 | 84.56 Neigh | 0.059688 | 0.059688 | 0.059688 | 0.0 | 4.60 Comm | 0.019523 | 0.019523 | 0.019523 | 0.0 | 1.51 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.05 Other | | 0.1202 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 1277370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277370 -515.02724 -515.02724 -126.24826 765.81096 271.06687 -1415.6226 -515.02724 0 1277400 -515.03233 -515.03233 117.36565 143.93676 151.70122 56.458967 -515.03233 0 1277500 -515.03277 -515.03277 -4.8722364 16.36359 15.605081 -46.58538 -515.03277 0 1277600 -515.03278 -515.03278 -7.1130736 -9.4847105 -8.9302171 -2.9242933 -515.03278 0 1277700 -515.03278 -515.03278 -1.0786457 -1.7353239 -1.4698063 -0.03080707 -515.03278 0 1277800 -515.03278 -515.03278 -0.11446989 -0.084629899 -0.24274958 -0.016030185 -515.03278 0 1277900 -515.03278 -515.03278 0.00090654534 -0.0002287715 0.019287393 -0.016338986 -515.03278 0 1278000 -515.03278 -515.03278 0.00015600194 0.00014070682 -1.6768818e-05 0.00034406782 -515.03278 0 1278100 -515.03278 -515.03278 -5.7151417e-07 -4.2816182e-05 4.1663112e-05 -5.61472e-07 -515.03278 0 1278183 -515.03278 -515.03278 8.8210367e-08 2.163036e-07 -5.1251762e-08 9.9579261e-08 -515.03278 0 Loop time of 0.981286 on 1 procs for 813 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 = -515.027235564 -515.032781984 -515.032781984 Force two-norm initial, final = 1.34526 1.94638e-10 Force max component initial, final = 1.11824 1.70798e-10 Final line search alpha, max atom move = 1 1.70798e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80817 | 0.80817 | 0.80817 | 0.0 | 82.36 Neigh | 0.056346 | 0.056346 | 0.056346 | 0.0 | 5.74 Comm | 0.026037 | 0.026037 | 0.026037 | 0.0 | 2.65 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.08 Other | | 0.08982 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278183 -515.15651 -515.15651 -250.88717 605.20625 168.16412 -1526.0319 -515.15651 0 1278200 -515.16226 -515.16226 36.578019 -97.417054 190.99831 16.152803 -515.16226 0 1278300 -515.16294 -515.16294 -39.55932 -18.315615 -44.134291 -56.228053 -515.16294 0 1278400 -515.16299 -515.16299 -7.648233 -1.3146982 -0.78094625 -20.849054 -515.16299 0 1278500 -515.16301 -515.16301 -6.5324171 -0.8430641 -1.1320219 -17.622165 -515.16301 0 1278600 -515.16302 -515.16302 2.1653197 1.1055354 2.7850466 2.605377 -515.16302 0 1278700 -515.16302 -515.16302 -0.18452739 -0.32087836 -0.07719251 -0.15551129 -515.16302 0 1278797 -515.16302 -515.16302 -0.051833088 -0.094925866 0.015870484 -0.076443882 -515.16302 0 Loop time of 1.60451 on 1 procs for 614 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 = -515.156513938 -515.163015752 -515.163015752 Force two-norm initial, final = 1.36357 0.000100405 Force max component initial, final = 1.20537 7.49457e-05 Final line search alpha, max atom move = 1 7.49457e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0081 | 1.0081 | 1.0081 | 0.0 | 62.83 Neigh | 0.39885 | 0.39885 | 0.39885 | 0.0 | 24.86 Comm | 0.091149 | 0.091149 | 0.091149 | 0.0 | 5.68 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.04 Other | | 0.1057 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 434 Dangerous builds = 366 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278797 -515.27461 -515.27461 -453.83025 286.97135 18.91421 -1667.3763 -515.27461 0 1278800 -515.27711 -515.27711 798.9099 -862.32039 757.67332 2501.3768 -515.27711 0 1278900 -515.28225 -515.28225 -41.528813 -52.250654 -32.822793 -39.512992 -515.28225 0 1279000 -515.28227 -515.28227 -4.158531 -8.1757121 3.0946621 -7.3945429 -515.28227 0 1279100 -515.28227 -515.28227 -0.092214147 -0.083523971 -0.093167909 -0.099950562 -515.28227 0 1279147 -515.28227 -515.28227 0.0010584678 -0.04594075 0.017571055 0.031545098 -515.28227 0 Loop time of 0.464155 on 1 procs for 350 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 = -515.274612258 -515.282274203 -515.282274203 Force two-norm initial, final = 1.40061 5.92245e-05 Force max component initial, final = 1.31683 3.62638e-05 Final line search alpha, max atom move = 1 3.62638e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35001 | 0.35001 | 0.35001 | 0.0 | 75.41 Neigh | 0.068662 | 0.068662 | 0.068662 | 0.0 | 14.79 Comm | 0.012595 | 0.012595 | 0.012595 | 0.0 | 2.71 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.09 Other | | 0.03241 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1279147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279147 -515.37789 -515.37789 -588.32277 -13.208653 -79.683623 -1672.076 -515.37789 0 1279200 -515.38537 -515.38537 57.143007 28.339898 60.052127 83.036998 -515.38537 0 1279300 -515.38555 -515.38555 -27.581139 -41.117486 -35.561923 -6.0640079 -515.38555 0 1279400 -515.38559 -515.38559 -11.567177 -17.18114 -18.02677 0.50637804 -515.38559 0 1279500 -515.3856 -515.3856 1.5719098 0.57522798 0.6072431 3.5332582 -515.3856 0 1279600 -515.3856 -515.3856 0.4560694 0.39997513 0.88919895 0.07903411 -515.3856 0 1279700 -515.3856 -515.3856 0.1146867 0.079231928 0.055920688 0.20890748 -515.3856 0 1279800 -515.3856 -515.3856 0.22045958 0.28509984 -0.068995839 0.44527474 -515.3856 0 1279900 -515.3856 -515.3856 0.19695609 -0.015419995 -0.37125015 0.97753842 -515.3856 0 1280000 -515.3856 -515.3856 -0.0015197414 0.00045888352 -0.013751255 0.0087331469 -515.3856 0 1280100 -515.3856 -515.3856 -2.2266332e-05 2.9305136e-05 -0.00012394486 2.784073e-05 -515.3856 0 1280200 -515.3856 -515.3856 -3.6498815e-09 1.3822243e-07 3.4196865e-07 -4.9114073e-07 -515.3856 0 1280227 -515.3856 -515.3856 2.5875406e-08 3.7783655e-08 1.1270466e-08 2.8572098e-08 -515.3856 0 Loop time of 1.40788 on 1 procs for 1080 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 = -515.377894369 -515.38559936 -515.38559936 Force two-norm initial, final = 1.38433 5.02997e-11 Force max component initial, final = 1.32019 2.98172e-11 Final line search alpha, max atom move = 1 2.98172e-11 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0616 | 1.0616 | 1.0616 | 0.0 | 75.40 Neigh | 0.20396 | 0.20396 | 0.20396 | 0.0 | 14.49 Comm | 0.044015 | 0.044015 | 0.044015 | 0.0 | 3.13 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.02 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.07 Other | | 0.09708 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 442 Dangerous builds = 382 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280227 -515.4592 -515.4592 -552.29902 -179.88166 -101.87454 -1375.1409 -515.4592 0 1280300 -515.46429 -515.46429 -22.1091 -13.478065 -7.6498236 -45.199411 -515.46429 0 1280400 -515.46438 -515.46438 5.3108118 21.771773 -7.3378514 1.4985133 -515.46438 0 1280500 -515.46438 -515.46438 0.13194914 0.23527413 -0.31890653 0.47947982 -515.46438 0 1280600 -515.46438 -515.46438 -0.020303317 0.11542019 0.70611541 -0.88244555 -515.46438 0 1280700 -515.46438 -515.46438 -0.00091426983 -0.00077904979 -0.00081920162 -0.0011445581 -515.46438 0 1280800 -515.46438 -515.46438 -1.4983855e-05 1.5612643e-05 3.1016115e-05 -9.1580322e-05 -515.46438 0 1280867 -515.46438 -515.46438 4.5054865e-06 1.5385828e-07 9.174765e-07 1.2445125e-05 -515.46438 0 Loop time of 0.8081 on 1 procs for 640 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.459200812 -515.46437982 -515.46437982 Force two-norm initial, final = 1.14844 9.86455e-09 Force max component initial, final = 1.08537 9.82313e-09 Final line search alpha, max atom move = 1 9.82313e-09 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63645 | 0.63645 | 0.63645 | 0.0 | 78.76 Neigh | 0.094693 | 0.094693 | 0.094693 | 0.0 | 11.72 Comm | 0.021308 | 0.021308 | 0.021308 | 0.0 | 2.64 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.07 Other | | 0.0549 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 124 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 : 1280867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280867 -515.50391 -515.50391 -319.74712 -232.54066 -53.353528 -673.34717 -515.50391 0 1280900 -515.50576 -515.50576 -8.3203695 -46.371568 0.171298 21.239162 -515.50576 0 1281000 -515.50588 -515.50588 -9.507815 6.1489589 -17.170655 -17.501749 -515.50588 0 1281100 -515.50589 -515.50589 4.153223 -2.4193138 8.2009611 6.6780217 -515.50589 0 1281200 -515.5059 -515.5059 0.96803162 0.96222466 1.1998605 0.74200976 -515.5059 0 1281300 -515.5059 -515.5059 0.17919726 0.24378849 0.035139905 0.25866338 -515.5059 0 1281400 -515.5059 -515.5059 0.0020166624 -0.0065711031 0.017033649 -0.0044125582 -515.5059 0 1281500 -515.5059 -515.5059 0.0001868892 0.00012971561 0.00031656216 0.00011438982 -515.5059 0 1281600 -515.5059 -515.5059 -2.1535117e-05 5.4322146e-05 -9.607992e-05 -2.2847577e-05 -515.5059 0 1281687 -515.5059 -515.5059 -4.7405399e-08 -4.4324746e-08 -4.1103053e-08 -5.6788399e-08 -515.5059 0 Loop time of 1.32679 on 1 procs for 820 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 = -515.50391429 -515.505898066 -515.505898066 Force two-norm initial, final = 0.602416 8.20408e-11 Force max component initial, final = 0.531298 4.48079e-11 Final line search alpha, max atom move = 1 4.48079e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1115 | 1.1115 | 1.1115 | 0.0 | 83.78 Neigh | 0.053115 | 0.053115 | 0.053115 | 0.0 | 4.00 Comm | 0.026149 | 0.026149 | 0.026149 | 0.0 | 1.97 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.06 Other | | 0.135 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 1281687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281687 -515.50106 -515.50106 63.785241 -195.96742 33.463073 353.86007 -515.50106 0 1281700 -515.50215 -515.50215 -71.022244 -157.34688 62.789003 -118.50885 -515.50215 0 1281800 -515.50229 -515.50229 -0.069113382 3.1420303 -7.3122246 3.9628542 -515.50229 0 1281900 -515.50231 -515.50231 -0.48170764 -0.90582073 -2.0339749 1.4946727 -515.50231 0 1282000 -515.50231 -515.50231 0.21970723 -0.023148481 0.28265968 0.39961049 -515.50231 0 1282100 -515.50231 -515.50231 -0.0037040543 -0.00066536898 -0.0057925684 -0.0046542254 -515.50231 0 1282200 -515.50231 -515.50231 -0.0013151268 -0.0021550454 -4.7574206e-05 -0.0017427608 -515.50231 0 1282300 -515.50231 -515.50231 -3.0569233e-06 -3.2012173e-06 -2.5716064e-06 -3.3979461e-06 -515.50231 0 1282330 -515.50231 -515.50231 -4.2211157e-08 -1.610682e-07 2.2892783e-07 -1.944931e-07 -515.50231 0 Loop time of 1.14297 on 1 procs for 643 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 = -515.50105755 -515.502306458 -515.502306458 Force two-norm initial, final = 0.373715 4.59309e-10 Force max component initial, final = 0.279164 1.80601e-10 Final line search alpha, max atom move = 1 1.80601e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97378 | 0.97378 | 0.97378 | 0.0 | 85.20 Neigh | 0.034743 | 0.034743 | 0.034743 | 0.0 | 3.04 Comm | 0.023764 | 0.023764 | 0.023764 | 0.0 | 2.08 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.08 Other | | 0.1096 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 1282330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282330 -515.45508 -515.45508 272.0629 -304.39908 86.688555 1033.8992 -515.45508 0 1282400 -515.458 -515.458 -8.6669224 -14.29768 -2.0945225 -9.6085652 -515.458 0 1282500 -515.45802 -515.45802 0.18179839 0.53432813 -0.055415825 0.066482863 -515.45802 0 1282600 -515.45802 -515.45802 -0.14323514 0.33937841 -0.10311907 -0.66596476 -515.45802 0 1282700 -515.45802 -515.45802 0.00014834311 0.018165835 -0.022226408 0.004505602 -515.45802 0 1282752 -515.45802 -515.45802 -1.5080927e-06 -1.1464107e-05 -1.1042807e-05 1.7982635e-05 -515.45802 0 Loop time of 0.900863 on 1 procs for 422 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 = -515.455082038 -515.458019664 -515.458019664 Force two-norm initial, final = 0.904652 2.40725e-08 Force max component initial, final = 0.815671 1.4185e-08 Final line search alpha, max atom move = 1 1.4185e-08 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69509 | 0.69509 | 0.69509 | 0.0 | 77.16 Neigh | 0.04502 | 0.04502 | 0.04502 | 0.0 | 5.00 Comm | 0.044713 | 0.044713 | 0.044713 | 0.0 | 4.96 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.06 Other | | 0.1154 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1282752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282752 -515.37789 -515.37789 285.90285 -534.22029 126.64418 1265.2847 -515.37789 0 1282800 -515.38184 -515.38184 -22.446002 -24.290441 -35.745059 -7.3025049 -515.38184 0 1282900 -515.38192 -515.38192 3.7502912 2.0715761 4.1270221 5.0522753 -515.38192 0 1283000 -515.38192 -515.38192 -0.1973512 -0.37205207 -0.40375808 0.18375655 -515.38192 0 1283088 -515.38192 -515.38192 -0.083311253 -0.13775061 -0.024803282 -0.087379871 -515.38192 0 Loop time of 0.737638 on 1 procs for 336 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 = -515.377893056 -515.381921367 -515.381921367 Force two-norm initial, final = 1.1458 0.000167241 Force max component initial, final = 0.998321 0.000108728 Final line search alpha, max atom move = 1 0.000108728 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58862 | 0.58862 | 0.58862 | 0.0 | 79.80 Neigh | 0.083162 | 0.083162 | 0.083162 | 0.0 | 11.27 Comm | 0.013157 | 0.013157 | 0.013157 | 0.0 | 1.78 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.05 Other | | 0.05223 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1283088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283088 -515.27898 -515.27898 277.21725 -675.76375 178.21766 1329.1978 -515.27898 0 1283100 -515.28284 -515.28284 -17.955408 -87.395297 -24.633321 58.162393 -515.28284 0 1283200 -515.28336 -515.28336 2.2133845 2.7285588 1.5763845 2.3352102 -515.28336 0 1283300 -515.28336 -515.28336 -0.95435972 -1.3119714 -1.8617516 0.31064391 -515.28336 0 1283400 -515.28336 -515.28336 -0.12074186 -0.4470155 -0.18454424 0.26933415 -515.28336 0 1283500 -515.28336 -515.28336 -0.013742476 -0.023105648 -0.022431585 0.0043098069 -515.28336 0 1283600 -515.28336 -515.28336 -0.00014656247 -5.7227307e-05 -0.00023130485 -0.00015115526 -515.28336 0 1283700 -515.28336 -515.28336 -2.8358739e-08 2.2726186e-07 1.1409762e-07 -4.264357e-07 -515.28336 0 1283722 -515.28336 -515.28336 3.8043774e-09 6.773015e-09 -1.0069954e-08 1.4710071e-08 -515.28336 0 Loop time of 1.36976 on 1 procs for 634 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 = -515.27898337 -515.28336465 -515.28336465 Force two-norm initial, final = 1.24469 2.91429e-11 Force max component initial, final = 1.04885 1.16052e-11 Final line search alpha, max atom move = 1 1.16052e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.202 | 1.202 | 1.202 | 0.0 | 87.75 Neigh | 0.039945 | 0.039945 | 0.039945 | 0.0 | 2.92 Comm | 0.032627 | 0.032627 | 0.032627 | 0.0 | 2.38 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.05 Other | | 0.0943 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 1283722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283722 -515.16874 -515.16874 310.28365 -634.8394 210.35282 1355.3375 -515.16874 0 1283800 -515.17324 -515.17324 21.247187 27.160133 54.284572 -17.703145 -515.17324 0 1283900 -515.17324 -515.17324 3.670546 0.73136794 10.119961 0.16030945 -515.17324 0 1284000 -515.17324 -515.17324 -0.53327831 -0.33248472 -0.74294194 -0.52440826 -515.17324 0 1284100 -515.17324 -515.17324 0.092523329 0.51943448 0.071950513 -0.31381501 -515.17324 0 1284200 -515.17324 -515.17324 0.00054278532 0.0028927177 0.0017001735 -0.0029645352 -515.17324 0 1284253 -515.17324 -515.17324 -0.0011331118 -0.0013168721 -0.0011872607 -0.00089520271 -515.17324 0 Loop time of 1.17403 on 1 procs for 531 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 = -515.168740832 -515.173244086 -515.173244086 Force two-norm initial, final = 1.25518 2.26699e-06 Force max component initial, final = 1.06958 1.03966e-06 Final line search alpha, max atom move = 1 1.03966e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95584 | 0.95584 | 0.95584 | 0.0 | 81.42 Neigh | 0.062265 | 0.062265 | 0.062265 | 0.0 | 5.30 Comm | 0.032472 | 0.032472 | 0.032472 | 0.0 | 2.77 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.01 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.05 Other | | 0.1228 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 1284253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284253 -515.0579 -515.0579 336.17914 -500.10041 192.75914 1315.8787 -515.0579 0 1284300 -515.06206 -515.06206 21.64215 -21.508173 67.091659 19.342964 -515.06206 0 1284400 -515.06214 -515.06214 0.58513072 -0.36296254 3.9636028 -1.8452481 -515.06214 0 1284500 -515.06214 -515.06214 0.017338813 0.066473926 -0.091378412 0.076920925 -515.06214 0 1284600 -515.06214 -515.06214 0.019417809 -0.0091458752 0.037576409 0.029822893 -515.06214 0 1284700 -515.06214 -515.06214 -3.5824341e-05 -2.4613314e-05 -4.3997883e-05 -3.8861826e-05 -515.06214 0 1284800 -515.06214 -515.06214 5.3184884e-08 4.4361179e-07 -1.8704314e-07 -9.7013999e-08 -515.06214 0 1284852 -515.06214 -515.06214 1.5363244e-08 2.1455554e-08 5.755556e-09 1.8878622e-08 -515.06214 0 Loop time of 0.906929 on 1 procs for 599 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 = -515.057896109 -515.062141101 -515.062141101 Force two-norm initial, final = 1.18522 2.34165e-11 Force max component initial, final = 1.03857 1.69402e-11 Final line search alpha, max atom move = 1 1.69402e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73288 | 0.73288 | 0.73288 | 0.0 | 80.81 Neigh | 0.072384 | 0.072384 | 0.072384 | 0.0 | 7.98 Comm | 0.017999 | 0.017999 | 0.017999 | 0.0 | 1.98 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.06 Other | | 0.083 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 1284852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284852 -514.95519 -514.95519 329.4046 -387.76494 115.94577 1260.033 -514.95519 0 1284900 -514.95884 -514.95884 -6.3921669 -16.96689 -23.744036 21.534425 -514.95884 0 1285000 -514.95891 -514.95891 -1.2274482 -3.2438722 -4.7710785 4.3326062 -514.95891 0 1285100 -514.95891 -514.95891 0.62371689 0.63644736 0.2650578 0.9696455 -514.95891 0 1285200 -514.95891 -514.95891 0.32303899 0.43118366 0.40213428 0.13579904 -514.95891 0 1285300 -514.95891 -514.95891 0.0023200035 -0.0014505759 -0.00043461501 0.0088452014 -514.95891 0 1285309 -514.95891 -514.95891 0.0078909961 -0.011938651 -0.0080078027 0.043619442 -514.95891 0 Loop time of 1.04589 on 1 procs for 457 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 = -514.955188931 -514.958913472 -514.958913472 Force two-norm initial, final = 1.10325 3.65168e-05 Force max component initial, final = 0.99464 3.44284e-05 Final line search alpha, max atom move = 1 3.44284e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84435 | 0.84435 | 0.84435 | 0.0 | 80.73 Neigh | 0.074636 | 0.074636 | 0.074636 | 0.0 | 7.14 Comm | 0.015283 | 0.015283 | 0.015283 | 0.0 | 1.46 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.04 Other | | 0.1111 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 Neighbor list builds = 76 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 : 1285309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285309 -515.06262 -515.06262 -283.99831 31.371807 266.80507 -1150.1718 -515.06262 0 1285400 -515.06624 -515.06624 -24.92634 -21.817616 -0.30975939 -52.651644 -515.06624 0 1285500 -515.06627 -515.06627 -2.0086657 -2.1204883 -0.22846926 -3.6770397 -515.06627 0 1285600 -515.06627 -515.06627 0.8032861 1.3739489 1.1035255 -0.067616079 -515.06627 0 1285700 -515.06627 -515.06627 -0.054098864 0.026050069 -0.3684389 0.18009224 -515.06627 0 1285800 -515.06627 -515.06627 -7.8233924e-05 -1.6547439e-05 7.0465688e-05 -0.00028862002 -515.06627 0 1285900 -515.06627 -515.06627 2.69179e-06 -2.4320408e-05 9.6877699e-08 3.2298901e-05 -515.06627 0 1286000 -515.06627 -515.06627 -8.9277706e-09 -4.6151171e-08 4.9257212e-09 1.4442138e-08 -515.06627 0 1286053 -515.06627 -515.06627 2.6451446e-09 1.5314335e-09 1.0375714e-09 5.3664287e-09 -515.06627 0 Loop time of 1.70559 on 1 procs for 744 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 = -515.062616944 -515.066269221 -515.066269221 Force two-norm initial, final = 0.99254 7.20294e-12 Force max component initial, final = 0.908061 4.23729e-12 Final line search alpha, max atom move = 1 4.23729e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3842 | 1.3842 | 1.3842 | 0.0 | 81.15 Neigh | 0.10413 | 0.10413 | 0.10413 | 0.0 | 6.10 Comm | 0.086309 | 0.086309 | 0.086309 | 0.0 | 5.06 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.05 Other | | 0.13 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20138 ave 20138 max 20138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20138 Ave neighs/atom = 173.603 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 : 1286053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286053 -514.97584 -514.97584 347.88607 -257.27482 142.68987 1158.2431 -514.97584 0 1286100 -514.9787 -514.9787 6.698874 13.293242 3.0350988 3.7682816 -514.9787 0 1286200 -514.97881 -514.97881 2.5587385 2.8715425 -3.3788762 8.1835491 -514.97881 0 1286300 -514.97881 -514.97881 -1.0107393 -1.2238514 1.4302283 -3.2385949 -514.97881 0 1286400 -514.97881 -514.97881 -0.080873773 0.055004576 -0.11465298 -0.18297292 -514.97881 0 1286500 -514.97881 -514.97881 -0.0074659272 -0.0074745688 -0.0079886051 -0.0069346075 -514.97881 0 1286600 -514.97881 -514.97881 -2.7387201e-06 -8.9046701e-07 1.0889444e-05 -1.8215137e-05 -514.97881 0 1286700 -514.97881 -514.97881 -8.6454924e-08 -1.1701282e-07 -1.1510928e-07 -2.7242676e-08 -514.97881 0 1286790 -514.97881 -514.97881 1.7628119e-07 1.922328e-07 1.1358575e-07 2.2302502e-07 -514.97881 0 Loop time of 1.69343 on 1 procs for 737 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 = -514.975838845 -514.978814779 -514.978814779 Force two-norm initial, final = 0.992436 2.49561e-10 Force max component initial, final = 0.914301 1.7604e-10 Final line search alpha, max atom move = 1 1.7604e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4354 | 1.4354 | 1.4354 | 0.0 | 84.76 Neigh | 0.074347 | 0.074347 | 0.074347 | 0.0 | 4.39 Comm | 0.040079 | 0.040079 | 0.040079 | 0.0 | 2.37 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.05 Other | | 0.1426 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20306 ave 20306 max 20306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20306 Ave neighs/atom = 175.052 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 : 1286790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286790 -514.90823 -514.90823 402.22593 7.2877629 89.389647 1110.0004 -514.90823 0 1286800 -514.91023 -514.91023 -50.653274 -3.4127231 -59.605398 -88.941702 -514.91023 0 1286900 -514.91068 -514.91068 -1.553543 -4.7795186 -0.90978577 1.0286755 -514.91068 0 1287000 -514.91068 -514.91068 0.19505978 0.96294309 -0.83465254 0.4568888 -514.91068 0 1287100 -514.91068 -514.91068 0.27412573 0.82010874 0.038388948 -0.03612048 -514.91068 0 1287200 -514.91068 -514.91068 0.026566412 0.044512946 0.079141092 -0.043954804 -514.91068 0 1287300 -514.91068 -514.91068 0.00030186341 -0.00030219555 0.00059615165 0.00061163412 -514.91068 0 1287400 -514.91068 -514.91068 4.8448128e-06 3.6495971e-07 1.4927428e-06 1.2676736e-05 -514.91068 0 1287464 -514.91068 -514.91068 6.2374179e-07 6.5318672e-07 3.3078129e-07 8.8725735e-07 -514.91068 0 Loop time of 0.999762 on 1 procs for 674 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 = -514.908226526 -514.91067922 -514.91067922 Force two-norm initial, final = 0.918812 9.33818e-10 Force max component initial, final = 0.876372 7.00496e-10 Final line search alpha, max atom move = 1 7.00496e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75802 | 0.75802 | 0.75802 | 0.0 | 75.82 Neigh | 0.10003 | 0.10003 | 0.10003 | 0.0 | 10.01 Comm | 0.054056 | 0.054056 | 0.054056 | 0.0 | 5.41 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.07 Other | | 0.08685 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 Neighbor list builds = 80 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 : 1287464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287464 -514.86441 -514.86441 426.01847 232.47383 64.717893 980.86369 -514.86441 0 1287500 -514.86611 -514.86611 6.367382 -2.3989087 -0.44397951 21.945034 -514.86611 0 1287600 -514.86624 -514.86624 1.4864282 0.30991783 1.9686835 2.1806834 -514.86624 0 1287700 -514.86625 -514.86625 -0.15208034 -0.058205949 -0.36120642 -0.036828665 -514.86625 0 1287764 -514.86625 -514.86625 0.0025957153 0.026431578 0.012593236 -0.031237668 -514.86625 0 Loop time of 0.656987 on 1 procs for 300 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 = -514.864408244 -514.866245905 -514.866245905 Force two-norm initial, final = 0.827502 4.00147e-05 Force max component initial, final = 0.774582 2.4669e-05 Final line search alpha, max atom move = 1 2.4669e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52859 | 0.52859 | 0.52859 | 0.0 | 80.46 Neigh | 0.059884 | 0.059884 | 0.059884 | 0.0 | 9.11 Comm | 0.025638 | 0.025638 | 0.025638 | 0.0 | 3.90 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.05 Other | | 0.0425 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20138 ave 20138 max 20138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20138 Ave neighs/atom = 173.603 Neighbor list builds = 52 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 : 1287764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287764 -514.8467 -514.8467 303.23487 225.46458 41.972073 642.26795 -514.8467 0 1287800 -514.84756 -514.84756 -16.866613 9.5546414 -57.555635 -2.5988467 -514.84756 0 1287900 -514.84763 -514.84763 -2.5844295 -7.9371276 1.7380197 -1.5541805 -514.84763 0 1288000 -514.84763 -514.84763 0.32146083 -0.34912027 -1.5790972 2.8926 -514.84763 0 1288100 -514.84763 -514.84763 -0.15282425 -0.14037317 -0.13916425 -0.17893533 -514.84763 0 1288200 -514.84763 -514.84763 0.0040822988 -0.00040191688 0.0022147029 0.010434111 -514.84763 0 1288300 -514.84763 -514.84763 0.00086410805 0.0011565732 0.001083195 0.00035255601 -514.84763 0 1288400 -514.84763 -514.84763 5.9466539e-07 3.4432035e-06 -2.0071439e-05 1.8412232e-05 -514.84763 0 1288500 -514.84763 -514.84763 6.6372956e-09 4.6063604e-09 2.0174586e-08 -4.8690598e-09 -514.84763 0 1288590 -514.84763 -514.84763 -2.3430266e-09 -3.794574e-09 -1.2627218e-08 9.392712e-09 -514.84763 0 Loop time of 1.72933 on 1 procs for 826 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 = -514.846695533 -514.847630531 -514.847630531 Force two-norm initial, final = 0.558392 1.50212e-11 Force max component initial, final = 0.507315 9.97625e-12 Final line search alpha, max atom move = 1 9.97625e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3878 | 1.3878 | 1.3878 | 0.0 | 80.25 Neigh | 0.083283 | 0.083283 | 0.083283 | 0.0 | 4.82 Comm | 0.068799 | 0.068799 | 0.068799 | 0.0 | 3.98 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.013082 | 0.013082 | 0.013082 | 0.0 | 0.76 Other | | 0.1762 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1288590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288590 -514.85329 -514.85329 -12.848316 -71.62751 -4.3131649 37.395727 -514.85329 0 1288600 -514.85355 -514.85355 14.43419 30.330557 41.275195 -28.303182 -514.85355 0 1288700 -514.85361 -514.85361 4.901145 1.769447 -3.8419018 16.77589 -514.85361 0 1288800 -514.85362 -514.85362 0.60125927 3.3543017 -0.50019479 -1.0503291 -514.85362 0 1288900 -514.85362 -514.85362 -2.6570437 -2.0117587 -2.9640677 -2.9953047 -514.85362 0 1289000 -514.85362 -514.85362 -0.96168179 -0.46016912 -1.1211919 -1.3036843 -514.85362 0 1289100 -514.85362 -514.85362 0.0097255787 0.020792656 0.08259514 -0.074211059 -514.85362 0 1289200 -514.85362 -514.85362 -0.0046161464 -0.0064006265 -0.0099002234 0.0024524107 -514.85362 0 1289300 -514.85362 -514.85362 -4.3836582e-05 -0.00041017818 0.00035206104 -7.3392601e-05 -514.85362 0 1289372 -514.85362 -514.85362 -1.7584808e-07 -1.1225607e-07 -1.6034382e-07 -2.5494435e-07 -514.85362 0 Loop time of 1.66873 on 1 procs for 782 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 = -514.853290524 -514.85361849 -514.85361849 Force two-norm initial, final = 0.115275 3.06171e-10 Force max component initial, final = 0.056587 2.01405e-10 Final line search alpha, max atom move = 1 2.01405e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4589 | 1.4589 | 1.4589 | 0.0 | 87.43 Neigh | 0.072555 | 0.072555 | 0.072555 | 0.0 | 4.35 Comm | 0.039875 | 0.039875 | 0.039875 | 0.0 | 2.39 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.05 Other | | 0.09635 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 1289372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289372 -514.88157 -514.88157 -237.36327 -254.55783 -31.242187 -426.28978 -514.88157 0 1289400 -514.88225 -514.88225 15.038745 54.265129 -3.5119506 -5.6369439 -514.88225 0 1289500 -514.88227 -514.88227 -3.287439 -1.7301485 -8.9457349 0.81356644 -514.88227 0 1289600 -514.88227 -514.88227 -0.47581111 -1.7088411 -1.6443231 1.9257309 -514.88227 0 1289700 -514.88227 -514.88227 -0.4311469 -0.043302342 -0.41400589 -0.83613247 -514.88227 0 1289800 -514.88227 -514.88227 -0.088662447 -0.10549724 -0.22310477 0.062614666 -514.88227 0 1289900 -514.88227 -514.88227 -0.15402288 -0.20833197 -0.025247708 -0.22848895 -514.88227 0 1289958 -514.88227 -514.88227 -0.012409806 -0.013266668 0.0063339249 -0.030296676 -514.88227 0 Loop time of 0.749414 on 1 procs for 586 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 = -514.881572301 -514.882273564 -514.882273564 Force two-norm initial, final = 0.42136 3.06999e-05 Force max component initial, final = 0.336774 2.39332e-05 Final line search alpha, max atom move = 1 2.39332e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66205 | 0.66205 | 0.66205 | 0.0 | 88.34 Neigh | 0.016085 | 0.016085 | 0.016085 | 0.0 | 2.15 Comm | 0.017226 | 0.017226 | 0.017226 | 0.0 | 2.30 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.07 Other | | 0.05337 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20286 ave 20286 max 20286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20286 Ave neighs/atom = 174.879 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 : 1289958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289958 -514.93034 -514.93034 -270.40418 -143.85109 -36.255006 -631.10645 -514.93034 0 1290000 -514.93161 -514.93161 -20.854182 -62.974734 -64.829012 65.241199 -514.93161 0 1290100 -514.93163 -514.93163 -0.38226216 -1.2360403 -2.5487681 2.6380219 -514.93163 0 1290200 -514.93163 -514.93163 0.57141985 1.3041505 -1.1669197 1.5770287 -514.93163 0 1290300 -514.93163 -514.93163 -1.0139709 -1.2249161 0.1009868 -1.9179834 -514.93163 0 1290400 -514.93163 -514.93163 0.049715093 0.018687321 0.092995029 0.037462928 -514.93163 0 1290500 -514.93163 -514.93163 0.0022785342 0.010337824 -0.0058899897 0.0023877685 -514.93163 0 1290544 -514.93163 -514.93163 0.032647574 0.023640774 0.023773954 0.050527996 -514.93163 0 Loop time of 0.79118 on 1 procs for 586 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 = -514.930338878 -514.93163039 -514.93163039 Force two-norm initial, final = 0.552257 4.80951e-05 Force max component initial, final = 0.498518 3.99114e-05 Final line search alpha, max atom move = 1 3.99114e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67074 | 0.67074 | 0.67074 | 0.0 | 84.78 Neigh | 0.021946 | 0.021946 | 0.021946 | 0.0 | 2.77 Comm | 0.017109 | 0.017109 | 0.017109 | 0.0 | 2.16 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.07 Other | | 0.08071 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 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 : 1290544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290544 -514.99656 -514.99656 -246.15942 78.680182 -65.055472 -752.10297 -514.99656 0 1290600 -514.99835 -514.99835 -2.780514 10.676105 2.7421975 -21.759845 -514.99835 0 1290700 -514.99837 -514.99837 -0.67135808 -1.12946 -0.8515596 -0.033054636 -514.99837 0 1290800 -514.99837 -514.99837 -0.76409892 -2.1071377 1.028757 -1.213916 -514.99837 0 1290900 -514.99837 -514.99837 0.0014186288 0.000153949 0.0018785308 0.0022234065 -514.99837 0 1290906 -514.99837 -514.99837 0.013552868 0.078851395 0.021242151 -0.059434941 -514.99837 0 Loop time of 0.447407 on 1 procs for 362 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 = -514.996560006 -514.998371955 -514.998371955 Force two-norm initial, final = 0.647452 8.08814e-05 Force max component initial, final = 0.594011 6.22679e-05 Final line search alpha, max atom move = 1 6.22679e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37112 | 0.37112 | 0.37112 | 0.0 | 82.95 Neigh | 0.031442 | 0.031442 | 0.031442 | 0.0 | 7.03 Comm | 0.012138 | 0.012138 | 0.012138 | 0.0 | 2.71 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.08 Other | | 0.03226 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20294 ave 20294 max 20294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20294 Ave neighs/atom = 174.948 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 : 1290906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290906 -515.07668 -515.07668 -272.75461 224.28047 -131.72691 -910.81739 -515.07668 0 1291000 -515.0792 -515.0792 -3.4563556 -13.699607 -9.5016202 12.83216 -515.0792 0 1291100 -515.07922 -515.07922 -4.3192745 -1.0413932 -1.3783189 -10.538112 -515.07922 0 1291200 -515.07923 -515.07923 4.7702071 5.3161307 5.0093305 3.98516 -515.07923 0 1291300 -515.07923 -515.07923 -1.352253 -1.9895058 -1.482933 -0.58432025 -515.07923 0 1291400 -515.07923 -515.07923 7.5348713e-05 -0.0080370113 0.0045355416 0.0037275159 -515.07923 0 1291500 -515.07923 -515.07923 3.9089949e-05 3.7192011e-05 1.8715976e-05 6.1361859e-05 -515.07923 0 1291600 -515.07923 -515.07923 -9.3276042e-09 -1.6396278e-07 2.5600384e-07 -1.2002388e-07 -515.07923 0 1291689 -515.07923 -515.07923 2.2438569e-08 5.8052703e-08 5.0656619e-10 8.7564392e-09 -515.07923 0 Loop time of 1.88556 on 1 procs for 783 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 = -515.076675997 -515.079225624 -515.079225624 Force two-norm initial, final = 0.800303 4.66808e-11 Force max component initial, final = 0.719274 4.58341e-11 Final line search alpha, max atom move = 1 4.58341e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.534 | 1.534 | 1.534 | 0.0 | 81.36 Neigh | 0.17178 | 0.17178 | 0.17178 | 0.0 | 9.11 Comm | 0.028345 | 0.028345 | 0.028345 | 0.0 | 1.50 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.05 Other | | 0.1504 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 Neighbor list builds = 154 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291689 -515.16702 -515.16702 -310.79849 328.86589 -215.59876 -1045.6626 -515.16702 0 1291700 -515.16995 -515.16995 -52.866469 -24.13242 -107.5908 -26.876192 -515.16995 0 1291800 -515.17027 -515.17027 14.567165 29.484769 6.4303575 7.7863681 -515.17027 0 1291900 -515.17027 -515.17027 1.6836455 3.1518098 -0.40144454 2.3005714 -515.17027 0 1292000 -515.17027 -515.17027 -0.19959082 -1.0076111 0.16111729 0.24772139 -515.17027 0 1292100 -515.17027 -515.17027 0.0001468844 0.00051481758 -0.00095895394 0.00088478956 -515.17027 0 1292200 -515.17027 -515.17027 8.3752755e-07 -4.5735224e-06 -4.9245089e-06 1.2010614e-05 -515.17027 0 1292300 -515.17027 -515.17027 -5.6497909e-09 2.3602619e-08 -1.624767e-08 -2.4304321e-08 -515.17027 0 1292329 -515.17027 -515.17027 -2.9684704e-10 -3.4112593e-10 -7.4248254e-10 1.9306734e-10 -515.17027 0 Loop time of 1.43348 on 1 procs for 640 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 = -515.167022717 -515.170274206 -515.170274206 Force two-norm initial, final = 0.936487 3.33566e-12 Force max component initial, final = 0.82565 9.67757e-13 Final line search alpha, max atom move = 1 9.67757e-13 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1575 | 1.1575 | 1.1575 | 0.0 | 80.75 Neigh | 0.098817 | 0.098817 | 0.098817 | 0.0 | 6.89 Comm | 0.033409 | 0.033409 | 0.033409 | 0.0 | 2.33 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.05 Other | | 0.1429 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1292329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292329 -515.26178 -515.26178 -311.01102 453.02731 -263.99609 -1122.0643 -515.26178 0 1292400 -515.26538 -515.26538 -75.746329 -63.29986 -94.508045 -69.431081 -515.26538 0 1292500 -515.26542 -515.26542 13.612332 21.471094 20.673305 -1.3074031 -515.26542 0 1292600 -515.26542 -515.26542 -0.31029288 -0.89728761 -0.69702792 0.6634369 -515.26542 0 1292700 -515.26542 -515.26542 -0.23986143 -0.35973527 -1.6898191 1.3299701 -515.26542 0 1292800 -515.26542 -515.26542 0.017982116 0.021867873 0.021960423 0.010118052 -515.26542 0 1292900 -515.26542 -515.26542 0.00085089016 -0.0042540863 -0.0044170166 0.011223773 -515.26542 0 1293000 -515.26542 -515.26542 -0.00074867919 -0.0004439428 -0.00095427817 -0.00084781659 -515.26542 0 1293015 -515.26542 -515.26542 4.2917807e-05 0.000552536 0.00032699866 -0.00075078124 -515.26542 0 Loop time of 1.29711 on 1 procs for 686 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 = -515.261776726 -515.265424168 -515.265424168 Force two-norm initial, final = 1.03034 8.77949e-07 Force max component initial, final = 0.88584 5.9279e-07 Final line search alpha, max atom move = 1 5.9279e-07 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0922 | 1.0922 | 1.0922 | 0.0 | 84.21 Neigh | 0.097372 | 0.097372 | 0.097372 | 0.0 | 7.51 Comm | 0.04011 | 0.04011 | 0.04011 | 0.0 | 3.09 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.05 Other | | 0.06652 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 Neighbor list builds = 196 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293015 -515.35222 -515.35222 -280.75871 552.86427 -255.38985 -1139.7506 -515.35222 0 1293100 -515.35589 -515.35589 -3.5792036 -27.102095 -5.3922902 21.756774 -515.35589 0 1293200 -515.35591 -515.35591 -0.27842469 -0.19828769 -0.17466848 -0.4623179 -515.35591 0 1293300 -515.35591 -515.35591 -0.38014382 -0.15692884 -0.56844088 -0.41506173 -515.35591 0 1293400 -515.35591 -515.35591 0.0018925634 0.0023897295 0.003740378 -0.00045241743 -515.35591 0 1293424 -515.35591 -515.35591 0.00034171143 0.0049919 0.0062696963 -0.010236462 -515.35591 0 Loop time of 0.512846 on 1 procs for 409 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 = -515.352216063 -515.355907787 -515.355907787 Force two-norm initial, final = 1.06807 1.02968e-05 Force max component initial, final = 0.899665 8.08147e-06 Final line search alpha, max atom move = 1 8.08147e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41825 | 0.41825 | 0.41825 | 0.0 | 81.55 Neigh | 0.039448 | 0.039448 | 0.039448 | 0.0 | 7.69 Comm | 0.012544 | 0.012544 | 0.012544 | 0.0 | 2.45 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.08 Other | | 0.04214 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 1293424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293424 -515.42744 -515.42744 -241.45164 557.77498 -206.64192 -1075.488 -515.42744 0 1293500 -515.43077 -515.43077 12.70512 36.066223 29.760439 -27.711302 -515.43077 0 1293600 -515.4308 -515.4308 -2.517132 -2.0404728 -2.6186514 -2.8922717 -515.4308 0 1293700 -515.4308 -515.4308 -6.1234229 -8.2834437 -7.3877811 -2.699044 -515.4308 0 1293800 -515.4308 -515.4308 0.089143974 0.84840771 0.30957479 -0.89055058 -515.4308 0 1293900 -515.4308 -515.4308 6.2827339e-05 -0.042494721 0.0045736648 0.038109539 -515.4308 0 1294000 -515.4308 -515.4308 1.3602663e-06 0.00014783274 -0.00016115233 1.7400393e-05 -515.4308 0 1294100 -515.4308 -515.4308 -8.0138954e-06 -9.4977283e-06 -8.0179307e-06 -6.5260273e-06 -515.4308 0 1294174 -515.4308 -515.4308 2.3607854e-08 1.2993048e-08 2.3293193e-08 3.4537322e-08 -515.4308 0 Loop time of 1.17588 on 1 procs for 750 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 = -515.427443312 -515.430804437 -515.430804437 Force two-norm initial, final = 1.01288 4.40485e-11 Force max component initial, final = 0.848824 2.72635e-11 Final line search alpha, max atom move = 1 2.72635e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93573 | 0.93573 | 0.93573 | 0.0 | 79.58 Neigh | 0.11 | 0.11 | 0.11 | 0.0 | 9.35 Comm | 0.033638 | 0.033638 | 0.033638 | 0.0 | 2.86 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.06 Other | | 0.09559 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20054 ave 20054 max 20054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20054 Ave neighs/atom = 172.879 Neighbor list builds = 98 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 : 1294174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294174 -515.47738 -515.47738 -225.10127 445.55615 -162.35077 -958.5092 -515.47738 0 1294200 -515.47982 -515.47982 -5.5682102 64.250318 38.522702 -119.47765 -515.47982 0 1294300 -515.48009 -515.48009 -8.1047808 10.470024 -10.966573 -23.817794 -515.48009 0 1294400 -515.4801 -515.4801 1.9682092 2.5178744 2.6438845 0.74286888 -515.4801 0 1294500 -515.4801 -515.4801 -1.4294045 -2.6093076 -0.48139969 -1.1975063 -515.4801 0 1294600 -515.4801 -515.4801 0.012782135 0.018557586 0.01268752 0.0071012997 -515.4801 0 1294619 -515.4801 -515.4801 -0.00023492862 -0.0023220673 0.0043845024 -0.0027672209 -515.4801 0 Loop time of 0.472334 on 1 procs for 445 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 = -515.47738304 -515.480096045 -515.480096045 Force two-norm initial, final = 0.880702 5.70722e-06 Force max component initial, final = 0.756408 3.45992e-06 Final line search alpha, max atom move = 1 3.45992e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38899 | 0.38899 | 0.38899 | 0.0 | 82.36 Neigh | 0.03138 | 0.03138 | 0.03138 | 0.0 | 6.64 Comm | 0.013799 | 0.013799 | 0.013799 | 0.0 | 2.92 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.09 Other | | 0.03764 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 1294619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294619 -515.49316 -515.49316 -67.124291 394.60514 -116.14307 -479.83495 -515.49316 0 1294700 -515.49425 -515.49425 34.245802 37.321883 36.439101 28.976422 -515.49425 0 1294800 -515.49429 -515.49429 14.830846 21.938772 21.952775 0.60099091 -515.49429 0 1294900 -515.49432 -515.49432 9.9150551 16.237935 16.182398 -2.6751684 -515.49432 0 1295000 -515.49433 -515.49433 -2.2732206 -2.5510201 -2.8811444 -1.3874974 -515.49433 0 1295100 -515.49434 -515.49434 0.05010506 -0.034012536 0.22871306 -0.044385344 -515.49434 0 1295148 -515.49434 -515.49434 0.062710425 -0.0096914516 0.058777196 0.13904553 -515.49434 0 Loop time of 1.30843 on 1 procs for 529 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.493156772 -515.494337883 -515.494337883 Force two-norm initial, final = 0.524183 0.000125684 Force max component initial, final = 0.378616 0.000109728 Final line search alpha, max atom move = 1 0.000109728 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84308 | 0.84308 | 0.84308 | 0.0 | 64.43 Neigh | 0.34608 | 0.34608 | 0.34608 | 0.0 | 26.45 Comm | 0.041433 | 0.041433 | 0.041433 | 0.0 | 3.17 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.04 Other | | 0.07717 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 Neighbor list builds = 478 Dangerous builds = 404 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295148 -515.46521 -515.46521 236.78932 430.17831 -70.454245 350.64391 -515.46521 0 1295200 -515.46652 -515.46652 -3.0486627 -2.154602 -0.78662707 -6.204759 -515.46652 0 1295300 -515.46657 -515.46657 0.12198264 0.34849506 0.23805926 -0.22060638 -515.46657 0 1295400 -515.46657 -515.46657 0.58459448 0.22379918 0.59467606 0.93530822 -515.46657 0 1295500 -515.46657 -515.46657 -0.019740356 -0.025306685 -0.03035883 -0.0035555521 -515.46657 0 1295600 -515.46657 -515.46657 -4.8045748e-05 -5.7997828e-05 -5.0479654e-05 -3.5659764e-05 -515.46657 0 1295686 -515.46657 -515.46657 -2.4300234e-06 -2.2823349e-06 -2.2029689e-06 -2.8047663e-06 -515.46657 0 Loop time of 0.958349 on 1 procs for 538 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 = -515.465213681 -515.466568294 -515.466568294 Force two-norm initial, final = 0.481025 3.36686e-09 Force max component initial, final = 0.33942 2.21316e-09 Final line search alpha, max atom move = 1 2.21316e-09 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77256 | 0.77256 | 0.77256 | 0.0 | 80.61 Neigh | 0.049268 | 0.049268 | 0.049268 | 0.0 | 5.14 Comm | 0.035295 | 0.035295 | 0.035295 | 0.0 | 3.68 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.06 Other | | 0.1005 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 1295686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295686 -515.39527 -515.39527 505.80722 406.45129 -42.798716 1153.7691 -515.39527 0 1295700 -515.39928 -515.39928 -198.82529 -426.69967 -188.00903 18.232829 -515.39928 0 1295800 -515.39976 -515.39976 6.8753826 6.2353308 8.762139 5.628678 -515.39976 0 1295900 -515.39977 -515.39977 0.16426603 0.20999751 0.10054193 0.18225864 -515.39977 0 1296000 -515.39977 -515.39977 0.00309286 -0.036280416 0.024424518 0.021134477 -515.39977 0 1296100 -515.39977 -515.39977 -0.0017342301 -0.0017158837 -0.0017642527 -0.0017225538 -515.39977 0 1296152 -515.39977 -515.39977 -3.2715165e-06 2.9751676e-06 5.3536121e-06 -1.8143329e-05 -515.39977 0 Loop time of 0.859104 on 1 procs for 466 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 = -515.395273705 -515.399767483 -515.399767483 Force two-norm initial, final = 1.03111 2.2314e-08 Force max component initial, final = 0.910466 1.43173e-08 Final line search alpha, max atom move = 1 1.43173e-08 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71861 | 0.71861 | 0.71861 | 0.0 | 83.65 Neigh | 0.057274 | 0.057274 | 0.057274 | 0.0 | 6.67 Comm | 0.032084 | 0.032084 | 0.032084 | 0.0 | 3.73 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.06 Other | | 0.05049 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20058 ave 20058 max 20058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20058 Ave neighs/atom = 172.914 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 : 1296152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296152 -515.29573 -515.29573 571.61736 204.7265 -55.773007 1565.8986 -515.29573 0 1296200 -515.30289 -515.30289 -5.1964333 -41.426845 23.859214 1.978331 -515.30289 0 1296300 -515.30304 -515.30304 5.8717074 5.6514582 1.128864 10.8348 -515.30304 0 1296400 -515.30304 -515.30304 -0.38735712 -0.41410684 -0.37777123 -0.37019329 -515.30304 0 1296500 -515.30304 -515.30304 0.0050440886 -0.073498233 0.070562448 0.018068051 -515.30304 0 1296600 -515.30304 -515.30304 -0.0002417087 -0.00061082646 0.00019882738 -0.00031312701 -515.30304 0 1296700 -515.30304 -515.30304 -5.9974687e-08 -4.0650321e-07 -2.9054321e-07 5.1712236e-07 -515.30304 0 1296745 -515.30304 -515.30304 1.0170645e-08 -6.7570626e-07 1.5430641e-07 5.5191179e-07 -515.30304 0 Loop time of 1.00399 on 1 procs for 593 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.295727537 -515.303037173 -515.303037173 Force two-norm initial, final = 1.33222 7.06586e-10 Force max component initial, final = 1.23601 5.33545e-10 Final line search alpha, max atom move = 1 5.33545e-10 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86093 | 0.86093 | 0.86093 | 0.0 | 85.75 Neigh | 0.028354 | 0.028354 | 0.028354 | 0.0 | 2.82 Comm | 0.027092 | 0.027092 | 0.027092 | 0.0 | 2.70 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.06 Other | | 0.08687 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 1296745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296745 -515.17541 -515.17541 470.54779 -133.95999 -102.86024 1648.4636 -515.17541 0 1296800 -515.18335 -515.18335 -16.783842 -17.246053 -28.50956 -4.5959126 -515.18335 0 1296900 -515.18339 -515.18339 7.6194284 4.0017047 -1.8914242 20.748005 -515.18339 0 1297000 -515.18339 -515.18339 -0.47934205 -2.4936602 -1.4357683 2.4914023 -515.18339 0 1297100 -515.18339 -515.18339 0.028143306 0.0882332 -0.055444503 0.051641222 -515.18339 0 1297200 -515.18339 -515.18339 -0.007909026 -0.002574572 -0.009987813 -0.011164693 -515.18339 0 1297300 -515.18339 -515.18339 -3.5284213e-06 5.0925736e-05 6.0261299e-05 -0.0001217723 -515.18339 0 1297358 -515.18339 -515.18339 2.4633648e-07 5.4505878e-07 1.0242056e-07 9.153009e-08 -515.18339 0 Loop time of 0.945451 on 1 procs for 613 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 = -515.17541219 -515.183391696 -515.183391696 Force two-norm initial, final = 1.39999 1.82848e-09 Force max component initial, final = 1.30156 4.419e-10 Final line search alpha, max atom move = 1 4.419e-10 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80203 | 0.80203 | 0.80203 | 0.0 | 84.83 Neigh | 0.035606 | 0.035606 | 0.035606 | 0.0 | 3.77 Comm | 0.022402 | 0.022402 | 0.022402 | 0.0 | 2.37 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.07 Other | | 0.08459 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 1297358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297358 -515.04018 -515.04018 328.15788 -494.77093 -169.91738 1649.1619 -515.04018 0 1297400 -515.04783 -515.04783 30.899958 23.430845 31.159015 38.110016 -515.04783 0 1297500 -515.04799 -515.04799 -19.324307 -26.435298 -14.660033 -16.877591 -515.04799 0 1297600 -515.04799 -515.04799 1.546228 4.5008597 2.5357993 -2.3979748 -515.04799 0 1297700 -515.04799 -515.04799 -3.1085928 -2.9107394 -1.820258 -4.594781 -515.04799 0 1297800 -515.04799 -515.04799 0.052831661 0.033773199 0.062363452 0.062358332 -515.04799 0 1297900 -515.04799 -515.04799 0.0067699389 -0.028933992 0.028087919 0.02115589 -515.04799 0 1298000 -515.04799 -515.04799 0.0012722328 0.0011443667 0.00083433885 0.0018379928 -515.04799 0 1298073 -515.04799 -515.04799 5.4601762e-05 -0.00038248577 -0.00027984776 0.00082613881 -515.04799 0 Loop time of 1.20888 on 1 procs for 715 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 = -515.04017694 -515.047989359 -515.047989359 Force two-norm initial, final = 1.45408 7.5484e-07 Force max component initial, final = 1.30242 6.5229e-07 Final line search alpha, max atom move = 1 6.5229e-07 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94075 | 0.94075 | 0.94075 | 0.0 | 77.82 Neigh | 0.093288 | 0.093288 | 0.093288 | 0.0 | 7.72 Comm | 0.058031 | 0.058031 | 0.058031 | 0.0 | 4.80 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.07 Other | | 0.1159 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1298073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298073 -514.89788 -514.89788 164.35165 -797.66666 -259.27269 1549.9943 -514.89788 0 1298100 -514.90437 -514.90437 -20.725029 -53.210211 -29.413725 20.448849 -514.90437 0 1298200 -514.9047 -514.9047 -14.392136 -0.60385864 0.0494337 -42.621982 -514.9047 0 1298300 -514.9047 -514.9047 -0.186749 -2.512138 0.59326732 1.3586237 -514.9047 0 1298400 -514.9047 -514.9047 0.49372591 0.48543481 0.58718203 0.40856088 -514.9047 0 1298500 -514.90471 -514.90471 0.0314236 0.013346474 -0.048680387 0.12960471 -514.90471 0 1298600 -514.90471 -514.90471 0.14247107 0.10482359 0.15766236 0.16492727 -514.90471 0 1298700 -514.90471 -514.90471 0.0034099304 0.012313933 0.0025721743 -0.0046563164 -514.90471 0 1298800 -514.90471 -514.90471 -0.00026683734 0.012877628 -0.013602247 -7.5893795e-05 -514.90471 0 1298900 -514.90471 -514.90471 5.5072164e-07 1.2082228e-07 3.6905439e-07 1.1622882e-06 -514.90471 0 1298925 -514.90471 -514.90471 3.4262564e-08 3.9322829e-08 2.7936893e-08 3.552797e-08 -514.90471 0 Loop time of 1.43246 on 1 procs for 852 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 = -514.897879422 -514.904705022 -514.904705022 Force two-norm initial, final = 1.46883 6.91511e-11 Force max component initial, final = 1.22431 3.10736e-11 Final line search alpha, max atom move = 1 3.10736e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1655 | 1.1655 | 1.1655 | 0.0 | 81.36 Neigh | 0.082761 | 0.082761 | 0.082761 | 0.0 | 5.78 Comm | 0.048768 | 0.048768 | 0.048768 | 0.0 | 3.40 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.07 Other | | 0.1342 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 158 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298925 -514.75636 -514.75636 76.422754 -875.27105 -331.19602 1435.7353 -514.75636 0 1299000 -514.76217 -514.76217 4.3575588 6.2209921 5.5071315 1.3445527 -514.76217 0 1299100 -514.7622 -514.7622 4.7734546 -0.12457756 6.5945951 7.8503462 -514.7622 0 1299200 -514.7622 -514.7622 0.14873729 0.45088193 -0.068369548 0.063699487 -514.7622 0 1299281 -514.7622 -514.7622 -0.0034779604 -0.020029704 0.0046056148 0.0049902077 -514.7622 0 Loop time of 0.504606 on 1 procs for 356 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 = -514.756361509 -514.762196019 -514.762196019 Force two-norm initial, final = 1.42222 2.45041e-05 Force max component initial, final = 1.13417 1.58286e-05 Final line search alpha, max atom move = 1 1.58286e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4245 | 0.4245 | 0.4245 | 0.0 | 84.13 Neigh | 0.02875 | 0.02875 | 0.02875 | 0.0 | 5.70 Comm | 0.013133 | 0.013133 | 0.013133 | 0.0 | 2.60 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.08 Other | | 0.03776 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 1299281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299281 -514.62366 -514.62366 119.46009 -687.84384 -348.53708 1394.7612 -514.62366 0 1299300 -514.62849 -514.62849 -192.8337 -337.53176 -29.685845 -211.28349 -514.62849 0 1299400 -514.62891 -514.62891 -14.628 -22.299036 1.9537545 -23.53872 -514.62891 0 1299500 -514.62891 -514.62891 0.58334947 1.5283796 -0.45341044 0.6750792 -514.62891 0 1299600 -514.62891 -514.62891 -1.0869917 -1.1113513 -1.1159733 -1.0336506 -514.62891 0 1299700 -514.62891 -514.62891 0.0027504721 -0.071901611 0.07044679 0.0097062369 -514.62891 0 1299800 -514.62891 -514.62891 -0.0014316204 -0.0033557412 0.00014511359 -0.0010842335 -514.62891 0 1299900 -514.62891 -514.62891 4.7960352e-06 1.590598e-06 8.9254121e-06 3.8720955e-06 -514.62891 0 1299972 -514.62891 -514.62891 4.9607154e-07 3.4613028e-07 4.0633131e-07 7.3575304e-07 -514.62891 0 Loop time of 1.2173 on 1 procs for 691 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 = -514.623655351 -514.628910542 -514.628910542 Force two-norm initial, final = 1.32454 9.69918e-10 Force max component initial, final = 1.10187 5.81101e-10 Final line search alpha, max atom move = 1 5.81101e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0408 | 1.0408 | 1.0408 | 0.0 | 85.50 Neigh | 0.034172 | 0.034172 | 0.034172 | 0.0 | 2.81 Comm | 0.046805 | 0.046805 | 0.046805 | 0.0 | 3.85 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.06 Other | | 0.09464 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 1299972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299972 -514.50732 -514.50732 201.04668 -408.88742 -319.45691 1331.4844 -514.50732 0 1300000 -514.5118 -514.5118 -41.451685 51.757263 -13.312555 -162.79976 -514.5118 0 1300100 -514.51197 -514.51197 -2.0514923 -0.1782056 -0.25968799 -5.7165833 -514.51197 0 1300200 -514.51197 -514.51197 1.2590503 0.27120804 1.8497452 1.6561976 -514.51197 0 1300300 -514.51197 -514.51197 0.36734694 0.60037919 -0.26104053 0.76270216 -514.51197 0 1300400 -514.51197 -514.51197 -0.10603882 -0.14243331 -0.04502726 -0.1306559 -514.51197 0 1300500 -514.51197 -514.51197 -0.022066741 0.0017253454 -0.035574299 -0.03235127 -514.51197 0 1300600 -514.51197 -514.51197 -0.0012007052 -0.00141398 -0.00089221496 -0.0012959205 -514.51197 0 1300659 -514.51197 -514.51197 7.9055867e-05 0.00015896835 -0.00019334444 0.00027154369 -514.51197 0 Loop time of 0.932132 on 1 procs for 687 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 = -514.50732168 -514.511971775 -514.511971775 Force two-norm initial, final = 1.19244 2.9593e-07 Force max component initial, final = 1.05199 2.14508e-07 Final line search alpha, max atom move = 1 2.14508e-07 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82844 | 0.82844 | 0.82844 | 0.0 | 88.88 Neigh | 0.022535 | 0.022535 | 0.022535 | 0.0 | 2.42 Comm | 0.020032 | 0.020032 | 0.020032 | 0.0 | 2.15 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.07 Other | | 0.06033 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 1300659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300659 -514.41358 -514.41358 281.83584 -154.52898 -259.92295 1259.9594 -514.41358 0 1300700 -514.41752 -514.41752 -64.116178 -107.34568 -32.426057 -52.576796 -514.41752 0 1300800 -514.41763 -514.41763 1.603423 1.7435741 -0.47594924 3.5426441 -514.41763 0 1300900 -514.41763 -514.41763 -0.62785856 -1.2669738 0.059158537 -0.67576039 -514.41763 0 1301000 -514.41763 -514.41763 0.021741502 -0.043155222 0.057768938 0.050610789 -514.41763 0 1301100 -514.41763 -514.41763 0.15885203 0.19681933 0.14133879 0.13839796 -514.41763 0 1301168 -514.41763 -514.41763 0.00091712124 -0.0032310821 -0.00034581465 0.0063282604 -514.41763 0 Loop time of 0.554525 on 1 procs for 509 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 = -514.413583491 -514.417626312 -514.417626312 Force two-norm initial, final = 1.08225 6.34731e-06 Force max component initial, final = 0.995636 5.00028e-06 Final line search alpha, max atom move = 1 5.00028e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46304 | 0.46304 | 0.46304 | 0.0 | 83.50 Neigh | 0.031433 | 0.031433 | 0.031433 | 0.0 | 5.67 Comm | 0.015471 | 0.015471 | 0.015471 | 0.0 | 2.79 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.09 Other | | 0.04401 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 1301168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301168 -514.3472 -514.3472 273.77636 -53.786365 -217.8828 1092.9982 -514.3472 0 1301200 -514.34997 -514.34997 -17.787116 -47.12474 26.671994 -32.908601 -514.34997 0 1301300 -514.35014 -514.35014 -1.1289268 0.054143251 -1.822557 -1.6183665 -514.35014 0 1301400 -514.35014 -514.35014 0.22805852 0.20555486 0.43506347 0.043557244 -514.35014 0 1301456 -514.35014 -514.35014 0.067552893 0.12985572 -0.036789731 0.10959269 -514.35014 0 Loop time of 0.328816 on 1 procs for 288 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 = -514.347201553 -514.350141035 -514.350141035 Force two-norm initial, final = 0.929092 0.00013784 Force max component initial, final = 0.863886 0.000102655 Final line search alpha, max atom move = 1 0.000102655 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26671 | 0.26671 | 0.26671 | 0.0 | 81.11 Neigh | 0.025339 | 0.025339 | 0.025339 | 0.0 | 7.71 Comm | 0.0097716 | 0.0097716 | 0.0097716 | 0.0 | 2.97 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.08 Other | | 0.02666 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1301456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301456 -514.30735 -514.30735 157.85389 -101.3166 -192.56568 767.44397 -514.30735 0 1301500 -514.30875 -514.30875 -11.447147 -12.632152 -6.8597029 -14.849585 -514.30875 0 1301600 -514.30879 -514.30879 -0.40581995 -1.2653256 -1.3735449 1.4214106 -514.30879 0 1301700 -514.30879 -514.30879 0.85431284 -1.2901939 2.2537918 1.5993406 -514.30879 0 1301800 -514.30879 -514.30879 0.062568857 0.039809209 0.10293237 0.044964988 -514.30879 0 1301898 -514.30879 -514.30879 -2.8946795e-05 0.00010971576 -0.00018068977 -1.5866372e-05 -514.30879 0 Loop time of 0.527969 on 1 procs for 442 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 = -514.307354521 -514.308789169 -514.308789169 Force two-norm initial, final = 0.662094 1.71064e-07 Force max component initial, final = 0.606699 1.42868e-07 Final line search alpha, max atom move = 1 1.42868e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45535 | 0.45535 | 0.45535 | 0.0 | 86.25 Neigh | 0.023997 | 0.023997 | 0.023997 | 0.0 | 4.55 Comm | 0.012661 | 0.012661 | 0.012661 | 0.0 | 2.40 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.08 Other | | 0.03548 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1301898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301898 -514.28781 -514.28781 41.43941 -140.11892 -130.10161 394.53876 -514.28781 0 1301900 -514.28785 -514.28785 87.222476 118.5535 115.75495 27.358973 -514.28785 0 1302000 -514.28819 -514.28819 2.2116567 3.8790643 1.283716 1.4721897 -514.28819 0 1302100 -514.28819 -514.28819 0.02046588 0.006170317 0.027334537 0.027892786 -514.28819 0 1302200 -514.28819 -514.28819 0.015422111 0.010276414 -0.0049152084 0.040905128 -514.28819 0 1302209 -514.28819 -514.28819 0.0041770915 0.0085701489 -0.0032601483 0.0072212739 -514.28819 0 Loop time of 0.686691 on 1 procs for 311 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 = -514.287814018 -514.288189406 -514.288189406 Force two-norm initial, final = 0.361176 9.9663e-06 Force max component initial, final = 0.311938 6.77639e-06 Final line search alpha, max atom move = 1 6.77639e-06 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59819 | 0.59819 | 0.59819 | 0.0 | 87.11 Neigh | 0.032002 | 0.032002 | 0.032002 | 0.0 | 4.66 Comm | 0.01018 | 0.01018 | 0.01018 | 0.0 | 1.48 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.05 Other | | 0.04587 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 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 : 1302209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302209 -514.28434 -514.28434 40.405736 -20.24862 -14.200135 155.66596 -514.28434 0 1302300 -514.2844 -514.2844 -0.30787741 0.50955251 -0.78420626 -0.64897849 -514.2844 0 1302400 -514.28441 -514.28441 0.74283198 1.2190155 0.71410731 0.29537318 -514.28441 0 1302500 -514.28441 -514.28441 -0.065951636 0.50548122 -0.27164761 -0.43168852 -514.28441 0 1302600 -514.28441 -514.28441 -0.01257846 -0.24966632 0.12022753 0.091703414 -514.28441 0 1302700 -514.28441 -514.28441 -0.0056584301 0.053763065 -0.0008240632 -0.069914292 -514.28441 0 1302745 -514.28441 -514.28441 0.0027738453 0.00029359912 0.031788945 -0.023761008 -514.28441 0 Loop time of 0.832019 on 1 procs for 536 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 = -514.284335701 -514.284405481 -514.284405481 Force two-norm initial, final = 0.131032 3.18109e-05 Force max component initial, final = 0.12308 2.51352e-05 Final line search alpha, max atom move = 1 2.51352e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72411 | 0.72411 | 0.72411 | 0.0 | 87.03 Neigh | 0.0094161 | 0.0094161 | 0.0094161 | 0.0 | 1.13 Comm | 0.029343 | 0.029343 | 0.029343 | 0.0 | 3.53 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.07 Other | | 0.06846 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 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 : 1302745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302745 -514.29699 -514.29699 44.940142 129.45687 101.9951 -96.631543 -514.29699 0 1302800 -514.2971 -514.2971 -0.65671624 -1.4995139 0.1560494 -0.62668426 -514.2971 0 1302900 -514.2971 -514.2971 -0.10704147 -0.43434217 -0.018009155 0.13122691 -514.2971 0 1303000 -514.2971 -514.2971 0.031332396 -0.04757142 0.12208098 0.019487632 -514.2971 0 1303040 -514.2971 -514.2971 0.036013378 0.016918251 0.064506708 0.026615175 -514.2971 0 Loop time of 0.557983 on 1 procs for 295 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 = -514.296991797 -514.297103533 -514.297103533 Force two-norm initial, final = 0.16177 6.22575e-05 Force max component initial, final = 0.10236 5.10044e-05 Final line search alpha, max atom move = 1 5.10044e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49204 | 0.49204 | 0.49204 | 0.0 | 88.18 Neigh | 0.0077941 | 0.0077941 | 0.0077941 | 0.0 | 1.40 Comm | 0.025958 | 0.025958 | 0.025958 | 0.0 | 4.65 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Modify | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.06 Other | | 0.03178 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20166 ave 20166 max 20166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20166 Ave neighs/atom = 173.845 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 : 1303040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303040 -514.32875 -514.32875 -37.785173 158.60768 173.37062 -445.33382 -514.32875 0 1303100 -514.32945 -514.32945 -18.259413 14.86708 -21.684668 -47.96065 -514.32945 0 1303200 -514.32947 -514.32947 13.234031 10.317928 10.232191 19.151974 -514.32947 0 1303300 -514.32948 -514.32948 2.9047397 -0.0080835788 -0.14030434 8.8626071 -514.32948 0 1303400 -514.32948 -514.32948 -5.0071147 -1.8681455 -7.8350411 -5.3181575 -514.32948 0 1303500 -514.32949 -514.32949 -0.0090005686 0.024700606 -0.027087479 -0.024614832 -514.32949 0 1303600 -514.32949 -514.32949 -0.00024969555 -0.001339329 -0.00046844403 0.0010586864 -514.32949 0 1303700 -514.32949 -514.32949 -4.6652348e-06 -6.8759247e-07 7.3231829e-06 -2.0631295e-05 -514.32949 0 1303800 -514.32949 -514.32949 -1.8212685e-06 -1.7586018e-06 -1.3265931e-06 -2.3786105e-06 -514.32949 0 1303827 -514.32949 -514.32949 1.9935941e-07 4.3748102e-07 1.2200064e-07 3.8596589e-08 -514.32949 0 Loop time of 1.54853 on 1 procs for 787 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 = -514.32874527 -514.329486888 -514.329486888 Force two-norm initial, final = 0.421935 3.63111e-10 Force max component initial, final = 0.352124 3.45886e-10 Final line search alpha, max atom move = 1 3.45886e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2802 | 1.2802 | 1.2802 | 0.0 | 82.67 Neigh | 0.12425 | 0.12425 | 0.12425 | 0.0 | 8.02 Comm | 0.047208 | 0.047208 | 0.047208 | 0.0 | 3.05 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.05 Other | | 0.09587 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 200 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303827 -514.38447 -514.38447 -206.52241 60.240401 186.1021 -865.90972 -514.38447 0 1303900 -514.38664 -514.38664 14.974186 22.710159 40.245539 -18.03314 -514.38664 0 1304000 -514.38668 -514.38668 -1.2168767 4.9756461 -5.6657506 -2.9605257 -514.38668 0 1304100 -514.38668 -514.38668 -2.3348473 -0.0052536524 -3.8623293 -3.1369591 -514.38668 0 1304200 -514.38668 -514.38668 -0.024037761 -0.032986595 -0.010491341 -0.028635348 -514.38668 0 1304300 -514.38668 -514.38668 -0.0014218967 0.0015779097 -0.0015553118 -0.004288288 -514.38668 0 1304400 -514.38668 -514.38668 -0.0003222155 0.0017913884 0.00020915121 -0.0029671861 -514.38668 0 1304500 -514.38668 -514.38668 -1.5824201e-05 2.5666045e-05 -4.0659432e-05 -3.2479216e-05 -514.38668 0 1304537 -514.38668 -514.38668 2.3948126e-06 2.5778419e-06 2.0757233e-06 2.5308727e-06 -514.38668 0 Loop time of 0.935258 on 1 procs for 710 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 = -514.384468505 -514.386681504 -514.386681504 Force two-norm initial, final = 0.741397 4.11203e-09 Force max component initial, final = 0.684634 2.03784e-09 Final line search alpha, max atom move = 1 2.03784e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78261 | 0.78261 | 0.78261 | 0.0 | 83.68 Neigh | 0.068305 | 0.068305 | 0.068305 | 0.0 | 7.30 Comm | 0.021678 | 0.021678 | 0.021678 | 0.0 | 2.32 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.07 Other | | 0.06186 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 1304537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304537 -514.46786 -514.46786 -296.8747 57.132673 206.00203 -1153.7588 -514.46786 0 1304600 -514.47138 -514.47138 35.247642 99.441403 40.437715 -34.136193 -514.47138 0 1304700 -514.47144 -514.47144 -0.40609965 -5.7187781 -4.4366927 8.9371719 -514.47144 0 1304800 -514.47145 -514.47145 -6.6183638 -7.731317 -7.5987499 -4.5250246 -514.47145 0 1304900 -514.47145 -514.47145 4.1284368 -3.7530755 12.425439 3.7129468 -514.47145 0 1305000 -514.47145 -514.47145 0.35855263 0.4561573 0.33365947 0.28584112 -514.47145 0 1305002 -514.47145 -514.47145 0.0047803184 -0.023917646 0.0017796848 0.036478916 -514.47145 0 Loop time of 0.906545 on 1 procs for 465 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 = -514.467856195 -514.471451723 -514.471451723 Force two-norm initial, final = 0.977577 6.10565e-05 Force max component initial, final = 0.912061 2.88384e-05 Final line search alpha, max atom move = 1 2.88384e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59799 | 0.59799 | 0.59799 | 0.0 | 65.96 Neigh | 0.22853 | 0.22853 | 0.22853 | 0.0 | 25.21 Comm | 0.033403 | 0.033403 | 0.033403 | 0.0 | 3.68 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.05 Other | | 0.04603 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 202 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305002 -514.57644 -514.57644 -256.51796 240.22511 261.97632 -1271.7553 -514.57644 0 1305100 -514.58074 -514.58074 4.9225957 -9.7648863 3.1322826 21.400391 -514.58074 0 1305200 -514.58078 -514.58078 -0.28952119 -0.54030445 0.49929284 -0.82755194 -514.58078 0 1305300 -514.58078 -514.58078 0.26293368 0.22338962 0.35071545 0.21469597 -514.58078 0 1305400 -514.58078 -514.58078 -0.00095604761 -0.014147006 0.001766138 0.0095127257 -514.58078 0 1305500 -514.58078 -514.58078 -8.8728216e-06 -0.0001404465 0.00011467939 -8.5135992e-07 -514.58078 0 1305561 -514.58078 -514.58078 3.5686517e-07 3.53428e-07 3.2216384e-07 3.9500368e-07 -514.58078 0 Loop time of 0.692668 on 1 procs for 559 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 = -514.576442306 -514.580777725 -514.580777725 Force two-norm initial, final = 1.0993 6.87144e-10 Force max component initial, final = 1.0051 3.1222e-10 Final line search alpha, max atom move = 1 3.1222e-10 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56208 | 0.56208 | 0.56208 | 0.0 | 81.15 Neigh | 0.046633 | 0.046633 | 0.046633 | 0.0 | 6.73 Comm | 0.018374 | 0.018374 | 0.018374 | 0.0 | 2.65 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.08 Other | | 0.06495 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 1305561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305561 -514.70313 -514.70313 -161.26118 520.46064 318.63611 -1322.8803 -514.70313 0 1305600 -514.70761 -514.70761 -33.998476 -96.124079 35.627015 -41.498365 -514.70761 0 1305700 -514.70787 -514.70787 3.4483926 -5.2083945 -4.0257546 19.579327 -514.70787 0 1305800 -514.70793 -514.70793 -9.9409781 -13.992092 -13.841483 -1.9893589 -514.70793 0 1305900 -514.70794 -514.70794 -6.5288445 -2.5058276 -2.8049304 -14.275775 -514.70794 0 1306000 -514.70794 -514.70794 0.36356852 0.15976154 0.77847 0.15247403 -514.70794 0 1306100 -514.70794 -514.70794 0.19208532 0.3162025 -0.065707218 0.32576068 -514.70794 0 1306200 -514.70794 -514.70794 0.16608983 -0.10017012 0.34196915 0.25647047 -514.70794 0 1306300 -514.70794 -514.70794 0.19389395 0.25851846 0.31470874 0.0084546363 -514.70794 0 1306400 -514.70794 -514.70794 0.0020153396 0.0018948003 0.0010048379 0.0031463805 -514.70794 0 1306500 -514.70794 -514.70794 0.0015635348 -3.5186057e-05 0.0017764418 0.0029493486 -514.70794 0 1306600 -514.70794 -514.70794 3.0948061e-05 5.9435026e-05 1.9625699e-05 1.3783457e-05 -514.70794 0 1306700 -514.70794 -514.70794 7.172324e-08 2.8505422e-07 3.8417481e-08 -1.0830198e-07 -514.70794 0 1306755 -514.70794 -514.70794 2.6649058e-09 1.4860262e-09 9.5827778e-09 -3.0740867e-09 -514.70794 0 Loop time of 1.88952 on 1 procs for 1194 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 = -514.703134205 -514.707939856 -514.707939856 Force two-norm initial, final = 1.20846 1.40843e-11 Force max component initial, final = 1.04531 7.57079e-12 Final line search alpha, max atom move = 1 7.57079e-12 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3559 | 1.3559 | 1.3559 | 0.0 | 71.76 Neigh | 0.27213 | 0.27213 | 0.27213 | 0.0 | 14.40 Comm | 0.088256 | 0.088256 | 0.088256 | 0.0 | 4.67 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0012157 | 0.0012157 | 0.0012157 | 0.0 | 0.06 Other | | 0.1718 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 340 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306755 -514.84102 -514.84102 -113.75686 740.9446 323.7353 -1405.9505 -514.84102 0 1306800 -514.8462 -514.8462 -62.354945 -48.435035 -115.3085 -23.321297 -514.8462 0 1306900 -514.84646 -514.84646 -33.821062 -58.910635 -43.024418 0.47186757 -514.84646 0 1307000 -514.84649 -514.84649 -16.654034 -23.402732 -24.033426 -2.5259435 -514.84649 0 1307100 -514.8465 -514.8465 -2.7694262 0.050444437 -0.063836374 -8.2948866 -514.8465 0 1307200 -514.8465 -514.8465 0.0029863421 -0.0034447404 -0.018012154 0.03041592 -514.8465 0 1307300 -514.8465 -514.8465 0.0016097434 0.013854309 -0.0041037792 -0.0049212993 -514.8465 0 1307400 -514.8465 -514.8465 5.1632532e-05 4.9436722e-05 4.4966708e-05 6.0494167e-05 -514.8465 0 1307500 -514.8465 -514.8465 -1.24111e-06 2.4973921e-06 3.5267299e-06 -9.7474521e-06 -514.8465 0 1307600 -514.8465 -514.8465 3.3500128e-10 1.5991158e-08 -6.1893971e-09 -8.7967574e-09 -514.8465 0 1307603 -514.8465 -514.8465 -1.4248845e-09 -1.5903495e-08 5.5085816e-09 6.1202598e-09 -514.8465 0 Loop time of 1.143 on 1 procs for 848 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 = -514.841023314 -514.846501028 -514.846501028 Force two-norm initial, final = 1.33894 1.89668e-11 Force max component initial, final = 1.11081 1.25605e-11 Final line search alpha, max atom move = 1 1.25605e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84436 | 0.84436 | 0.84436 | 0.0 | 73.87 Neigh | 0.17316 | 0.17316 | 0.17316 | 0.0 | 15.15 Comm | 0.038342 | 0.038342 | 0.038342 | 0.0 | 3.35 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.08 Other | | 0.08601 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 362 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307603 -514.98353 -514.98353 -168.58595 763.76906 264.27981 -1533.8067 -514.98353 0 1307700 -514.99 -514.99 -72.62874 -40.905598 -95.565841 -81.41478 -514.99 0 1307800 -514.99002 -514.99002 0.195067 -0.23835703 0.58210059 0.24145743 -514.99002 0 1307900 -514.99002 -514.99002 -0.44966545 -0.35570478 -0.49749008 -0.49580148 -514.99002 0 1308000 -514.99002 -514.99002 0.10731274 0.22463324 -0.043550225 0.14085521 -514.99002 0 1308100 -514.99002 -514.99002 6.5413927e-05 -7.3579809e-05 0.00030905886 -3.9237269e-05 -514.99002 0 1308200 -514.99002 -514.99002 3.5291979e-06 7.123384e-06 6.2428658e-06 -2.7786561e-06 -514.99002 0 1308300 -514.99002 -514.99002 1.8894318e-07 2.7657311e-07 5.4297144e-07 -2.52715e-07 -514.99002 0 1308400 -514.99002 -514.99002 2.6365207e-09 -8.8275407e-08 2.259865e-08 7.358632e-08 -514.99002 0 1308414 -514.99002 -514.99002 3.2165429e-08 3.1112724e-08 1.1745556e-08 5.3638006e-08 -514.99002 0 Loop time of 1.19062 on 1 procs for 811 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 = -514.983528591 -514.990020432 -514.990020432 Force two-norm initial, final = 1.43055 4.99634e-11 Force max component initial, final = 1.21173 4.23886e-11 Final line search alpha, max atom move = 1 4.23886e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99821 | 0.99821 | 0.99821 | 0.0 | 83.84 Neigh | 0.066397 | 0.066397 | 0.066397 | 0.0 | 5.58 Comm | 0.043927 | 0.043927 | 0.043927 | 0.0 | 3.69 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.07 Other | | 0.08104 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 100 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 : 1308414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308414 -515.12387 -515.12387 -335.8414 557.47291 139.71369 -1704.7108 -515.12387 0 1308500 -515.13181 -515.13181 -21.41926 19.451931 -27.950161 -55.759551 -515.13181 0 1308600 -515.13186 -515.13186 4.2089974 -7.7565049 -3.3339636 23.717461 -515.13186 0 1308700 -515.13187 -515.13187 -8.3782771 -11.661253 -11.944841 -1.5287371 -515.13187 0 1308800 -515.13187 -515.13187 -1.3214737 -2.1688425 1.7839468 -3.5795254 -515.13187 0 1308900 -515.13187 -515.13187 -0.10923126 0.36889699 -0.32342612 -0.37316465 -515.13187 0 1309000 -515.13187 -515.13187 -0.0011147868 -0.0098158549 0.020298791 -0.013827297 -515.13187 0 1309100 -515.13187 -515.13187 0.01301088 0.016082752 0.012799497 0.010150391 -515.13187 0 1309200 -515.13187 -515.13187 -3.0284504e-07 -1.3620415e-05 1.2532015e-05 1.798646e-07 -515.13187 0 1309245 -515.13187 -515.13187 1.0351931e-07 7.5214215e-08 7.9548547e-08 1.5579518e-07 -515.13187 0 Loop time of 1.07931 on 1 procs for 831 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 = -515.123867071 -515.131870663 -515.131870663 Force two-norm initial, final = 1.48914 4.28591e-10 Force max component initial, final = 1.34661 1.23102e-10 Final line search alpha, max atom move = 1 1.23102e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8501 | 0.8501 | 0.8501 | 0.0 | 78.76 Neigh | 0.10427 | 0.10427 | 0.10427 | 0.0 | 9.66 Comm | 0.032058 | 0.032058 | 0.032058 | 0.0 | 2.97 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.09 Other | | 0.09176 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 192 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309245 -515.2573 -515.2573 -526.02014 247.47501 10.456669 -1835.9921 -515.2573 0 1309300 -515.26618 -515.26618 137.66505 -51.749588 272.74175 192.00299 -515.26618 0 1309400 -515.26637 -515.26637 -1.674883 -1.946853 -3.8805792 0.80278309 -515.26637 0 1309500 -515.26638 -515.26638 0.82435105 -0.013811799 0.79908714 1.6877778 -515.26638 0 1309600 -515.26638 -515.26638 0.092030365 0.10993425 0.073360298 0.092796547 -515.26638 0 1309700 -515.26638 -515.26638 -0.0010766039 -0.0014181693 -0.00028421883 -0.0015274236 -515.26638 0 1309800 -515.26638 -515.26638 -1.0300919e-05 -2.7962908e-05 7.07384e-05 -7.3678247e-05 -515.26638 0 1309900 -515.26638 -515.26638 -5.3725877e-07 -8.5552072e-06 1.1926239e-05 -4.9828078e-06 -515.26638 0 1309930 -515.26638 -515.26638 -8.520292e-07 -6.6762719e-07 4.2690995e-08 -1.9311514e-06 -515.26638 0 Loop time of 0.795449 on 1 procs for 685 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 = -515.257297052 -515.266375422 -515.266375422 Force two-norm initial, final = 1.53506 2.85117e-09 Force max component initial, final = 1.45003 1.52547e-09 Final line search alpha, max atom move = 1 1.52547e-09 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66993 | 0.66993 | 0.66993 | 0.0 | 84.22 Neigh | 0.036372 | 0.036372 | 0.036372 | 0.0 | 4.57 Comm | 0.022447 | 0.022447 | 0.022447 | 0.0 | 2.82 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.09 Other | | 0.06581 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 1309930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309930 -515.37799 -515.37799 -651.17068 -54.971994 -74.801004 -1823.739 -515.37799 0 1310000 -515.38678 -515.38678 -52.057679 66.883805 78.690697 -301.74754 -515.38678 0 1310100 -515.38693 -515.38693 -1.2318424 -1.6283214 1.0282037 -3.0954095 -515.38693 0 1310200 -515.38693 -515.38693 -0.063626881 -0.20057931 0.020278346 -0.01057968 -515.38693 0 1310271 -515.38693 -515.38693 0.024992065 -0.0016789429 0.10369058 -0.027035444 -515.38693 0 Loop time of 0.435519 on 1 procs for 341 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 = -515.377988109 -515.38692583 -515.38692583 Force two-norm initial, final = 1.51197 8.5557e-05 Force max component initial, final = 1.43992 8.18418e-05 Final line search alpha, max atom move = 1 8.18418e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32827 | 0.32827 | 0.32827 | 0.0 | 75.37 Neigh | 0.064368 | 0.064368 | 0.064368 | 0.0 | 14.78 Comm | 0.012111 | 0.012111 | 0.012111 | 0.0 | 2.78 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.08 Other | | 0.03037 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 1310271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310271 -515.47748 -515.47748 -658.17347 -265.25246 -110.40117 -1598.8668 -515.47748 0 1310300 -515.48393 -515.48393 -30.29773 -89.128091 -68.837923 67.072825 -515.48393 0 1310400 -515.48432 -515.48432 13.44517 -5.7090162 29.705357 16.33917 -515.48432 0 1310500 -515.48435 -515.48435 -4.623998 -10.856239 -6.6340345 3.6182793 -515.48435 0 1310600 -515.48435 -515.48435 0.94676129 0.2752751 0.98897252 1.5760363 -515.48435 0 1310700 -515.48435 -515.48435 0.0085025867 0.015622966 0.018717787 -0.0088329936 -515.48435 0 1310800 -515.48435 -515.48435 0.00060523355 0.00051195153 0.00048557244 0.00081817668 -515.48435 0 1310900 -515.48435 -515.48435 -1.9544055e-06 -4.0671852e-06 -5.1691395e-06 3.3731084e-06 -515.48435 0 1310967 -515.48435 -515.48435 -1.1484089e-09 5.3166683e-09 -1.9980352e-08 1.1218457e-08 -515.48435 0 Loop time of 1.00441 on 1 procs for 696 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 = -515.47748259 -515.48435321 -515.48435321 Force two-norm initial, final = 1.3439 2.77307e-11 Force max component initial, final = 1.26192 1.57646e-11 Final line search alpha, max atom move = 1 1.57646e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83147 | 0.83147 | 0.83147 | 0.0 | 82.78 Neigh | 0.054468 | 0.054468 | 0.054468 | 0.0 | 5.42 Comm | 0.02388 | 0.02388 | 0.02388 | 0.0 | 2.38 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.07 Other | | 0.09369 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 1310967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310967 -515.54188 -515.54188 -456.50763 -345.06265 -68.769738 -955.69049 -515.54188 0 1311000 -515.54483 -515.54483 -29.3493 -15.029447 -66.189606 -6.8288481 -515.54483 0 1311100 -515.54505 -515.54505 2.2786665 -1.0615874 22.932186 -15.034599 -515.54505 0 1311200 -515.54506 -515.54506 5.3728574 9.8600028 8.5769482 -2.3183788 -515.54506 0 1311300 -515.54507 -515.54507 0.4905962 1.0645183 0.26081927 0.14645108 -515.54507 0 1311392 -515.54507 -515.54507 0.031528727 0.015497512 0.050283442 0.028805227 -515.54507 0 Loop time of 0.558436 on 1 procs for 425 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 = -515.54187835 -515.545067232 -515.545067232 Force two-norm initial, final = 0.849776 5.32644e-05 Force max component initial, final = 0.754032 3.96636e-05 Final line search alpha, max atom move = 1 3.96636e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43166 | 0.43166 | 0.43166 | 0.0 | 77.30 Neigh | 0.068247 | 0.068247 | 0.068247 | 0.0 | 12.22 Comm | 0.015545 | 0.015545 | 0.015545 | 0.0 | 2.78 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.08 Other | | 0.04248 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1311392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311392 -515.55695 -515.55695 -52.501267 -289.13988 42.212574 89.423508 -515.55695 0 1311400 -515.55764 -515.55764 20.877566 95.630034 6.0873087 -39.084644 -515.55764 0 1311500 -515.55787 -515.55787 26.880061 33.836835 14.300162 32.503185 -515.55787 0 1311600 -515.55788 -515.55788 1.4420822 0.4636575 1.8251811 2.0374081 -515.55788 0 1311700 -515.55788 -515.55788 0.028966614 0.012014089 0.038342634 0.036543121 -515.55788 0 1311800 -515.55788 -515.55788 -3.7137966e-05 -2.3640204e-05 -2.4484531e-05 -6.3289163e-05 -515.55788 0 1311890 -515.55788 -515.55788 -1.790786e-07 -4.9609387e-07 -5.0672021e-07 4.6557827e-07 -515.55788 0 Loop time of 0.677673 on 1 procs for 498 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 = -515.55694726 -515.557883494 -515.557883494 Force two-norm initial, final = 0.289913 7.36173e-10 Force max component initial, final = 0.228078 3.99677e-10 Final line search alpha, max atom move = 1 3.99677e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53492 | 0.53492 | 0.53492 | 0.0 | 78.93 Neigh | 0.03796 | 0.03796 | 0.03796 | 0.0 | 5.60 Comm | 0.05644 | 0.05644 | 0.05644 | 0.0 | 8.33 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.07 Other | | 0.04775 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 1311890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311890 -515.52308 -515.52308 241.73744 -333.71893 156.08473 902.84651 -515.52308 0 1311900 -515.52502 -515.52502 16.648214 35.694925 5.1371648 9.1125528 -515.52502 0 1312000 -515.52535 -515.52535 10.268971 14.774768 8.244556 7.78759 -515.52535 0 1312100 -515.52536 -515.52536 -2.5034447 -0.18303011 -4.4837082 -2.8435958 -515.52536 0 1312200 -515.52536 -515.52536 0.16833496 0.36142691 1.2923879 -1.1488099 -515.52536 0 1312300 -515.52536 -515.52536 -0.006997553 -0.018034139 0.0010542403 -0.0040127605 -515.52536 0 1312304 -515.52536 -515.52536 -0.00169617 0.00054994047 -0.0020819629 -0.0035564877 -515.52536 0 Loop time of 0.494804 on 1 procs for 414 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 = -515.523080535 -515.525356502 -515.525356502 Force two-norm initial, final = 0.811923 6.61397e-06 Force max component initial, final = 0.712158 2.80497e-06 Final line search alpha, max atom move = 1 2.80497e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41491 | 0.41491 | 0.41491 | 0.0 | 83.85 Neigh | 0.023526 | 0.023526 | 0.023526 | 0.0 | 4.75 Comm | 0.013847 | 0.013847 | 0.013847 | 0.0 | 2.80 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.09 Other | | 0.04198 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 1312304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312304 -515.4544 -515.4544 331.78892 -498.98987 244.89553 1249.4611 -515.4544 0 1312400 -515.45816 -515.45816 -30.201933 -43.32955 2.4423542 -49.718602 -515.45816 0 1312500 -515.45817 -515.45817 0.50453159 6.6626085 -3.8208403 -1.3281733 -515.45817 0 1312600 -515.45817 -515.45817 0.019029036 0.020632415 0.02433531 0.012119382 -515.45817 0 1312700 -515.45817 -515.45817 -0.00027004325 -0.0020490862 -0.00099183829 0.0022307947 -515.45817 0 1312715 -515.45817 -515.45817 0.00055707427 0.00039281537 0.00049882213 0.0007795853 -515.45817 0 Loop time of 0.477136 on 1 procs for 411 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 = -515.454400011 -515.45817131 -515.45817131 Force two-norm initial, final = 1.13197 1.27808e-06 Force max component initial, final = 0.985653 6.14885e-07 Final line search alpha, max atom move = 1 6.14885e-07 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38202 | 0.38202 | 0.38202 | 0.0 | 80.07 Neigh | 0.040261 | 0.040261 | 0.040261 | 0.0 | 8.44 Comm | 0.014538 | 0.014538 | 0.014538 | 0.0 | 3.05 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.08 Other | | 0.03983 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 1312715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312715 -515.3628 -515.3628 333.61705 -630.30731 310.49085 1320.6676 -515.3628 0 1312800 -515.36699 -515.36699 -0.68125362 -0.024095463 -1.3915233 -0.62814213 -515.36699 0 1312900 -515.367 -515.367 -0.49716935 -0.076802642 -0.64141208 -0.77329331 -515.367 0 1313000 -515.367 -515.367 -0.19456895 0.10324289 -0.2077725 -0.47917724 -515.367 0 1313100 -515.367 -515.367 0.063693545 0.21046133 -0.0089410329 -0.010439656 -515.367 0 1313200 -515.367 -515.367 0.046521018 0.046948491 0.027586387 0.065028177 -515.367 0 1313216 -515.367 -515.367 0.011910196 -0.015159222 0.038887734 0.012002076 -515.367 0 Loop time of 0.772444 on 1 procs for 501 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 = -515.362798554 -515.366999356 -515.366999356 Force two-norm initial, final = 1.23653 3.55752e-05 Force max component initial, final = 1.04195 3.06798e-05 Final line search alpha, max atom move = 1 3.06798e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59247 | 0.59247 | 0.59247 | 0.0 | 76.70 Neigh | 0.079054 | 0.079054 | 0.079054 | 0.0 | 10.23 Comm | 0.040189 | 0.040189 | 0.040189 | 0.0 | 5.20 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.07 Other | | 0.06007 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1313216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313216 -515.25889 -515.25889 349.14053 -620.07764 340.33303 1327.1662 -515.25889 0 1313300 -515.26316 -515.26316 -6.469687 6.4792257 -0.32302742 -25.565259 -515.26316 0 1313400 -515.26317 -515.26317 -1.6297053 0.39436262 -4.5550607 -0.72841777 -515.26317 0 1313500 -515.26317 -515.26317 -0.10142758 -0.0032381896 -0.12359676 -0.17744779 -515.26317 0 1313600 -515.26317 -515.26317 -0.0017703183 0.00047445029 0.0007577041 -0.0065431092 -515.26317 0 1313700 -515.26317 -515.26317 -5.2332696e-05 3.2560304e-05 -0.00013356193 -5.5996463e-05 -515.26317 0 1313800 -515.26317 -515.26317 -4.1773036e-09 -8.9753669e-08 2.0091137e-08 5.7130621e-08 -515.26317 0 1313834 -515.26317 -515.26317 -3.8240557e-08 1.9783543e-08 -6.8882969e-08 -6.5622247e-08 -515.26317 0 Loop time of 0.755815 on 1 procs for 618 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 = -515.258890386 -515.26317107 -515.26317107 Force two-norm initial, final = 1.24562 7.69358e-11 Force max component initial, final = 1.04721 5.43513e-11 Final line search alpha, max atom move = 1 5.43513e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64618 | 0.64618 | 0.64618 | 0.0 | 85.49 Neigh | 0.029585 | 0.029585 | 0.029585 | 0.0 | 3.91 Comm | 0.019753 | 0.019753 | 0.019753 | 0.0 | 2.61 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.08 Other | | 0.05952 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20138 ave 20138 max 20138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20138 Ave neighs/atom = 173.603 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 : 1313834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313834 -515.15302 -515.15302 340.83723 -536.48685 301.89183 1257.1067 -515.15302 0 1313900 -515.15694 -515.15694 10.250576 -4.5194113 45.772418 -10.501279 -515.15694 0 1314000 -515.15696 -515.15696 -1.5267422 -2.53127 -0.21630878 -1.8326478 -515.15696 0 1314100 -515.15696 -515.15696 0.053912783 0.18666701 -0.19996526 0.1750366 -515.15696 0 1314136 -515.15696 -515.15696 0.029627713 0.095189352 0.088765563 -0.095071775 -515.15696 0 Loop time of 0.471447 on 1 procs for 302 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 = -515.15301514 -515.156957659 -515.156957659 Force two-norm initial, final = 1.16471 0.000156191 Force max component initial, final = 0.992063 7.5149e-05 Final line search alpha, max atom move = 1 7.5149e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37344 | 0.37344 | 0.37344 | 0.0 | 79.21 Neigh | 0.037521 | 0.037521 | 0.037521 | 0.0 | 7.96 Comm | 0.010277 | 0.010277 | 0.010277 | 0.0 | 2.18 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.07 Other | | 0.04982 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 1314136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314136 -515.0537 -515.0537 337.36478 -414.00107 220.69216 1205.4033 -515.0537 0 1314200 -515.05715 -515.05715 30.318937 43.557339 54.634564 -7.2350907 -515.05715 0 1314300 -515.05718 -515.05718 -0.23637939 -0.34659264 -1.8979794 1.5354339 -515.05718 0 1314400 -515.05718 -515.05718 -0.010303473 -0.26468434 0.61215776 -0.37838383 -515.05718 0 1314500 -515.05718 -515.05718 0.98770543 1.1889924 0.81091233 0.96321162 -515.05718 0 1314600 -515.05718 -515.05718 -0.0014513441 -0.049689989 0.23856337 -0.19322741 -515.05718 0 1314700 -515.05718 -515.05718 -0.0044528443 -0.010737156 0.0093809106 -0.012002287 -515.05718 0 1314800 -515.05718 -515.05718 -0.0004569759 -0.0001868756 -0.00038206517 -0.00080198691 -515.05718 0 1314900 -515.05718 -515.05718 3.3078036e-08 1.0245886e-07 1.1139318e-07 -1.1461793e-07 -515.05718 0 1314987 -515.05718 -515.05718 8.2024124e-10 -6.4172122e-09 -5.1761979e-09 1.4054134e-08 -515.05718 0 Loop time of 1.09021 on 1 procs for 851 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 = -515.053697601 -515.057177891 -515.057177891 Force two-norm initial, final = 1.07711 2.45989e-11 Force max component initial, final = 0.951396 1.10915e-11 Final line search alpha, max atom move = 1 1.10915e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92002 | 0.92002 | 0.92002 | 0.0 | 84.39 Neigh | 0.034531 | 0.034531 | 0.034531 | 0.0 | 3.17 Comm | 0.028631 | 0.028631 | 0.028631 | 0.0 | 2.63 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.09 Other | | 0.1059 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20138 ave 20138 max 20138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20138 Ave neighs/atom = 173.603 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 : 1314987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314987 -515.16145 -515.16145 -284.70796 11.92061 273.22586 -1139.2704 -515.16145 0 1315000 -515.16476 -515.16476 9.3884103 115.72601 154.3382 -241.89898 -515.16476 0 1315100 -515.16511 -515.16511 -12.232322 -33.775216 -2.2402706 -0.68148016 -515.16511 0 1315200 -515.16511 -515.16511 0.98189392 2.7114154 2.5304392 -2.2961728 -515.16511 0 1315300 -515.16511 -515.16511 0.026935791 0.58075948 0.13884319 -0.63879531 -515.16511 0 1315369 -515.16511 -515.16511 -0.039917435 -0.0020322658 -0.027132445 -0.090587595 -515.16511 0 Loop time of 0.575741 on 1 procs for 382 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 = -515.161450863 -515.165110132 -515.165110132 Force two-norm initial, final = 0.985815 9.62474e-05 Force max component initial, final = 0.899338 7.15184e-05 Final line search alpha, max atom move = 1 7.15184e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45995 | 0.45995 | 0.45995 | 0.0 | 79.89 Neigh | 0.051168 | 0.051168 | 0.051168 | 0.0 | 8.89 Comm | 0.013143 | 0.013143 | 0.013143 | 0.0 | 2.28 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.01 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.07 Other | | 0.05103 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20294 ave 20294 max 20294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20294 Ave neighs/atom = 174.948 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 : 1315369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315369 -515.07705 -515.07705 380.52649 -212.37439 248.85994 1105.0939 -515.07705 0 1315400 -515.07975 -515.07975 12.931334 5.385932 14.470431 18.93764 -515.07975 0 1315500 -515.07986 -515.07986 1.0754886 1.0386477 3.9186819 -1.7308637 -515.07986 0 1315600 -515.07986 -515.07986 -0.050540681 0.76024764 -0.35063086 -0.56123883 -515.07986 0 1315700 -515.07986 -515.07986 -0.025678613 -0.027951285 -0.0097260614 -0.039358492 -515.07986 0 1315800 -515.07986 -515.07986 4.7089823e-06 -1.7552886e-05 -1.6389689e-05 4.8069521e-05 -515.07986 0 1315900 -515.07986 -515.07986 -5.79293e-08 -1.9863439e-07 -1.0916408e-07 1.3401057e-07 -515.07986 0 1315926 -515.07986 -515.07986 -3.2242188e-07 -2.6945255e-07 -8.7607929e-07 1.782662e-07 -515.07986 0 Loop time of 0.572072 on 1 procs for 557 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 = -515.077048598 -515.079859723 -515.079859723 Force two-norm initial, final = 0.958499 7.40808e-10 Force max component initial, final = 0.87224 6.91576e-10 Final line search alpha, max atom move = 1 6.91576e-10 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47532 | 0.47532 | 0.47532 | 0.0 | 83.09 Neigh | 0.032298 | 0.032298 | 0.032298 | 0.0 | 5.65 Comm | 0.017156 | 0.017156 | 0.017156 | 0.0 | 3.00 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.09 Other | | 0.04667 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20318 ave 20318 max 20318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20318 Ave neighs/atom = 175.155 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 : 1315926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315926 -515.0103 -515.0103 446.99847 80.856239 184.68207 1075.4571 -515.0103 0 1316000 -515.01262 -515.01262 29.209102 33.160105 17.075312 37.391888 -515.01262 0 1316100 -515.01265 -515.01265 -0.02506409 -0.46675971 0.20001261 0.19155483 -515.01265 0 1316200 -515.01265 -515.01265 0.034004404 0.17513134 -0.28560247 0.21248434 -515.01265 0 1316300 -515.01265 -515.01265 0.67502245 0.1099357 1.3052959 0.60983571 -515.01265 0 1316400 -515.01265 -515.01265 0.071651663 0.15739971 -0.18079461 0.23834988 -515.01265 0 1316500 -515.01265 -515.01265 0.0045262878 -0.016293799 0.017932418 0.011940244 -515.01265 0 1316600 -515.01265 -515.01265 0.018827234 0.0092577628 0.012434061 0.034789877 -515.01265 0 1316696 -515.01265 -515.01265 1.4315992e-07 7.876497e-07 -3.2599705e-07 -3.217291e-08 -515.01265 0 Loop time of 0.971191 on 1 procs for 770 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 = -515.010295585 -515.012646273 -515.012646273 Force two-norm initial, final = 0.902846 1.39406e-08 Force max component initial, final = 0.849004 2.83275e-09 Final line search alpha, max atom move = 1 2.83275e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83007 | 0.83007 | 0.83007 | 0.0 | 85.47 Neigh | 0.035384 | 0.035384 | 0.035384 | 0.0 | 3.64 Comm | 0.02323 | 0.02323 | 0.02323 | 0.0 | 2.39 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.08 Other | | 0.0816 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20310 ave 20310 max 20310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20310 Ave neighs/atom = 175.086 Neighbor list builds = 78 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 : 1316696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316696 -514.96649 -514.96649 450.92944 278.91228 128.23806 945.63799 -514.96649 0 1316700 -514.9672 -514.9672 -468.12177 -1184.3265 -622.31515 402.27633 -514.9672 0 1316800 -514.9682 -514.9682 0.27850975 9.5272732 -3.4980622 -5.1936818 -514.9682 0 1316900 -514.9682 -514.9682 -1.5086265 -1.0394851 -0.90721067 -2.5791836 -514.9682 0 1317000 -514.9682 -514.9682 -0.15678066 -0.14387463 -0.18375689 -0.14271046 -514.9682 0 1317100 -514.9682 -514.9682 6.7074574e-07 -3.9717509e-05 3.9184736e-05 2.5450102e-06 -514.9682 0 1317189 -514.9682 -514.9682 1.4249441e-07 1.6198629e-07 1.5656543e-07 1.089315e-07 -514.9682 0 Loop time of 0.591197 on 1 procs for 493 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 = -514.96648644 -514.968201296 -514.968201296 Force two-norm initial, final = 0.813266 1.97898e-10 Force max component initial, final = 0.746693 1.27924e-10 Final line search alpha, max atom move = 1 1.27924e-10 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49277 | 0.49277 | 0.49277 | 0.0 | 83.35 Neigh | 0.028466 | 0.028466 | 0.028466 | 0.0 | 4.81 Comm | 0.017297 | 0.017297 | 0.017297 | 0.0 | 2.93 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.09 Other | | 0.05204 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20138 ave 20138 max 20138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20138 Ave neighs/atom = 173.603 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 : 1317189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317189 -514.949 -514.949 303.59165 232.35507 60.76085 617.65904 -514.949 0 1317200 -514.94962 -514.94962 7.4921852 9.7539073 -8.1507775 20.873426 -514.94962 0 1317300 -514.94981 -514.94981 0.026070049 -0.74453547 -0.41041801 1.2331636 -514.94981 0 1317400 -514.94982 -514.94982 -0.7996138 -0.92482841 -0.94462074 -0.52939226 -514.94982 0 1317500 -514.94982 -514.94982 0.31312887 0.43277771 0.58411115 -0.077502257 -514.94982 0 1317600 -514.94982 -514.94982 8.0629697e-06 0.015501286 0.00031029372 -0.015787391 -514.94982 0 1317700 -514.94982 -514.94982 -3.1538037e-05 -3.4773616e-05 -2.8090767e-05 -3.1749729e-05 -514.94982 0 1317800 -514.94982 -514.94982 -5.3187222e-08 -1.444795e-07 -1.0638342e-07 9.1301257e-08 -514.94982 0 1317833 -514.94982 -514.94982 4.5086772e-08 5.0803141e-08 2.6515208e-08 5.7941965e-08 -514.94982 0 Loop time of 0.9652 on 1 procs for 644 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 = -514.948996282 -514.949818062 -514.949818062 Force two-norm initial, final = 0.540868 7.74548e-11 Force max component initial, final = 0.487834 4.57649e-11 Final line search alpha, max atom move = 1 4.57649e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8253 | 0.8253 | 0.8253 | 0.0 | 85.51 Neigh | 0.02644 | 0.02644 | 0.02644 | 0.0 | 2.74 Comm | 0.036653 | 0.036653 | 0.036653 | 0.0 | 3.80 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.07 Other | | 0.07596 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 1317833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317833 -514.95707 -514.95707 -20.42956 -83.858843 -18.298254 40.868416 -514.95707 0 1317900 -514.95738 -514.95738 2.0642973 0.59204195 1.5088799 4.09197 -514.95738 0 1318000 -514.9574 -514.9574 3.6098453 3.5403956 2.225887 5.0632534 -514.9574 0 1318100 -514.9574 -514.9574 -0.84073276 -0.68449571 -0.90896378 -0.92873879 -514.9574 0 1318200 -514.9574 -514.9574 -0.18373622 0.64663493 -1.3430855 0.14524195 -514.9574 0 1318300 -514.9574 -514.9574 -0.01289988 -0.015900228 -0.002466665 -0.020332748 -514.9574 0 1318400 -514.9574 -514.9574 -0.00014963456 -0.00067172447 5.7836302e-05 0.00016498449 -514.9574 0 1318500 -514.9574 -514.9574 -6.4851933e-05 -9.1976792e-05 -4.9167076e-05 -5.341193e-05 -514.9574 0 1318600 -514.9574 -514.9574 1.6193688e-07 1.1985204e-06 1.3740115e-06 -2.0867213e-06 -514.9574 0 1318667 -514.9574 -514.9574 -1.8257117e-08 -2.7601478e-08 -2.5926467e-08 -1.2434047e-09 -514.9574 0 Loop time of 1.18105 on 1 procs for 834 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 = -514.957069722 -514.9573973 -514.9573973 Force two-norm initial, final = 0.12316 3.69179e-11 Force max component initial, final = 0.0662438 2.18042e-11 Final line search alpha, max atom move = 1 2.18042e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0243 | 1.0243 | 1.0243 | 0.0 | 86.73 Neigh | 0.046687 | 0.046687 | 0.046687 | 0.0 | 3.95 Comm | 0.024356 | 0.024356 | 0.024356 | 0.0 | 2.06 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.07 Other | | 0.08474 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 1318667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318667 -514.98721 -514.98721 -253.07734 -274.51819 -84.764374 -399.94944 -514.98721 0 1318700 -514.9879 -514.9879 -14.950383 -32.891658 -31.799216 19.839726 -514.9879 0 1318800 -514.98793 -514.98793 -2.3508121 -2.790189 -2.3691333 -1.8931141 -514.98793 0 1318900 -514.98793 -514.98793 -0.047910067 -0.1460036 -0.29739134 0.29966474 -514.98793 0 1319000 -514.98793 -514.98793 -0.17135802 0.0093664097 -0.365833 -0.15760745 -514.98793 0 1319100 -514.98793 -514.98793 -0.0015128125 -0.025724163 -0.00089980469 0.022085531 -514.98793 0 1319200 -514.98793 -514.98793 -2.6312611e-06 6.7003341e-06 9.590453e-06 -2.418457e-05 -514.98793 0 1319270 -514.98793 -514.98793 -2.9827005e-08 -1.944432e-08 -3.9073713e-08 -3.0962983e-08 -514.98793 0 Loop time of 0.822551 on 1 procs for 603 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 = -514.987212009 -514.987932568 -514.987932568 Force two-norm initial, final = 0.419265 5.25985e-11 Force max component initial, final = 0.315934 3.08606e-11 Final line search alpha, max atom move = 1 3.08606e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66668 | 0.66668 | 0.66668 | 0.0 | 81.05 Neigh | 0.0495 | 0.0495 | 0.0495 | 0.0 | 6.02 Comm | 0.018884 | 0.018884 | 0.018884 | 0.0 | 2.30 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.07 Other | | 0.08675 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20294 ave 20294 max 20294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20294 Ave neighs/atom = 174.948 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 : 1319270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319270 -515.03632 -515.03632 -307.18432 -177.63505 -134.56602 -609.35188 -515.03632 0 1319300 -515.0376 -515.0376 3.8648405 14.84752 -14.068687 10.815689 -515.0376 0 1319400 -515.03764 -515.03764 -0.10194162 2.7330129 -1.1760375 -1.8628003 -515.03764 0 1319500 -515.03764 -515.03764 0.056365406 0.068632457 -0.042978132 0.14344189 -515.03764 0 1319600 -515.03764 -515.03764 0.062375942 0.15445575 0.14452884 -0.11185675 -515.03764 0 1319700 -515.03764 -515.03764 0.043901581 0.17139821 0.14411687 -0.18381034 -515.03764 0 1319800 -515.03764 -515.03764 0.0064192758 0.0082142109 0.010146087 0.00089752891 -515.03764 0 1319900 -515.03764 -515.03764 8.6705145e-05 -2.1802779e-05 2.5446112e-05 0.0002564721 -515.03764 0 1320000 -515.03764 -515.03764 1.9759241e-05 1.0386627e-05 2.430474e-05 2.4586356e-05 -515.03764 0 1320066 -515.03764 -515.03764 1.2166657e-08 -8.7890511e-08 -9.2350565e-08 2.1674105e-07 -515.03764 0 Loop time of 1.17458 on 1 procs for 796 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 = -515.036323874 -515.037635941 -515.037635941 Force two-norm initial, final = 0.55377 2.06565e-10 Force max component initial, final = 0.481285 1.71179e-10 Final line search alpha, max atom move = 1 1.71179e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0042 | 1.0042 | 1.0042 | 0.0 | 85.50 Neigh | 0.029043 | 0.029043 | 0.029043 | 0.0 | 2.47 Comm | 0.023309 | 0.023309 | 0.023309 | 0.0 | 1.98 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.07 Other | | 0.117 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 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 : 1320066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320066 -515.10082 -515.10082 -302.38757 33.187744 -187.45344 -752.89702 -515.10082 0 1320100 -515.10267 -515.10267 -1.4637775 0.1086398 -3.4177013 -1.082271 -515.10267 0 1320200 -515.1027 -515.1027 6.8496946 8.1281762 4.6201726 7.8007351 -515.1027 0 1320300 -515.1027 -515.1027 -4.0943387 -2.7349038 -1.6543549 -7.8937575 -515.1027 0 1320400 -515.1027 -515.1027 1.2019832 1.7806935 1.2101116 0.61514454 -515.1027 0 1320500 -515.1027 -515.1027 -0.023067887 -0.048728136 0.011275747 -0.031751273 -515.1027 0 1320600 -515.1027 -515.1027 -0.017070716 0.016675205 -0.049059108 -0.018828244 -515.1027 0 1320700 -515.1027 -515.1027 0.00061063141 0.00010477103 0.0008665186 0.00086060459 -515.1027 0 1320800 -515.1027 -515.1027 -0.00016468395 -0.00014692773 -0.00016723486 -0.00017988926 -515.1027 0 1320880 -515.1027 -515.1027 -1.5670197e-07 -6.6289559e-08 -2.4314684e-07 -1.6066951e-07 -515.1027 0 Loop time of 1.19845 on 1 procs for 814 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 = -515.100817102 -515.102702977 -515.102702977 Force two-norm initial, final = 0.661936 2.55752e-10 Force max component initial, final = 0.594567 1.9199e-10 Final line search alpha, max atom move = 1 1.9199e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0364 | 1.0364 | 1.0364 | 0.0 | 86.48 Neigh | 0.045533 | 0.045533 | 0.045533 | 0.0 | 3.80 Comm | 0.024474 | 0.024474 | 0.024474 | 0.0 | 2.04 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.07 Other | | 0.09107 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20274 ave 20274 max 20274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20274 Ave neighs/atom = 174.776 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 : 1320880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320880 -515.17744 -515.17744 -317.13565 212.72946 -255.16184 -908.97456 -515.17744 0 1320900 -515.17988 -515.17988 18.027387 36.490305 21.696307 -4.1044516 -515.17988 0 1321000 -515.18002 -515.18002 -0.79768129 5.7435683 -10.001487 1.8648751 -515.18002 0 1321100 -515.18002 -515.18002 0.90596556 1.3454022 0.44468184 0.9278126 -515.18002 0 1321200 -515.18002 -515.18002 0.14412868 0.27293607 -0.0034375932 0.16288756 -515.18002 0 1321300 -515.18002 -515.18002 0.0006015759 0.0070138421 0.0038604999 -0.0090696143 -515.18002 0 1321400 -515.18002 -515.18002 8.4604607e-07 -1.9963518e-05 2.4101209e-05 -1.5995529e-06 -515.18002 0 1321462 -515.18002 -515.18002 1.1739269e-08 1.8926628e-07 -5.6137923e-09 -1.4843468e-07 -515.18002 0 Loop time of 0.934797 on 1 procs for 582 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 = -515.177436384 -515.180020419 -515.180020419 Force two-norm initial, final = 0.815491 9.95793e-10 Force max component initial, final = 0.717714 2.00572e-10 Final line search alpha, max atom move = 1 2.00572e-10 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75486 | 0.75486 | 0.75486 | 0.0 | 80.75 Neigh | 0.078696 | 0.078696 | 0.078696 | 0.0 | 8.42 Comm | 0.01822 | 0.01822 | 0.01822 | 0.0 | 1.95 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.06 Other | | 0.08236 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1321462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321462 -515.26228 -515.26228 -331.75002 360.59829 -331.54202 -1024.3063 -515.26228 0 1321500 -515.26535 -515.26535 12.50747 -21.761021 43.153088 16.130342 -515.26535 0 1321600 -515.26545 -515.26545 5.6567344 16.051882 6.9820772 -6.0637559 -515.26545 0 1321700 -515.26546 -515.26546 -1.090344 -1.5487291 -0.1512205 -1.5710823 -515.26546 0 1321800 -515.26546 -515.26546 -0.010924323 -0.037358422 0.013573856 -0.0089884043 -515.26546 0 1321900 -515.26546 -515.26546 0.00035515261 0.00018650146 0.00049125869 0.00038769768 -515.26546 0 1322000 -515.26546 -515.26546 2.3564848e-06 7.7903059e-06 -3.5036443e-06 2.7827927e-06 -515.26546 0 1322068 -515.26546 -515.26546 1.3965702e-08 1.8824785e-08 6.2808122e-09 1.679151e-08 -515.26546 0 Loop time of 0.766275 on 1 procs for 606 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 = -515.262283128 -515.265455044 -515.265455044 Force two-norm initial, final = 0.947615 2.17528e-11 Force max component initial, final = 0.808651 1.48564e-11 Final line search alpha, max atom move = 1 1.48564e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65172 | 0.65172 | 0.65172 | 0.0 | 85.05 Neigh | 0.037008 | 0.037008 | 0.037008 | 0.0 | 4.83 Comm | 0.01983 | 0.01983 | 0.01983 | 0.0 | 2.59 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.08 Other | | 0.05697 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1322068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322068 -515.34923 -515.34923 -323.21785 487.43872 -377.99973 -1079.0925 -515.34923 0 1322100 -515.35259 -515.35259 -54.503157 -43.872074 -48.712531 -70.924866 -515.35259 0 1322200 -515.3527 -515.3527 8.0658128 14.058086 6.5832405 3.556112 -515.3527 0 1322300 -515.3527 -515.3527 -1.5756533 -2.6044071 -2.6530997 0.53054696 -515.3527 0 1322400 -515.3527 -515.3527 0.6503756 1.7183708 2.2472174 -2.0144614 -515.3527 0 1322500 -515.3527 -515.3527 -0.35369346 -0.40804382 -0.65918362 0.0061470617 -515.3527 0 1322600 -515.3527 -515.3527 -0.00094507841 -0.0010992944 -0.0014655147 -0.00027042609 -515.3527 0 1322665 -515.3527 -515.3527 0.00052113191 0.00017843022 0.0013944909 -9.5253944e-06 -515.3527 0 Loop time of 0.67584 on 1 procs for 597 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 = -515.349228668 -515.352699294 -515.352699294 Force two-norm initial, final = 1.02952 1.24056e-06 Force max component initial, final = 0.85176 1.10069e-06 Final line search alpha, max atom move = 1 1.10069e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56434 | 0.56434 | 0.56434 | 0.0 | 83.50 Neigh | 0.037913 | 0.037913 | 0.037913 | 0.0 | 5.61 Comm | 0.019571 | 0.019571 | 0.019571 | 0.0 | 2.90 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.08 Other | | 0.05336 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 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 : 1322665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322665 -515.4295 -515.4295 -306.66323 537.16275 -373.29199 -1083.8604 -515.4295 0 1322700 -515.43283 -515.43283 -2.7236573 28.005746 -70.150623 33.973905 -515.43283 0 1322800 -515.43297 -515.43297 2.8990685 2.2594381 2.0855675 4.3521999 -515.43297 0 1322900 -515.43297 -515.43297 -1.3687298 -3.4419284 3.8860836 -4.5503445 -515.43297 0 1323000 -515.43297 -515.43297 -0.0087104729 0.032113086 -0.00069357224 -0.057550932 -515.43297 0 1323100 -515.43297 -515.43297 -1.1685657e-05 -3.7810428e-06 -2.3697753e-05 -7.5781749e-06 -515.43297 0 1323103 -515.43297 -515.43297 -2.6135745e-05 -2.513498e-05 -2.5598053e-05 -2.7674203e-05 -515.43297 0 Loop time of 0.557752 on 1 procs for 438 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 = -515.429502298 -515.432973251 -515.432973251 Force two-norm initial, final = 1.0436 4.34113e-08 Force max component initial, final = 0.855382 2.18434e-08 Final line search alpha, max atom move = 1 2.18434e-08 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45018 | 0.45018 | 0.45018 | 0.0 | 80.71 Neigh | 0.029181 | 0.029181 | 0.029181 | 0.0 | 5.23 Comm | 0.02288 | 0.02288 | 0.02288 | 0.0 | 4.10 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.08 Other | | 0.05498 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 1323103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323103 -515.49216 -515.49216 -270.95547 506.88258 -318.91593 -1000.8331 -515.49216 0 1323200 -515.49521 -515.49521 -5.0791912 -18.965423 4.8559207 -1.1280713 -515.49521 0 1323300 -515.49522 -515.49522 -0.69927991 -1.1181978 -1.1601227 0.18048075 -515.49522 0 1323400 -515.49522 -515.49522 -0.34568194 -1.5898362 0.26722642 0.28556399 -515.49522 0 1323500 -515.49522 -515.49522 0.052014644 -0.042554678 -0.0051190417 0.20371765 -515.49522 0 1323600 -515.49522 -515.49522 -0.0015277339 -0.00287678 0.0014000213 -0.0031064429 -515.49522 0 1323700 -515.49522 -515.49522 -2.814647e-06 -3.4555469e-06 -5.4188822e-06 4.3048823e-07 -515.49522 0 1323800 -515.49522 -515.49522 -6.4355383e-08 -3.2415895e-07 -8.2672075e-08 2.1376488e-07 -515.49522 0 1323858 -515.49522 -515.49522 5.2545759e-08 2.2349244e-08 -4.5663867e-08 1.809519e-07 -515.49522 0 Loop time of 0.882387 on 1 procs for 755 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 = -515.492161307 -515.49521729 -515.49521729 Force two-norm initial, final = 0.959735 1.48615e-10 Force max component initial, final = 0.789731 1.42805e-10 Final line search alpha, max atom move = 1 1.42805e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76045 | 0.76045 | 0.76045 | 0.0 | 86.18 Neigh | 0.032834 | 0.032834 | 0.032834 | 0.0 | 3.72 Comm | 0.022466 | 0.022466 | 0.022466 | 0.0 | 2.55 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.08 Other | | 0.06575 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20058 ave 20058 max 20058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20058 Ave neighs/atom = 172.914 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 : 1323858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323858 -515.52665 -515.52665 -182.92612 445.13431 -236.51982 -757.39284 -515.52665 0 1323900 -515.52836 -515.52836 -0.87805082 19.527819 36.508592 -58.670564 -515.52836 0 1324000 -515.52848 -515.52848 33.927803 6.0792825 11.078072 84.626055 -515.52848 0 1324100 -515.5285 -515.5285 3.3408681 -0.028528423 -0.0089372113 10.06007 -515.5285 0 1324200 -515.5285 -515.5285 -11.735925 -18.800437 -18.481467 2.0741274 -515.5285 0 1324300 -515.52851 -515.52851 -0.056390758 -0.064671942 -0.62378569 0.51928536 -515.52851 0 1324359 -515.52851 -515.52851 0.0043124047 0.055459046 -0.05256278 0.010040948 -515.52851 0 Loop time of 0.959139 on 1 procs for 501 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 = -515.526650537 -515.528506517 -515.528506517 Force two-norm initial, final = 0.747074 6.16709e-05 Force max component initial, final = 0.59755 4.37392e-05 Final line search alpha, max atom move = 1 4.37392e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66317 | 0.66317 | 0.66317 | 0.0 | 69.14 Neigh | 0.16072 | 0.16072 | 0.16072 | 0.0 | 16.76 Comm | 0.04086 | 0.04086 | 0.04086 | 0.0 | 4.26 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.05 Other | | 0.09377 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 333 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324359 -515.52066 -515.52066 94.509907 484.27123 -132.64706 -68.094445 -515.52066 0 1324400 -515.52155 -515.52155 12.338907 -25.292621 13.965037 48.344306 -515.52155 0 1324500 -515.52158 -515.52158 -6.8638926 -8.7441185 -8.8397198 -3.0078395 -515.52158 0 1324600 -515.52161 -515.52161 3.1361971 15.75688 -16.275565 9.9272765 -515.52161 0 1324700 -515.52162 -515.52162 -0.1578748 0.13270487 0.08627486 -0.69260413 -515.52162 0 1324800 -515.52162 -515.52162 0.60281413 0.25654997 0.49870984 1.0531826 -515.52162 0 1324858 -515.52162 -515.52162 0.015856385 -0.0017296644 0.035117463 0.014181356 -515.52162 0 Loop time of 1.12839 on 1 procs for 499 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 = -515.520661875 -515.521624313 -515.521624313 Force two-norm initial, final = 0.428648 3.81215e-05 Force max component initial, final = 0.38203 2.77074e-05 Final line search alpha, max atom move = 1 2.77074e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80754 | 0.80754 | 0.80754 | 0.0 | 71.57 Neigh | 0.20948 | 0.20948 | 0.20948 | 0.0 | 18.56 Comm | 0.029891 | 0.029891 | 0.029891 | 0.0 | 2.65 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.05 Other | | 0.08082 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20062 ave 20062 max 20062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20062 Ave neighs/atom = 172.948 Neighbor list builds = 214 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324858 -515.46745 -515.46745 479.64773 566.1537 -35.94564 908.73514 -515.46745 0 1324900 -515.47064 -515.47064 24.076611 86.9434 9.934082 -24.647648 -515.47064 0 1325000 -515.47075 -515.47075 -9.1049072 -10.001778 -6.9401357 -10.372808 -515.47075 0 1325100 -515.47076 -515.47076 0.64885355 0.6118421 0.59262348 0.74209506 -515.47076 0 1325200 -515.47076 -515.47076 0.13253515 -0.65682734 0.26402887 0.79040392 -515.47076 0 1325294 -515.47076 -515.47076 0.0012526081 -0.0015003524 0.0034474858 0.0018106907 -515.47076 0 Loop time of 0.529656 on 1 procs for 436 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 = -515.467453122 -515.470759934 -515.470759934 Force two-norm initial, final = 0.898176 3.33517e-06 Force max component initial, final = 0.716914 2.72064e-06 Final line search alpha, max atom move = 1 2.72064e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41773 | 0.41773 | 0.41773 | 0.0 | 78.87 Neigh | 0.053421 | 0.053421 | 0.053421 | 0.0 | 10.09 Comm | 0.016181 | 0.016181 | 0.016181 | 0.0 | 3.05 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.08 Other | | 0.04179 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20054 ave 20054 max 20054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20054 Ave neighs/atom = 172.879 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 : 1325294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325294 -515.37652 -515.37652 673.08908 481.43096 -10.105993 1547.9423 -515.37652 0 1325300 -515.38195 -515.38195 35.576975 111.23103 39.383156 -43.88326 -515.38195 0 1325400 -515.38354 -515.38354 3.0127459 7.0309653 0.095111328 1.912161 -515.38354 0 1325500 -515.38355 -515.38355 1.4741615 2.9404836 0.4553281 1.0266727 -515.38355 0 1325600 -515.38355 -515.38355 -0.22636644 -0.36896359 -0.96366588 0.65353014 -515.38355 0 1325700 -515.38355 -515.38355 0.0067970344 0.001916305 0.028169895 -0.0096950963 -515.38355 0 1325800 -515.38355 -515.38355 0.001231419 0.0030667955 -0.0044240839 0.0050515453 -515.38355 0 1325900 -515.38355 -515.38355 2.4731304e-05 3.2042262e-05 -1.5955142e-05 5.8106792e-05 -515.38355 0 1325944 -515.38355 -515.38355 8.18864e-05 4.8818095e-05 0.00012278126 7.4059844e-05 -515.38355 0 Loop time of 0.888974 on 1 procs for 650 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 = -515.376520193 -515.383551598 -515.383551598 Force two-norm initial, final = 1.35744 1.1979e-07 Force max component initial, final = 1.22149 9.6924e-08 Final line search alpha, max atom move = 1 9.6924e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71372 | 0.71372 | 0.71372 | 0.0 | 80.29 Neigh | 0.061601 | 0.061601 | 0.061601 | 0.0 | 6.93 Comm | 0.033604 | 0.033604 | 0.033604 | 0.0 | 3.78 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.07 Other | | 0.07924 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 1325944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325944 -515.26051 -515.26051 632.60296 193.93432 -55.1728 1759.0474 -515.26051 0 1326000 -515.2691 -515.2691 -7.7161686 -16.394887 33.754175 -40.507793 -515.2691 0 1326100 -515.26922 -515.26922 3.2028899 -4.0449863 5.832657 7.8209992 -515.26922 0 1326200 -515.26922 -515.26922 -0.069809296 -0.04556014 -0.18273067 0.018862925 -515.26922 0 1326300 -515.26922 -515.26922 -0.010312985 0.20860563 -0.22225566 -0.017288932 -515.26922 0 1326313 -515.26922 -515.26922 -0.019093384 -0.044997281 -0.024666501 0.012383632 -515.26922 0 Loop time of 0.566429 on 1 procs for 369 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 = -515.260511318 -515.269223558 -515.269223558 Force two-norm initial, final = 1.49157 4.60617e-05 Force max component initial, final = 1.38855 3.55332e-05 Final line search alpha, max atom move = 1 3.55332e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44914 | 0.44914 | 0.44914 | 0.0 | 79.29 Neigh | 0.051523 | 0.051523 | 0.051523 | 0.0 | 9.10 Comm | 0.014154 | 0.014154 | 0.014154 | 0.0 | 2.50 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.07 Other | | 0.05113 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1326313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326313 -515.12498 -515.12498 505.57911 -173.58916 -111.49815 1801.8246 -515.12498 0 1326400 -515.13402 -515.13402 0.55191956 29.070815 -27.008379 -0.40667708 -515.13402 0 1326500 -515.13405 -515.13405 1.8263978 -3.6198934 2.3192402 6.7798467 -515.13405 0 1326600 -515.13405 -515.13405 0.0098514981 -0.075319245 0.35405923 -0.24918549 -515.13405 0 1326700 -515.13405 -515.13405 0.0034718564 0.0051987172 0.0022863334 0.0029305185 -515.13405 0 1326800 -515.13405 -515.13405 5.5836572e-06 5.969728e-06 4.9985289e-06 5.7827147e-06 -515.13405 0 1326856 -515.13405 -515.13405 5.0742783e-08 9.1172044e-08 2.9822507e-08 3.1233798e-08 -515.13405 0 Loop time of 0.931397 on 1 procs for 543 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 = -515.124976447 -515.134046025 -515.134046025 Force two-norm initial, final = 1.53033 8.9352e-11 Force max component initial, final = 1.42274 7.20214e-11 Final line search alpha, max atom move = 1 7.20214e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76638 | 0.76638 | 0.76638 | 0.0 | 82.28 Neigh | 0.067911 | 0.067911 | 0.067911 | 0.0 | 7.29 Comm | 0.017382 | 0.017382 | 0.017382 | 0.0 | 1.87 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.06 Other | | 0.07901 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1326856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326856 -514.97745 -514.97745 375.79315 -525.69507 -155.784 1808.8585 -514.97745 0 1326900 -514.98625 -514.98625 28.88842 5.304864 27.054174 54.306222 -514.98625 0 1327000 -514.98642 -514.98642 2.2598443 4.3375499 1.0029369 1.4390462 -514.98642 0 1327100 -514.98642 -514.98642 -0.32772961 -0.34081959 -0.737855 0.095485757 -514.98642 0 1327200 -514.98642 -514.98642 -0.34860395 0.11312374 -0.71399901 -0.44493658 -514.98642 0 1327246 -514.98642 -514.98642 0.033678319 0.028008189 0.01830945 0.054717317 -514.98642 0 Loop time of 0.545176 on 1 procs for 390 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 = -514.977450157 -514.986423509 -514.986423509 Force two-norm initial, final = 1.58692 6.41686e-05 Force max component initial, final = 1.42864 4.32056e-05 Final line search alpha, max atom move = 1 4.32056e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46862 | 0.46862 | 0.46862 | 0.0 | 85.96 Neigh | 0.030337 | 0.030337 | 0.030337 | 0.0 | 5.56 Comm | 0.012439 | 0.012439 | 0.012439 | 0.0 | 2.28 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.07 Other | | 0.03331 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1327246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327246 -514.82776 -514.82776 231.12099 -798.58504 -221.81658 1713.7646 -514.82776 0 1327300 -514.83561 -514.83561 -9.9935875 -41.581159 -18.840184 30.44058 -514.83561 0 1327400 -514.83574 -514.83574 0.01628026 0.24366086 0.088155552 -0.28297564 -514.83574 0 1327500 -514.83574 -514.83574 0.24911949 -0.31939795 0.75000701 0.31674941 -514.83574 0 1327600 -514.83574 -514.83574 0.00085628392 0.0059959175 -0.0019457367 -0.001481329 -514.83574 0 1327700 -514.83574 -514.83574 -9.615122e-06 -0.00014227009 0.00010915806 4.2666636e-06 -514.83574 0 1327749 -514.83574 -514.83574 -2.2787492e-05 8.3804768e-06 -1.3766635e-05 -6.2976318e-05 -514.83574 0 Loop time of 0.613752 on 1 procs for 503 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.827764764 -514.835741825 -514.835741825 Force two-norm initial, final = 1.58753 6.56354e-08 Force max component initial, final = 1.35379 4.97337e-08 Final line search alpha, max atom move = 1 4.97337e-08 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49778 | 0.49778 | 0.49778 | 0.0 | 81.11 Neigh | 0.04138 | 0.04138 | 0.04138 | 0.0 | 6.74 Comm | 0.015128 | 0.015128 | 0.015128 | 0.0 | 2.46 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.08 Other | | 0.05887 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1327749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327749 -514.68405 -514.68405 127.30084 -872.79099 -299.13402 1553.8275 -514.68405 0 1327800 -514.69048 -514.69048 15.123155 15.195147 14.221957 15.952361 -514.69048 0 1327900 -514.69057 -514.69057 -4.4123948 -8.2921366 -9.1794029 4.234355 -514.69057 0 1328000 -514.69058 -514.69058 -0.6149887 -2.4962092 -3.4109762 4.0622193 -514.69058 0 1328100 -514.69058 -514.69058 0.25808039 0.34806835 0.14027231 0.28590051 -514.69058 0 1328200 -514.69058 -514.69058 0.0031933796 0.0041641724 0.0027017656 0.0027142007 -514.69058 0 1328300 -514.69058 -514.69058 1.0869563e-06 1.3521843e-05 -3.0881289e-05 2.0620315e-05 -514.69058 0 1328400 -514.69058 -514.69058 3.7636581e-07 3.0858282e-07 4.7115389e-07 3.4936071e-07 -514.69058 0 1328454 -514.69058 -514.69058 6.6499365e-09 1.3907866e-08 -1.24383e-09 7.2857733e-09 -514.69058 0 Loop time of 0.758804 on 1 procs for 705 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.684051137 -514.690575223 -514.690575223 Force two-norm initial, final = 1.50054 3.61124e-11 Force max component initial, final = 1.2276 1.09924e-11 Final line search alpha, max atom move = 1 1.09924e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64544 | 0.64544 | 0.64544 | 0.0 | 85.06 Neigh | 0.032775 | 0.032775 | 0.032775 | 0.0 | 4.32 Comm | 0.020608 | 0.020608 | 0.020608 | 0.0 | 2.72 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.08 Other | | 0.05921 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 78 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 : 1328454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328454 -514.5524 -514.5524 158.66476 -680.73333 -314.11337 1470.841 -514.5524 0 1328500 -514.55791 -514.55791 -37.148905 -78.602616 48.516817 -81.360917 -514.55791 0 1328600 -514.558 -514.558 -0.70072615 -1.3585184 -0.70676243 -0.036897662 -514.558 0 1328700 -514.558 -514.558 0.49079329 0.47090486 0.52614548 0.47532952 -514.558 0 1328800 -514.558 -514.558 0.058572479 0.15088531 0.15254086 -0.12770873 -514.558 0 1328900 -514.558 -514.558 0.0012210466 0.00086823199 0.0014232276 0.0013716802 -514.558 0 1329000 -514.558 -514.558 2.3860524e-08 -5.4094169e-08 -5.1689594e-08 1.7736533e-07 -514.558 0 1329074 -514.558 -514.558 3.5275278e-09 1.244856e-08 -2.2308596e-08 2.044262e-08 -514.558 0 Loop time of 0.653073 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 = -514.552399214 -514.557998168 -514.557998168 Force two-norm initial, final = 1.37213 3.82144e-11 Force max component initial, final = 1.16214 1.7629e-11 Final line search alpha, max atom move = 1 1.7629e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54061 | 0.54061 | 0.54061 | 0.0 | 82.78 Neigh | 0.040419 | 0.040419 | 0.040419 | 0.0 | 6.19 Comm | 0.019086 | 0.019086 | 0.019086 | 0.0 | 2.92 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.08 Other | | 0.05225 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 78 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 : 1329074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329074 -514.43908 -514.43908 250.78031 -375.32541 -269.5252 1397.1916 -514.43908 0 1329100 -514.44383 -514.44383 140.83117 -122.495 283.84073 261.14779 -514.44383 0 1329200 -514.44401 -514.44401 -7.290353 -16.977309 -0.23595959 -4.6577902 -514.44401 0 1329300 -514.44402 -514.44402 2.4906476 1.7194804 2.8337029 2.9187594 -514.44402 0 1329400 -514.44402 -514.44402 2.0927245 1.8087299 2.3930994 2.0763443 -514.44402 0 1329500 -514.44402 -514.44402 -0.28268376 -0.22692767 -0.22998561 -0.39113799 -514.44402 0 1329600 -514.44402 -514.44402 -0.039532875 -0.086772906 -0.13246723 0.10064151 -514.44402 0 1329700 -514.44402 -514.44402 -0.010048048 -0.0070286406 -0.010675274 -0.012440228 -514.44402 0 1329713 -514.44402 -514.44402 0.0091673081 0.01692253 0.031350552 -0.020771158 -514.44402 0 Loop time of 0.784215 on 1 procs for 639 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.439078467 -514.444017087 -514.444017087 Force two-norm initial, final = 1.22865 3.36597e-05 Force max component initial, final = 1.10408 2.47794e-05 Final line search alpha, max atom move = 1 2.47794e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66914 | 0.66914 | 0.66914 | 0.0 | 85.33 Neigh | 0.042014 | 0.042014 | 0.042014 | 0.0 | 5.36 Comm | 0.019143 | 0.019143 | 0.019143 | 0.0 | 2.44 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.07 Other | | 0.05319 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 1329713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329713 -514.35 -514.35 318.10026 -119.38986 -204.14686 1277.8375 -514.35 0 1329800 -514.35409 -514.35409 -5.673488 -9.7876362 -13.308256 6.0754283 -514.35409 0 1329900 -514.35412 -514.35412 -1.1246407 -1.2890283 -1.2302466 -0.85464725 -514.35412 0 1330000 -514.35412 -514.35412 0.11731733 0.12264124 0.05985076 0.16945999 -514.35412 0 1330100 -514.35412 -514.35412 -0.0050053155 -0.0025279296 -0.0068554595 -0.0056325573 -514.35412 0 1330200 -514.35412 -514.35412 -0.00014782621 -0.0001511047 -0.00014444095 -0.00014793297 -514.35412 0 1330300 -514.35412 -514.35412 -1.2382545e-07 6.3381013e-07 -7.5668609e-07 -2.486004e-07 -514.35412 0 1330383 -514.35412 -514.35412 2.1229044e-08 -1.3554849e-07 4.7555885e-08 1.5167973e-07 -514.35412 0 Loop time of 0.949342 on 1 procs for 670 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 = -514.350004004 -514.354124069 -514.354124069 Force two-norm initial, final = 1.08784 1.68651e-10 Force max component initial, final = 1.00995 1.19875e-10 Final line search alpha, max atom move = 1 1.19875e-10 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80646 | 0.80646 | 0.80646 | 0.0 | 84.95 Neigh | 0.048187 | 0.048187 | 0.048187 | 0.0 | 5.08 Comm | 0.02097 | 0.02097 | 0.02097 | 0.0 | 2.21 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.07 Other | | 0.07296 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 1330383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330383 -514.28814 -514.28814 278.94905 -40.433025 -164.91675 1042.1969 -514.28814 0 1330400 -514.29057 -514.29057 63.757203 -89.311121 81.00103 199.5817 -514.29057 0 1330500 -514.29086 -514.29086 -3.6852195 -0.343099 -3.4455342 -7.2670254 -514.29086 0 1330600 -514.29086 -514.29086 -1.5157927 -3.1439509 -1.8402007 0.4367733 -514.29086 0 1330700 -514.29087 -514.29087 -0.27136958 -0.21655995 -0.15578485 -0.44176394 -514.29087 0 1330800 -514.29087 -514.29087 0.00064361705 -0.0046357841 -0.00093505429 0.0075016896 -514.29087 0 1330900 -514.29087 -514.29087 1.2712896e-06 1.057954e-05 2.0242792e-05 -2.7008463e-05 -514.29087 0 1330905 -514.29087 -514.29087 6.1062387e-07 1.300743e-06 2.3861235e-06 -1.8549949e-06 -514.29087 0 Loop time of 0.656641 on 1 procs for 522 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 = -514.28814236 -514.290865797 -514.290865797 Force two-norm initial, final = 0.8828 4.6716e-09 Force max component initial, final = 0.823895 1.88679e-09 Final line search alpha, max atom move = 1 1.88679e-09 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53352 | 0.53352 | 0.53352 | 0.0 | 81.25 Neigh | 0.059156 | 0.059156 | 0.059156 | 0.0 | 9.01 Comm | 0.016519 | 0.016519 | 0.016519 | 0.0 | 2.52 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.07 Other | | 0.04684 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1330905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330905 -514.25059 -514.25059 128.1054 -127.86305 -146.66256 658.84182 -514.25059 0 1331000 -514.25167 -514.25167 1.6072241 -1.6355704 1.7338425 4.7234002 -514.25167 0 1331100 -514.25168 -514.25168 0.44337697 0.25800155 0.944809 0.12732037 -514.25168 0 1331200 -514.25168 -514.25168 -0.0088597333 -0.017904582 -0.0078762448 -0.00079837311 -514.25168 0 1331253 -514.25168 -514.25168 0.0054979085 0.0033480882 0.0074668541 0.0056787833 -514.25168 0 Loop time of 0.473518 on 1 procs for 348 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 = -514.250594146 -514.251675296 -514.251675296 Force two-norm initial, final = 0.572669 9.52154e-06 Force max component initial, final = 0.520939 5.90472e-06 Final line search alpha, max atom move = 1 5.90472e-06 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39723 | 0.39723 | 0.39723 | 0.0 | 83.89 Neigh | 0.018831 | 0.018831 | 0.018831 | 0.0 | 3.98 Comm | 0.010924 | 0.010924 | 0.010924 | 0.0 | 2.31 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.07 Other | | 0.04615 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 1331253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331253 -514.23163 -514.23163 39.828883 -141.25968 -91.659742 352.40607 -514.23163 0 1331300 -514.23191 -514.23191 -1.1707634 13.97995 2.0580085 -19.550249 -514.23191 0 1331400 -514.23192 -514.23192 -0.073070598 -0.40424897 -1.1590561 1.3440933 -514.23192 0 1331500 -514.23192 -514.23192 -0.0079657249 -0.0061357072 -0.0028061833 -0.014955284 -514.23192 0 1331600 -514.23192 -514.23192 0.0011626843 0.0038492458 0.0014561875 -0.0018173804 -514.23192 0 1331700 -514.23192 -514.23192 3.9182678e-08 -2.3591894e-08 8.8332406e-08 5.2807522e-08 -514.23192 0 1331740 -514.23192 -514.23192 1.4288594e-07 6.1102465e-07 -1.9258485e-07 1.0218018e-08 -514.23192 0 Loop time of 0.490237 on 1 procs for 487 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 = -514.23163499 -514.231915656 -514.231915656 Force two-norm initial, final = 0.321578 5.08789e-10 Force max component initial, final = 0.278669 4.83208e-10 Final line search alpha, max atom move = 1 4.83208e-10 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41934 | 0.41934 | 0.41934 | 0.0 | 85.54 Neigh | 0.01528 | 0.01528 | 0.01528 | 0.0 | 3.12 Comm | 0.013767 | 0.013767 | 0.013767 | 0.0 | 2.81 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.10 Other | | 0.04126 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 1331740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331740 -514.22921 -514.22921 55.89752 3.1583981 10.766094 153.76807 -514.22921 0 1331800 -514.22926 -514.22926 -4.653804 -1.9990933 -6.572088 -5.3902307 -514.22926 0 1331900 -514.22926 -514.22926 -0.81525583 0.64991836 -3.0895002 -0.0061856716 -514.22926 0 1332000 -514.22926 -514.22926 -1.9449189 -2.6790417 -0.19603424 -2.9596806 -514.22926 0 1332100 -514.22926 -514.22926 -0.29644711 0.01783431 -0.6177645 -0.28941112 -514.22926 0 1332200 -514.22926 -514.22926 0.0016535851 0.0063898263 0.020134261 -0.021563332 -514.22926 0 1332300 -514.22926 -514.22926 0.0015085416 0.0014850375 0.001753283 0.0012873044 -514.22926 0 1332400 -514.22926 -514.22926 4.4528901e-06 1.4689569e-05 1.8755529e-05 -2.0086428e-05 -514.22926 0 1332500 -514.22926 -514.22926 -2.1726527e-07 -8.1629721e-07 -2.6168425e-06 2.7813439e-06 -514.22926 0 1332530 -514.22926 -514.22926 3.7313728e-08 4.1813696e-08 4.8171323e-08 2.1956164e-08 -514.22926 0 Loop time of 0.774188 on 1 procs for 790 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 = -514.229206568 -514.22926396 -514.22926396 Force two-norm initial, final = 0.127697 6.99001e-11 Force max component initial, final = 0.121597 3.80943e-11 Final line search alpha, max atom move = 1 3.80943e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67689 | 0.67689 | 0.67689 | 0.0 | 87.43 Neigh | 0.0093391 | 0.0093391 | 0.0093391 | 0.0 | 1.21 Comm | 0.020881 | 0.020881 | 0.020881 | 0.0 | 2.70 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.10 Other | | 0.06619 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 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 : 1332530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332530 -514.24379 -514.24379 62.022819 153.82361 108.1436 -75.898755 -514.24379 0 1332600 -514.24389 -514.24389 -0.024886638 -1.0750587 -3.8828619 4.8832606 -514.24389 0 1332700 -514.2439 -514.2439 0.96297549 6.2220065 -3.8620089 0.52892888 -514.2439 0 1332800 -514.2439 -514.2439 -0.21146459 -0.9344358 0.090810674 0.20923134 -514.2439 0 1332900 -514.2439 -514.2439 -0.0090918718 0.11939995 -0.0093678826 -0.13730769 -514.2439 0 1333000 -514.2439 -514.2439 -0.00062822055 -0.0021548169 0.0014155065 -0.0011453512 -514.2439 0 1333100 -514.2439 -514.2439 -1.1265661e-05 0.00013790016 -0.00023913179 6.7434654e-05 -514.2439 0 1333200 -514.2439 -514.2439 9.4282762e-06 4.5932986e-06 1.8356041e-05 5.3354888e-06 -514.2439 0 1333300 -514.2439 -514.2439 3.9106229e-08 7.3923498e-08 3.0043331e-08 1.3351857e-08 -514.2439 0 1333342 -514.2439 -514.2439 -1.2079944e-09 1.1155291e-08 -1.9251771e-08 4.4724964e-09 -514.2439 0 Loop time of 1.31573 on 1 procs for 812 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 = -514.243786711 -514.243897184 -514.243897184 Force two-norm initial, final = 0.171698 4.08162e-11 Force max component initial, final = 0.121645 1.52246e-11 Final line search alpha, max atom move = 1 1.52246e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1753 | 1.1753 | 1.1753 | 0.0 | 89.33 Neigh | 0.011247 | 0.011247 | 0.011247 | 0.0 | 0.85 Comm | 0.05626 | 0.05626 | 0.05626 | 0.0 | 4.28 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.06 Other | | 0.07197 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 1333342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333342 -514.2775 -514.2775 -40.187401 156.29959 153.8376 -430.6994 -514.2775 0 1333400 -514.27821 -514.27821 42.559854 55.176938 14.565256 57.937367 -514.27821 0 1333500 -514.27823 -514.27823 -0.22009394 -0.024973339 -0.29176194 -0.34354653 -514.27823 0 1333600 -514.27823 -514.27823 -0.47631734 -0.47915014 -1.0203682 0.07056635 -514.27823 0 1333700 -514.27824 -514.27824 0.74648312 -1.6269433 -0.088157136 3.9545498 -514.27824 0 1333800 -514.27824 -514.27824 -0.10665698 -0.20580108 -0.069404854 -0.044765004 -514.27824 0 1333900 -514.27824 -514.27824 -0.0017354934 -0.0056587348 -0.0050107243 0.0054629788 -514.27824 0 1334000 -514.27824 -514.27824 -0.00014433109 -0.00060177936 -0.00053385748 0.00070264358 -514.27824 0 1334014 -514.27824 -514.27824 -0.00014463571 -0.00057130265 0.00011702592 2.0369607e-05 -514.27824 0 Loop time of 0.821819 on 1 procs for 672 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 = -514.277503044 -514.278235733 -514.278235733 Force two-norm initial, final = 0.407933 6.44763e-07 Force max component initial, final = 0.340609 4.51764e-07 Final line search alpha, max atom move = 1 4.51764e-07 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71548 | 0.71548 | 0.71548 | 0.0 | 87.06 Neigh | 0.028175 | 0.028175 | 0.028175 | 0.0 | 3.43 Comm | 0.019821 | 0.019821 | 0.019821 | 0.0 | 2.41 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.07 Other | | 0.05759 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1334014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334014 -514.33421 -514.33421 -212.91244 53.016427 155.47681 -847.23055 -514.33421 0 1334100 -514.33639 -514.33639 -33.150305 -29.500764 -41.676774 -28.273377 -514.33639 0 1334200 -514.33644 -514.33644 -9.3191766 -2.9145856 -1.7761509 -23.266793 -514.33644 0 1334300 -514.33645 -514.33645 -4.2525266 -0.017749639 -0.32066342 -12.419167 -514.33645 0 1334400 -514.33646 -514.33646 0.68940426 1.3140508 0.52226507 0.23189693 -514.33646 0 1334500 -514.33646 -514.33646 -0.32845784 -0.40847209 -0.33266272 -0.2442387 -514.33646 0 1334600 -514.33646 -514.33646 0.0041157649 0.020476663 -0.022817551 0.014688183 -514.33646 0 1334700 -514.33646 -514.33646 -0.015950458 -0.0074494289 -0.025453976 -0.014947971 -514.33646 0 1334800 -514.33646 -514.33646 2.7604107e-05 2.341942e-05 2.3424112e-05 3.596879e-05 -514.33646 0 1334856 -514.33646 -514.33646 5.0355546e-08 3.778627e-08 4.7141419e-08 6.613895e-08 -514.33646 0 Loop time of 1.29131 on 1 procs for 842 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 = -514.334210354 -514.336458744 -514.336458744 Force two-norm initial, final = 0.724448 7.51068e-11 Force max component initial, final = 0.669977 5.23032e-11 Final line search alpha, max atom move = 1 5.23032e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96244 | 0.96244 | 0.96244 | 0.0 | 74.53 Neigh | 0.20623 | 0.20623 | 0.20623 | 0.0 | 15.97 Comm | 0.049114 | 0.049114 | 0.049114 | 0.0 | 3.80 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.06 Other | | 0.07252 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 312 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334856 -514.41778 -514.41778 -331.05013 39.160041 166.00097 -1198.3114 -514.41778 0 1334900 -514.42154 -514.42154 -8.4086913 -30.591837 -18.050258 23.41602 -514.42154 0 1335000 -514.42166 -514.42166 0.71443501 -1.1029919 -0.90668476 4.1529817 -514.42166 0 1335100 -514.42167 -514.42167 -0.088831304 -0.28840896 0.73506754 -0.7131525 -514.42167 0 1335200 -514.42167 -514.42167 -0.44373729 -0.3807832 -0.31750065 -0.63292801 -514.42167 0 1335300 -514.42167 -514.42167 0.00063180738 0.0028060796 -0.0013633444 0.000452687 -514.42167 0 1335400 -514.42167 -514.42167 0.00018310119 0.00028075215 0.00016653643 0.00010201498 -514.42167 0 1335500 -514.42167 -514.42167 8.7728048e-06 8.3993136e-05 -0.00013903497 8.1360246e-05 -514.42167 0 1335600 -514.42167 -514.42167 -3.7025789e-08 -7.1531507e-08 -2.7698688e-08 -1.1847171e-08 -514.42167 0 1335609 -514.42167 -514.42167 -8.6367371e-09 -2.4784495e-07 2.1724423e-07 4.6905146e-09 -514.42167 0 Loop time of 1.11404 on 1 procs for 753 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 = -514.417776938 -514.421667339 -514.421667339 Force two-norm initial, final = 1.00938 4.30776e-10 Force max component initial, final = 0.947436 1.95909e-10 Final line search alpha, max atom move = 1 1.95909e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9223 | 0.9223 | 0.9223 | 0.0 | 82.79 Neigh | 0.10348 | 0.10348 | 0.10348 | 0.0 | 9.29 Comm | 0.022506 | 0.022506 | 0.022506 | 0.0 | 2.02 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.06 Other | | 0.06485 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1335609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335609 -514.52705 -514.52705 -288.99768 253.19325 229.88144 -1350.0677 -514.52705 0 1335700 -514.53184 -514.53184 -3.6185022 -59.464144 52.826564 -4.2179262 -514.53184 0 1335800 -514.53188 -514.53188 -2.9107 -1.0564781 1.5743049 -9.2499268 -514.53188 0 1335900 -514.53188 -514.53188 3.5517907 3.7758206 5.3658931 1.5136586 -514.53188 0 1336000 -514.53188 -514.53188 0.091490385 1.0918431 -1.4049354 0.58756344 -514.53188 0 1336100 -514.53188 -514.53188 0.00054835111 0.0010333307 -0.0082315475 0.0088432702 -514.53188 0 1336200 -514.53188 -514.53188 0.0013111143 -0.00031780303 0.0034636282 0.00078751783 -514.53188 0 1336300 -514.53188 -514.53188 -2.6309098e-05 1.3741936e-05 -3.1049164e-05 -6.1620065e-05 -514.53188 0 1336308 -514.53188 -514.53188 9.707847e-05 0.00010864285 7.5229313e-05 0.00010736325 -514.53188 0 Loop time of 1.33233 on 1 procs for 699 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 = -514.527053981 -514.531882685 -514.531882685 Force two-norm initial, final = 1.15919 1.34899e-07 Force max component initial, final = 1.06715 8.58505e-08 Final line search alpha, max atom move = 1 8.58505e-08 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0041 | 1.0041 | 1.0041 | 0.0 | 75.36 Neigh | 0.15189 | 0.15189 | 0.15189 | 0.0 | 11.40 Comm | 0.056611 | 0.056611 | 0.056611 | 0.0 | 4.25 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.05 Other | | 0.1189 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 111 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 : 1336308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336308 -514.65561 -514.65561 -181.91959 566.52614 295.62494 -1407.9098 -514.65561 0 1336400 -514.6608 -514.6608 -9.4718193 -25.594558 -36.016811 33.19591 -514.6608 0 1336500 -514.66092 -514.66092 -22.072574 -30.407544 -28.307522 -7.5026575 -514.66092 0 1336600 -514.66094 -514.66094 -9.6212116 -15.278617 -14.850324 1.2653055 -514.66094 0 1336700 -514.66095 -514.66095 -2.2642203 -2.7633648 3.9536295 -7.9829255 -514.66095 0 1336800 -514.66095 -514.66095 0.047147806 0.49615777 -0.33784214 -0.016872209 -514.66095 0 1336900 -514.66095 -514.66095 0.047365761 0.04044813 0.0059563405 0.095692813 -514.66095 0 1337000 -514.66095 -514.66095 0.018522911 0.017310254 0.015048915 0.023209564 -514.66095 0 1337100 -514.66095 -514.66095 -7.0188927e-05 -7.3736572e-05 -6.0318174e-05 -7.6512034e-05 -514.66095 0 1337200 -514.66095 -514.66095 -1.2110442e-08 -3.0838883e-07 7.9629451e-08 1.9242806e-07 -514.66095 0 1337275 -514.66095 -514.66095 -1.2977933e-09 -3.1400931e-09 5.4924195e-09 -6.2457061e-09 -514.66095 0 Loop time of 1.48595 on 1 procs for 967 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 = -514.65561026 -514.660948596 -514.660948596 Force two-norm initial, final = 1.28126 1.30639e-11 Force max component initial, final = 1.11263 4.93691e-12 Final line search alpha, max atom move = 1 4.93691e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0063 | 1.0063 | 1.0063 | 0.0 | 67.72 Neigh | 0.31712 | 0.31712 | 0.31712 | 0.0 | 21.34 Comm | 0.048737 | 0.048737 | 0.048737 | 0.0 | 3.28 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.08 Other | | 0.1125 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 Neighbor list builds = 510 Dangerous builds = 450 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337275 -514.79703 -514.79703 -148.41496 771.44436 300.17989 -1516.8691 -514.79703 0 1337300 -514.80278 -514.80278 27.551574 -88.928383 75.426264 96.156842 -514.80278 0 1337400 -514.80332 -514.80332 1.0581567 -6.8289343 -0.053000177 10.056404 -514.80332 0 1337500 -514.80332 -514.80332 -0.76090713 0.8280289 3.2193283 -6.3300786 -514.80332 0 1337600 -514.80332 -514.80332 -0.32061926 0.021728686 -0.18628092 -0.79730556 -514.80332 0 1337700 -514.80332 -514.80332 0.0063427894 0.00058010138 -0.010445071 0.028893338 -514.80332 0 1337735 -514.80332 -514.80332 -0.012025827 -0.010115108 -0.012872632 -0.01308974 -514.80332 0 Loop time of 1.05355 on 1 procs for 460 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 = -514.797030982 -514.803320314 -514.803320314 Force two-norm initial, final = 1.4265 2.45922e-05 Force max component initial, final = 1.19857 1.03461e-05 Final line search alpha, max atom move = 1 1.03461e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84279 | 0.84279 | 0.84279 | 0.0 | 80.00 Neigh | 0.11024 | 0.11024 | 0.11024 | 0.0 | 10.46 Comm | 0.016174 | 0.016174 | 0.016174 | 0.0 | 1.54 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.05 Other | | 0.08373 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 72 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 : 1337735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337735 -514.94628 -514.94628 -237.77066 748.36201 224.36889 -1686.0429 -514.94628 0 1337800 -514.95388 -514.95388 -61.524053 -97.53656 26.62238 -113.65798 -514.95388 0 1337900 -514.95404 -514.95404 15.423149 2.8501826 -6.4286485 49.847914 -514.95404 0 1338000 -514.95408 -514.95408 12.032489 1.1577737 2.9494561 31.990238 -514.95408 0 1338100 -514.9541 -514.9541 9.3115181 24.911052 -7.5136167 10.537119 -514.9541 0 1338200 -514.9541 -514.9541 -0.3828245 0.25326504 0.14523922 -1.5469778 -514.9541 0 1338300 -514.9541 -514.9541 0.012992979 0.093112987 -0.040516301 -0.01361775 -514.9541 0 1338400 -514.9541 -514.9541 0.013704603 0.017323108 -0.018853714 0.042644416 -514.9541 0 1338416 -514.9541 -514.9541 0.024314831 -0.0044646202 0.019396905 0.058012208 -514.9541 0 Loop time of 1.68218 on 1 procs for 681 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 = -514.946276523 -514.954099073 -514.954099073 Force two-norm initial, final = 1.53586 4.99637e-05 Force max component initial, final = 1.33209 4.5848e-05 Final line search alpha, max atom move = 1 4.5848e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0997 | 1.0997 | 1.0997 | 0.0 | 65.37 Neigh | 0.40441 | 0.40441 | 0.40441 | 0.0 | 24.04 Comm | 0.048277 | 0.048277 | 0.048277 | 0.0 | 2.87 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.04 Other | | 0.129 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 475 Dangerous builds = 409 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338416 -515.09814 -515.09814 -423.76041 514.6841 102.60661 -1888.5719 -515.09814 0 1338500 -515.1077 -515.1077 30.410142 -32.184196 -5.4931445 128.90776 -515.1077 0 1338600 -515.10774 -515.10774 2.165119 -1.8049956 6.9788855 1.3214672 -515.10774 0 1338700 -515.10774 -515.10774 0.53505253 0.19953001 -1.0797746 2.4854022 -515.10774 0 1338800 -515.10774 -515.10774 0.0065125623 0.012543148 -0.12190578 0.12890032 -515.10774 0 1338900 -515.10774 -515.10774 0.010586922 0.070846661 0.017558373 -0.056644267 -515.10774 0 1339000 -515.10774 -515.10774 0.0009028342 -0.010547504 0.0043429064 0.0089131006 -515.10774 0 1339100 -515.10774 -515.10774 0.000452151 0.0046776337 -0.00070333648 -0.0026178443 -515.10774 0 1339200 -515.10774 -515.10774 3.0343132e-05 5.9491112e-06 4.6989948e-05 3.8090337e-05 -515.10774 0 1339264 -515.10774 -515.10774 2.2290109e-09 1.972252e-08 5.0480033e-09 -1.8083491e-08 -515.10774 0 Loop time of 1.25827 on 1 procs for 848 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 = -515.098140711 -515.107739797 -515.107739797 Force two-norm initial, final = 1.62444 3.67322e-11 Force max component initial, final = 1.49187 1.55712e-11 Final line search alpha, max atom move = 1 1.55712e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0713 | 1.0713 | 1.0713 | 0.0 | 85.14 Neigh | 0.040561 | 0.040561 | 0.040561 | 0.0 | 3.22 Comm | 0.042336 | 0.042336 | 0.042336 | 0.0 | 3.36 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.07 Other | | 0.103 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 77 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 : 1339264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339264 -515.24673 -515.24673 -585.22759 215.45658 12.20702 -1983.3464 -515.24673 0 1339300 -515.25649 -515.25649 8.5882535 34.92951 16.58849 -25.753239 -515.25649 0 1339400 -515.25711 -515.25711 3.8526215 23.279639 22.511878 -34.233652 -515.25711 0 1339500 -515.25712 -515.25712 -3.0534052 -7.91964 -7.7539761 6.5134004 -515.25712 0 1339600 -515.25712 -515.25712 -1.1925944 -2.805993 -2.9016725 2.1298824 -515.25712 0 1339700 -515.25712 -515.25712 0.039780706 0.10373523 -0.2652421 0.28084899 -515.25712 0 1339800 -515.25712 -515.25712 0.018264604 0.011623772 0.03618508 0.0069849599 -515.25712 0 1339900 -515.25712 -515.25712 2.9061667e-05 8.7429327e-05 -1.9799298e-05 1.9554972e-05 -515.25712 0 1340000 -515.25712 -515.25712 -3.3885699e-07 -8.8908236e-07 7.1179867e-08 -1.9866847e-07 -515.25712 0 1340034 -515.25712 -515.25712 5.2954136e-09 -1.086013e-07 9.975874e-08 2.4728805e-08 -515.25712 0 Loop time of 0.915286 on 1 procs for 770 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 = -515.246728676 -515.25711919 -515.25711919 Force two-norm initial, final = 1.65536 1.85793e-10 Force max component initial, final = 1.56635 8.57207e-11 Final line search alpha, max atom move = 1 8.57207e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7437 | 0.7437 | 0.7437 | 0.0 | 81.25 Neigh | 0.07205 | 0.07205 | 0.07205 | 0.0 | 7.87 Comm | 0.0253 | 0.0253 | 0.0253 | 0.0 | 2.76 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.08 Other | | 0.07337 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 159 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340034 -515.38371 -515.38371 -697.0215 -88.956024 -53.275414 -1948.8331 -515.38371 0 1340100 -515.39352 -515.39352 18.974008 48.791425 -114.78887 122.91947 -515.39352 0 1340200 -515.39377 -515.39377 -11.906757 -18.39167 -15.13797 -2.19063 -515.39377 0 1340300 -515.39378 -515.39378 5.5534968 4.7785079 4.1196531 7.7623293 -515.39378 0 1340400 -515.39378 -515.39378 -0.0028788955 0.0054007334 0.0018533896 -0.01589081 -515.39378 0 1340500 -515.39378 -515.39378 -3.8075165e-05 0.00068843845 -0.00063085254 -0.0001718114 -515.39378 0 1340600 -515.39378 -515.39378 -6.4419563e-06 -9.5960987e-06 1.9055229e-05 -2.8785e-05 -515.39378 0 1340643 -515.39378 -515.39378 4.7253349e-08 2.8128316e-07 3.9613917e-07 -5.3566228e-07 -515.39378 0 Loop time of 0.797721 on 1 procs for 609 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 = -515.383712824 -515.39377992 -515.39377992 Force two-norm initial, final = 1.61895 1.07788e-09 Force max component initial, final = 1.5386 4.22958e-10 Final line search alpha, max atom move = 1 4.22958e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60367 | 0.60367 | 0.60367 | 0.0 | 75.67 Neigh | 0.10955 | 0.10955 | 0.10955 | 0.0 | 13.73 Comm | 0.031645 | 0.031645 | 0.031645 | 0.0 | 3.97 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.07 Other | | 0.05213 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 228 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340643 -515.49972 -515.49972 -729.42267 -331.1817 -97.235557 -1759.8507 -515.49972 0 1340700 -515.50798 -515.50798 -34.196925 39.308805 -1.2514499 -140.64813 -515.50798 0 1340800 -515.50811 -515.50811 25.281649 36.367946 38.277186 1.1998137 -515.50811 0 1340900 -515.50814 -515.50814 13.700104 22.075038 22.567142 -3.5418661 -515.50814 0 1341000 -515.50815 -515.50815 -0.2335821 -2.5610831 -2.4851481 4.3454849 -515.50815 0 1341100 -515.50815 -515.50815 3.3870672 1.8491864 7.529202 0.78281325 -515.50815 0 1341200 -515.50815 -515.50815 0.65644354 1.4783747 -0.4675655 0.95852145 -515.50815 0 1341300 -515.50815 -515.50815 0.10707668 0.0095956255 0.1547933 0.15684112 -515.50815 0 1341400 -515.50815 -515.50815 -0.0027480454 -0.059328094 0.043092178 0.0079917806 -515.50815 0 1341500 -515.50815 -515.50815 -6.9775836e-05 -6.7722577e-05 -6.9864328e-05 -7.1740602e-05 -515.50815 0 1341600 -515.50815 -515.50815 -6.4855409e-08 -4.7041079e-07 4.4874756e-07 -1.72903e-07 -515.50815 0 1341700 -515.50815 -515.50815 6.797648e-08 6.125693e-08 6.3309318e-08 7.9363191e-08 -515.50815 0 1341761 -515.50815 -515.50815 1.4970016e-08 1.5614481e-08 1.6056125e-08 1.3239441e-08 -515.50815 0 Loop time of 1.83137 on 1 procs for 1118 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 = -515.499721451 -515.508153706 -515.508153706 Force two-norm initial, final = 1.48789 2.43788e-11 Force max component initial, final = 1.3889 1.26671e-11 Final line search alpha, max atom move = 1 1.26671e-11 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3081 | 1.3081 | 1.3081 | 0.0 | 71.43 Neigh | 0.32577 | 0.32577 | 0.32577 | 0.0 | 17.79 Comm | 0.051932 | 0.051932 | 0.051932 | 0.0 | 2.84 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0012317 | 0.0012317 | 0.0012317 | 0.0 | 0.07 Other | | 0.1441 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 523 Dangerous builds = 484 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341761 -515.58199 -515.58199 -553.62142 -432.31674 -55.340588 -1173.2069 -515.58199 0 1341800 -515.58626 -515.58626 -87.45644 -92.911931 -108.44242 -61.014964 -515.58626 0 1341900 -515.58646 -515.58646 22.995114 25.157029 18.568503 25.259809 -515.58646 0 1342000 -515.58648 -515.58648 7.2592099 4.8533348 4.4551354 12.469159 -515.58648 0 1342100 -515.58649 -515.58649 -4.406493 0.86871349 -2.8028204 -11.285372 -515.58649 0 1342200 -515.58649 -515.58649 0.056150333 0.17293389 -0.10871059 0.1042277 -515.58649 0 1342300 -515.58649 -515.58649 0.35647415 0.27282782 0.55647958 0.24011505 -515.58649 0 1342400 -515.58649 -515.58649 0.058941712 -0.0052833684 0.1062467 0.075861809 -515.58649 0 1342500 -515.58649 -515.58649 0.0019051659 0.0038647938 0.0038624323 -0.0020117283 -515.58649 0 1342600 -515.58649 -515.58649 2.7833472e-05 2.7428919e-05 3.3844774e-05 2.2226722e-05 -515.58649 0 1342700 -515.58649 -515.58649 -3.6603453e-07 -1.5144754e-07 -5.7012643e-07 -3.7652962e-07 -515.58649 0 1342730 -515.58649 -515.58649 -1.960647e-08 -8.8701534e-08 1.7761855e-08 1.2120269e-08 -515.58649 0 Loop time of 1.40362 on 1 procs for 969 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 = -515.581988614 -515.586489755 -515.586489755 Force two-norm initial, final = 1.04352 7.44471e-11 Force max component initial, final = 0.925575 6.9964e-11 Final line search alpha, max atom move = 1 6.9964e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1721 | 1.1721 | 1.1721 | 0.0 | 83.51 Neigh | 0.10274 | 0.10274 | 0.10274 | 0.0 | 7.32 Comm | 0.034908 | 0.034908 | 0.034908 | 0.0 | 2.49 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.07 Other | | 0.09262 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 Neighbor list builds = 190 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342730 -515.61408 -515.61408 -142.70466 -367.34941 87.910322 -148.67488 -515.61408 0 1342800 -515.6151 -515.6151 -30.760475 -66.94745 -20.148736 -5.1852384 -515.6151 0 1342900 -515.61512 -515.61512 -0.14327465 -0.76058853 -0.016491488 0.34725608 -515.61512 0 1343000 -515.61513 -515.61513 -0.12436891 -0.67513728 -0.20819975 0.51023031 -515.61513 0 1343100 -515.61513 -515.61513 -4.0429704e-05 -0.0051875244 0.0050704093 -4.1739448e-06 -515.61513 0 1343128 -515.61513 -515.61513 4.3964888e-06 1.4546458e-06 5.7049931e-07 1.1164321e-05 -515.61513 0 Loop time of 0.402321 on 1 procs for 398 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 = -515.614079524 -515.615126362 -515.615126362 Force two-norm initial, final = 0.36287 9.07044e-08 Force max component initial, final = 0.289737 1.95342e-08 Final line search alpha, max atom move = 1 1.95342e-08 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33879 | 0.33879 | 0.33879 | 0.0 | 84.21 Neigh | 0.018035 | 0.018035 | 0.018035 | 0.0 | 4.48 Comm | 0.011459 | 0.011459 | 0.011459 | 0.0 | 2.85 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.09 Other | | 0.03359 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20146 ave 20146 max 20146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20146 Ave neighs/atom = 173.672 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 : 1343128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343128 -515.59239 -515.59239 222.39826 -355.37075 253.58773 768.97782 -515.59239 0 1343200 -515.59419 -515.59419 -7.6428099 -29.002353 -13.848439 19.922363 -515.59419 0 1343300 -515.59421 -515.59421 3.4103128 1.6200662 6.2137711 2.3971012 -515.59421 0 1343400 -515.59421 -515.59421 -1.0396476 -0.49928437 -6.218246 3.5985876 -515.59421 0 1343500 -515.59421 -515.59421 -2.4806177 -1.4059998 -2.9087607 -3.1270925 -515.59421 0 1343600 -515.59421 -515.59421 0.0020558852 -0.014247598 0.0071650281 0.013250226 -515.59421 0 1343673 -515.59421 -515.59421 0.0030738451 0.0028112144 0.0001185465 0.0062917744 -515.59421 0 Loop time of 0.724769 on 1 procs for 545 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 = -515.592392916 -515.594212764 -515.594212764 Force two-norm initial, final = 0.733707 5.48768e-06 Force max component initial, final = 0.606471 4.96165e-06 Final line search alpha, max atom move = 1 4.96165e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64433 | 0.64433 | 0.64433 | 0.0 | 88.90 Neigh | 0.019698 | 0.019698 | 0.019698 | 0.0 | 2.72 Comm | 0.0154 | 0.0154 | 0.0154 | 0.0 | 2.12 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.07 Other | | 0.04475 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 1343673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343673 -515.53204 -515.53204 381.84124 -459.10816 379.50819 1225.1237 -515.53204 0 1343700 -515.53537 -515.53537 84.872591 20.63638 142.21902 91.762369 -515.53537 0 1343800 -515.53555 -515.53555 0.088960039 -0.27914508 -0.091000763 0.63702596 -515.53555 0 1343900 -515.53556 -515.53556 -0.72706143 -1.243623 -0.085111577 -0.8524497 -515.53556 0 1344000 -515.53556 -515.53556 -0.32638528 0.076969607 -0.56003492 -0.49609052 -515.53556 0 1344100 -515.53556 -515.53556 -0.00023641626 -0.0033170285 0.00013945165 0.0024683281 -515.53556 0 1344159 -515.53556 -515.53556 8.5152098e-05 2.2664087e-05 5.1268357e-05 0.00018152385 -515.53556 0 Loop time of 0.786559 on 1 procs for 486 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 = -515.532042353 -515.535555087 -515.535555087 Force two-norm initial, final = 1.12296 1.67482e-07 Force max component initial, final = 0.9663 1.43156e-07 Final line search alpha, max atom move = 1 1.43156e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.668 | 0.668 | 0.668 | 0.0 | 84.93 Neigh | 0.029346 | 0.029346 | 0.029346 | 0.0 | 3.73 Comm | 0.015499 | 0.015499 | 0.015499 | 0.0 | 1.97 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.06 Other | | 0.07309 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20138 ave 20138 max 20138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20138 Ave neighs/atom = 173.603 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 : 1344159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344159 -515.44759 -515.44759 375.48618 -604.84817 446.18881 1285.1179 -515.44759 0 1344200 -515.45147 -515.45147 -11.856905 27.808749 -36.189417 -27.190047 -515.45147 0 1344300 -515.45155 -515.45155 14.069327 6.0766963 6.826101 29.305184 -515.45155 0 1344400 -515.45157 -515.45157 -1.176849 -1.7952168 -0.99772381 -0.73760626 -515.45157 0 1344500 -515.45157 -515.45157 -3.5318223 -6.3483784 -0.80266437 -3.4444242 -515.45157 0 1344600 -515.45157 -515.45157 -0.16062787 0.013756762 -0.2321658 -0.26347456 -515.45157 0 1344700 -515.45157 -515.45157 -0.097335681 -0.045867042 -0.19754424 -0.048595758 -515.45157 0 1344719 -515.45157 -515.45157 0.020583055 0.0016089624 0.030344568 0.029795634 -515.45157 0 Loop time of 0.725047 on 1 procs for 560 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 = -515.447594069 -515.451570159 -515.451570159 Force two-norm initial, final = 1.22697 3.92579e-05 Force max component initial, final = 1.01377 2.39362e-05 Final line search alpha, max atom move = 1 2.39362e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52636 | 0.52636 | 0.52636 | 0.0 | 72.60 Neigh | 0.10949 | 0.10949 | 0.10949 | 0.0 | 15.10 Comm | 0.023094 | 0.023094 | 0.023094 | 0.0 | 3.19 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.07 Other | | 0.06546 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 212 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344719 -515.34998 -515.34998 366.34521 -634.40084 463.86797 1269.5685 -515.34998 0 1344800 -515.35396 -515.35396 -7.5115785 -4.3042335 -14.7081 -3.5224025 -515.35396 0 1344900 -515.35398 -515.35398 -0.34963688 -1.9844178 -0.64189756 1.5774047 -515.35398 0 1345000 -515.35398 -515.35398 -0.00065310312 0.017299334 -0.032924964 0.013666321 -515.35398 0 1345100 -515.35398 -515.35398 5.8343283e-06 2.7260697e-05 -1.2326578e-05 2.5688655e-06 -515.35398 0 1345200 -515.35398 -515.35398 9.0085417e-08 1.0280077e-06 1.3149427e-06 -2.0726941e-06 -515.35398 0 1345223 -515.35398 -515.35398 1.5112799e-08 5.4064474e-08 -6.3498491e-08 5.4772412e-08 -515.35398 0 Loop time of 0.534994 on 1 procs for 504 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 = -515.349982229 -515.353980012 -515.353980012 Force two-norm initial, final = 1.23285 8.35507e-11 Force max component initial, final = 1.00165 5.00954e-11 Final line search alpha, max atom move = 1 5.00954e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45152 | 0.45152 | 0.45152 | 0.0 | 84.40 Neigh | 0.023258 | 0.023258 | 0.023258 | 0.0 | 4.35 Comm | 0.015136 | 0.015136 | 0.015136 | 0.0 | 2.83 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.09 Other | | 0.04449 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 1345223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345223 -515.24904 -515.24904 331.85563 -586.84602 404.18153 1178.2314 -515.24904 0 1345300 -515.2526 -515.2526 -43.612883 -40.052259 -28.059253 -62.727137 -515.2526 0 1345400 -515.25264 -515.25264 -2.4244346 2.6474322 1.9421072 -11.862843 -515.25264 0 1345500 -515.25265 -515.25265 8.8460549 10.4005 10.106429 6.0312351 -515.25265 0 1345600 -515.25265 -515.25265 -0.58305231 -1.699582 1.979814 -2.0293889 -515.25265 0 1345700 -515.25265 -515.25265 0.7695779 1.102217 -0.086179887 1.2926966 -515.25265 0 1345768 -515.25265 -515.25265 0.016708832 0.053811602 0.024851638 -0.028536745 -515.25265 0 Loop time of 0.742727 on 1 procs for 545 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 = -515.249042218 -515.252652224 -515.252652224 Force two-norm initial, final = 1.14231 6.39056e-05 Force max component initial, final = 0.929718 4.24789e-05 Final line search alpha, max atom move = 1 4.24789e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50403 | 0.50403 | 0.50403 | 0.0 | 67.86 Neigh | 0.16361 | 0.16361 | 0.16361 | 0.0 | 22.03 Comm | 0.025315 | 0.025315 | 0.025315 | 0.0 | 3.41 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.07 Other | | 0.04917 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 292 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345768 -515.15312 -515.15312 334.69512 -439.45806 319.06924 1124.4742 -515.15312 0 1345800 -515.15618 -515.15618 -6.8444237 -41.763144 -27.370723 48.600596 -515.15618 0 1345900 -515.15631 -515.15631 -9.4161754 -10.52029 -11.092247 -6.6359888 -515.15631 0 1346000 -515.15631 -515.15631 0.027484508 -0.54494439 -0.13213771 0.75953562 -515.15631 0 1346100 -515.15631 -515.15631 -0.019750188 -0.022904263 -0.014213814 -0.022132486 -515.15631 0 1346200 -515.15631 -515.15631 8.5247694e-07 9.0257565e-06 -3.0917623e-05 2.4449297e-05 -515.15631 0 1346270 -515.15631 -515.15631 9.014895e-06 7.3977893e-06 1.0570207e-05 9.0766887e-06 -515.15631 0 Loop time of 0.696218 on 1 procs for 502 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 = -515.153116573 -515.156308996 -515.156308996 Force two-norm initial, final = 1.03941 1.24767e-08 Force max component initial, final = 0.887419 8.34219e-09 Final line search alpha, max atom move = 1 8.34219e-09 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54996 | 0.54996 | 0.54996 | 0.0 | 78.99 Neigh | 0.0565 | 0.0565 | 0.0565 | 0.0 | 8.12 Comm | 0.016678 | 0.016678 | 0.016678 | 0.0 | 2.40 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.07 Other | | 0.07247 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20294 ave 20294 max 20294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20294 Ave neighs/atom = 174.948 Neighbor list builds = 58 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 : 1346270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346270 -515.25872 -515.25872 -284.98213 1.1861281 273.22164 -1129.3542 -515.25872 0 1346300 -515.26217 -515.26217 -36.436073 15.67765 10.423625 -135.40949 -515.26217 0 1346400 -515.26232 -515.26232 -1.5264441 -0.74284213 -3.0559318 -0.7805584 -515.26232 0 1346500 -515.26232 -515.26232 -1.4281917 -1.2714485 -0.1936062 -2.8195204 -515.26232 0 1346600 -515.26232 -515.26232 -0.74446701 -0.29133392 -1.2899643 -0.65210282 -515.26232 0 1346700 -515.26232 -515.26232 -0.16807512 -0.15786964 -0.11196359 -0.23439213 -515.26232 0 1346800 -515.26232 -515.26232 -0.025940763 -0.014463723 -0.036407812 -0.026950755 -515.26232 0 1346847 -515.26232 -515.26232 0.0048900005 0.0037582097 0.0077483754 0.0031634164 -515.26232 0 Loop time of 1.10097 on 1 procs for 577 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 = -515.258717419 -515.26232479 -515.26232479 Force two-norm initial, final = 0.977187 7.74008e-06 Force max component initial, final = 0.891402 6.1139e-06 Final line search alpha, max atom move = 1 6.1139e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87533 | 0.87533 | 0.87533 | 0.0 | 79.50 Neigh | 0.042994 | 0.042994 | 0.042994 | 0.0 | 3.91 Comm | 0.031051 | 0.031051 | 0.031051 | 0.0 | 2.82 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.01037 | 0.01037 | 0.01037 | 0.0 | 0.94 Other | | 0.1411 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20310 ave 20310 max 20310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20310 Ave neighs/atom = 175.086 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 : 1346847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346847 -515.17631 -515.17631 411.97242 -149.0768 333.8451 1051.149 -515.17631 0 1346900 -515.17894 -515.17894 -5.4546021 -9.7819025 -9.2737242 2.6918206 -515.17894 0 1347000 -515.17896 -515.17896 -0.99185382 -0.047398362 3.6007726 -6.5289357 -515.17896 0 1347100 -515.17896 -515.17896 -0.60647595 -1.2058684 -1.0664865 0.452927 -515.17896 0 1347200 -515.17896 -515.17896 0.068521185 0.712573 -0.9133235 0.40631406 -515.17896 0 1347300 -515.17896 -515.17896 0.00019218257 0.00080778063 -0.00656761 0.006336377 -515.17896 0 1347400 -515.17896 -515.17896 -1.7516715e-05 -1.5746211e-05 -1.5916273e-05 -2.0887662e-05 -515.17896 0 1347500 -515.17896 -515.17896 4.8232007e-06 5.5096415e-06 6.2979326e-06 2.6620281e-06 -515.17896 0 1347521 -515.17896 -515.17896 -2.3529351e-08 -5.1122776e-08 -1.1803125e-07 9.8565974e-08 -515.17896 0 Loop time of 0.813594 on 1 procs for 674 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 = -515.176306733 -515.178960866 -515.178960866 Force two-norm initial, final = 0.926416 2.33617e-10 Force max component initial, final = 0.829567 9.31628e-11 Final line search alpha, max atom move = 1 9.31628e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66152 | 0.66152 | 0.66152 | 0.0 | 81.31 Neigh | 0.0358 | 0.0358 | 0.0358 | 0.0 | 4.40 Comm | 0.039814 | 0.039814 | 0.039814 | 0.0 | 4.89 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.08 Other | | 0.07562 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 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 : 1347521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347521 -515.11007 -515.11007 481.00581 153.04939 255.94901 1034.019 -515.11007 0 1347600 -515.1123 -515.1123 7.2063641 3.4996233 5.6096834 12.509785 -515.1123 0 1347700 -515.11232 -515.11232 -1.2634938 1.9087939 -4.5854399 -1.1138353 -515.11232 0 1347800 -515.11232 -515.11232 -2.4337794 -4.6977565 -2.5174839 -0.086097679 -515.11232 0 1347900 -515.11232 -515.11232 0.27951813 1.7294267 0.15880084 -1.0496731 -515.11232 0 1348000 -515.11232 -515.11232 0.034974028 0.0450014 0.046993571 0.012927114 -515.11232 0 1348083 -515.11232 -515.11232 -0.0014272861 -0.07144274 0.031670495 0.035490387 -515.11232 0 Loop time of 0.681095 on 1 procs for 562 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 = -515.110074226 -515.112318006 -515.112318006 Force two-norm initial, final = 0.887464 6.8365e-05 Force max component initial, final = 0.816207 5.64041e-05 Final line search alpha, max atom move = 1 5.64041e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55701 | 0.55701 | 0.55701 | 0.0 | 81.78 Neigh | 0.040022 | 0.040022 | 0.040022 | 0.0 | 5.88 Comm | 0.018041 | 0.018041 | 0.018041 | 0.0 | 2.65 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.08 Other | | 0.06539 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20306 ave 20306 max 20306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20306 Ave neighs/atom = 175.052 Neighbor list builds = 86 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 : 1348083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348083 -515.06612 -515.06612 460.72709 310.18483 170.12717 901.86929 -515.06612 0 1348100 -515.06747 -515.06747 -41.407624 167.97206 -47.4052 -244.78973 -515.06747 0 1348200 -515.06767 -515.06767 -3.614564 -1.612763 -4.7321399 -4.4987892 -515.06767 0 1348300 -515.06767 -515.06767 -0.34666967 -0.55240213 -0.19362823 -0.29397866 -515.06767 0 1348400 -515.06767 -515.06767 -0.38035276 -0.45191718 -0.096606322 -0.59253477 -515.06767 0 1348481 -515.06767 -515.06767 -0.0047398164 -0.0012678285 -0.0088159434 -0.0041356774 -515.06767 0 Loop time of 0.464427 on 1 procs for 398 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 = -515.066116536 -515.06767294 -515.06767294 Force two-norm initial, final = 0.790912 8.62411e-06 Force max component initial, final = 0.712067 6.96268e-06 Final line search alpha, max atom move = 1 6.96268e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37863 | 0.37863 | 0.37863 | 0.0 | 81.53 Neigh | 0.037925 | 0.037925 | 0.037925 | 0.0 | 8.17 Comm | 0.012315 | 0.012315 | 0.012315 | 0.0 | 2.65 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.08 Other | | 0.03508 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 1348481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348481 -515.04874 -515.04874 293.07444 223.16294 69.974841 586.08554 -515.04874 0 1348500 -515.04935 -515.04935 14.646403 18.113477 1.5895337 24.236198 -515.04935 0 1348600 -515.04943 -515.04943 -9.5974912 -19.472301 -9.9490664 0.62889362 -515.04943 0 1348700 -515.04944 -515.04944 -1.0028639 -0.77342909 -2.4174654 0.18230274 -515.04944 0 1348800 -515.04944 -515.04944 -0.90270934 -0.058332586 -0.88603118 -1.7637643 -515.04944 0 1348900 -515.04944 -515.04944 0.1306866 0.38997033 -0.04228596 0.044375435 -515.04944 0 1349000 -515.04944 -515.04944 0.00059525751 0.0016860599 0.0012506112 -0.0011508986 -515.04944 0 1349095 -515.04944 -515.04944 -6.2600381e-06 -8.9326704e-06 -4.8551992e-06 -4.9922445e-06 -515.04944 0 Loop time of 0.656486 on 1 procs for 614 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.048736704 -515.049437164 -515.049437164 Force two-norm initial, final = 0.513255 9.39263e-09 Force max component initial, final = 0.462854 7.05496e-09 Final line search alpha, max atom move = 1 7.05496e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55077 | 0.55077 | 0.55077 | 0.0 | 83.90 Neigh | 0.024212 | 0.024212 | 0.024212 | 0.0 | 3.69 Comm | 0.017486 | 0.017486 | 0.017486 | 0.0 | 2.66 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.08 Other | | 0.06333 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 1349095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349095 -515.05812 -515.05812 -20.852846 -78.805353 -43.261059 59.507874 -515.05812 0 1349100 -515.05834 -515.05834 9.9544415 -5.7575404 12.470994 23.149871 -515.05834 0 1349200 -515.05842 -515.05842 -1.4764964 -2.3072503 -1.7625643 -0.35967445 -515.05842 0 1349300 -515.05842 -515.05842 -1.7544123 -1.9688779 -1.2965457 -1.9978132 -515.05842 0 1349400 -515.05842 -515.05842 0.26325961 2.5040793 -0.18969315 -1.5246073 -515.05842 0 1349500 -515.05842 -515.05842 0.0061723604 -0.060587476 -0.010298527 0.089403084 -515.05842 0 1349596 -515.05842 -515.05842 2.3548152e-05 0.00013052846 8.3845549e-05 -0.00014372955 -515.05842 0 Loop time of 0.586539 on 1 procs for 501 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 = -515.058122162 -515.05842114 -515.05842114 Force two-norm initial, final = 0.126875 4.54721e-07 Force max component initial, final = 0.0622454 1.13797e-07 Final line search alpha, max atom move = 1 1.13797e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48606 | 0.48606 | 0.48606 | 0.0 | 82.87 Neigh | 0.017933 | 0.017933 | 0.017933 | 0.0 | 3.06 Comm | 0.014574 | 0.014574 | 0.014574 | 0.0 | 2.48 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.08 Other | | 0.06737 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 Neighbor list builds = 42 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 : 1349596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349596 -515.08972 -515.08972 -263.32289 -278.73308 -142.4012 -368.8344 -515.08972 0 1349600 -515.09034 -515.09034 -102.02196 -121.22867 -89.16896 -95.668236 -515.09034 0 1349700 -515.09044 -515.09044 3.8545812 2.0797468 6.1067649 3.3772319 -515.09044 0 1349800 -515.09045 -515.09045 0.20127675 0.45116842 0.51308395 -0.36042211 -515.09045 0 1349900 -515.09045 -515.09045 0.23263239 0.60562221 0.46700625 -0.3747313 -515.09045 0 1349966 -515.09045 -515.09045 -0.001347566 0.010121195 -0.010423689 -0.0037402046 -515.09045 0 Loop time of 0.465298 on 1 procs for 370 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 = -515.089721388 -515.09044801 -515.09044801 Force two-norm initial, final = 0.413444 1.66809e-05 Force max component initial, final = 0.291325 8.23195e-06 Final line search alpha, max atom move = 1 8.23195e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36909 | 0.36909 | 0.36909 | 0.0 | 79.32 Neigh | 0.052212 | 0.052212 | 0.052212 | 0.0 | 11.22 Comm | 0.012625 | 0.012625 | 0.012625 | 0.0 | 2.71 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.08 Other | | 0.03095 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20286 ave 20286 max 20286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20286 Ave neighs/atom = 174.879 Neighbor list builds = 80 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 : 1349966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349966 -515.13878 -515.13878 -346.14206 -218.7199 -223.44808 -596.25821 -515.13878 0 1350000 -515.1401 -515.1401 -42.745217 -78.419238 -67.890723 18.074309 -515.1401 0 1350100 -515.14013 -515.14013 12.109145 22.194405 4.7750932 9.3579355 -515.14013 0 1350200 -515.14014 -515.14014 -5.1675211 -4.7012147 -4.1209695 -6.6803791 -515.14014 0 1350300 -515.14014 -515.14014 1.7190318 2.1516399 1.8913809 1.1140745 -515.14014 0 1350400 -515.14014 -515.14014 0.062907782 0.021352943 0.16758625 -0.00021585119 -515.14014 0 1350500 -515.14014 -515.14014 0.0051069569 0.022833161 0.0032757874 -0.010788078 -515.14014 0 1350600 -515.14014 -515.14014 9.9240485e-05 -7.1002236e-06 0.00044653082 -0.00014170914 -515.14014 0 1350615 -515.14014 -515.14014 -6.068873e-05 -6.0168574e-05 -4.8627591e-08 -0.00012184899 -515.14014 0 Loop time of 0.770532 on 1 procs for 649 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 = -515.138779799 -515.140138525 -515.140138525 Force two-norm initial, final = 0.572819 1.18655e-07 Force max component initial, final = 0.470892 9.62215e-08 Final line search alpha, max atom move = 1 9.62215e-08 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64805 | 0.64805 | 0.64805 | 0.0 | 84.10 Neigh | 0.046693 | 0.046693 | 0.046693 | 0.0 | 6.06 Comm | 0.019695 | 0.019695 | 0.019695 | 0.0 | 2.56 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.07 Other | | 0.05539 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20290 ave 20290 max 20290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20290 Ave neighs/atom = 174.914 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 : 1350615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350615 -515.20144 -515.20144 -357.64247 -20.176015 -294.32622 -758.42517 -515.20144 0 1350700 -515.2034 -515.2034 4.4167147 15.403432 5.9419848 -8.0952727 -515.2034 0 1350800 -515.20341 -515.20341 1.006682 1.7218054 0.1131061 1.1851346 -515.20341 0 1350900 -515.20341 -515.20341 0.31531148 -0.42106345 1.2079107 0.15908715 -515.20341 0 1350972 -515.20341 -515.20341 0.0031505126 -0.027870247 0.0051036839 0.032218101 -515.20341 0 Loop time of 0.525528 on 1 procs for 357 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 = -515.201436629 -515.203413246 -515.203413246 Force two-norm initial, final = 0.690486 3.42121e-05 Force max component initial, final = 0.598857 2.54385e-05 Final line search alpha, max atom move = 1 2.54385e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41575 | 0.41575 | 0.41575 | 0.0 | 79.11 Neigh | 0.03489 | 0.03489 | 0.03489 | 0.0 | 6.64 Comm | 0.01187 | 0.01187 | 0.01187 | 0.0 | 2.26 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.06 Other | | 0.06262 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20266 ave 20266 max 20266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20266 Ave neighs/atom = 174.707 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 : 1350972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350972 -515.27447 -515.27447 -351.67176 205.99883 -363.27024 -897.74386 -515.27447 0 1351000 -515.27693 -515.27693 -66.056549 -93.750698 -52.97061 -51.448339 -515.27693 0 1351100 -515.27705 -515.27705 -7.6431668 -14.219389 -10.08127 1.3711589 -515.27705 0 1351200 -515.27705 -515.27705 -0.014368728 0.27884875 -0.2925823 -0.029372632 -515.27705 0 1351300 -515.27705 -515.27705 0.0046347616 0.27472247 0.081845987 -0.34266418 -515.27705 0 1351392 -515.27705 -515.27705 -0.0035387315 -0.0038315703 0.039502086 -0.04628671 -515.27705 0 Loop time of 0.540319 on 1 procs for 420 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 = -515.274468399 -515.277049004 -515.277049004 Force two-norm initial, final = 0.830854 4.95993e-05 Force max component initial, final = 0.708736 3.6542e-05 Final line search alpha, max atom move = 1 3.6542e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41516 | 0.41516 | 0.41516 | 0.0 | 76.84 Neigh | 0.052256 | 0.052256 | 0.052256 | 0.0 | 9.67 Comm | 0.014969 | 0.014969 | 0.014969 | 0.0 | 2.77 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.07 Other | | 0.05747 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 111 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 : 1351392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351392 -515.3536 -515.3536 -338.07057 405.65003 -432.32529 -987.53645 -515.3536 0 1351400 -515.356 -515.356 13.474827 -35.171573 123.28436 -47.688305 -515.356 0 1351500 -515.35663 -515.35663 -2.72916 -9.0902741 4.6729457 -3.7701515 -515.35663 0 1351600 -515.35664 -515.35664 -4.7933756 -2.5951752 -5.1117412 -6.6732104 -515.35664 0 1351700 -515.35664 -515.35664 -2.2499348 -2.1302665 -2.8578141 -1.7617237 -515.35664 0 1351800 -515.35664 -515.35664 0.0243504 0.025601832 0.013887657 0.033561712 -515.35664 0 1351900 -515.35664 -515.35664 0.00078702104 0.00013374756 0.00012679222 0.0021005234 -515.35664 0 1352000 -515.35664 -515.35664 0.00010081711 -0.00019376588 0.0003335828 0.00016263442 -515.35664 0 1352100 -515.35664 -515.35664 -3.2421939e-08 1.4911418e-05 -1.4927701e-05 -8.0983574e-08 -515.35664 0 1352200 -515.35664 -515.35664 -4.153418e-09 -4.4546308e-09 -2.4498349e-08 1.6492726e-08 -515.35664 0 1352201 -515.35664 -515.35664 4.7103582e-09 8.2841971e-09 1.1205556e-08 -5.3586783e-09 -515.35664 0 Loop time of 0.957623 on 1 procs for 809 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 = -515.353596333 -515.356639395 -515.356639395 Force two-norm initial, final = 0.956188 1.9604e-11 Force max component initial, final = 0.779485 8.84455e-12 Final line search alpha, max atom move = 1 8.84455e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83273 | 0.83273 | 0.83273 | 0.0 | 86.96 Neigh | 0.032835 | 0.032835 | 0.032835 | 0.0 | 3.43 Comm | 0.023309 | 0.023309 | 0.023309 | 0.0 | 2.43 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.08 Other | | 0.06781 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 Neighbor list builds = 72 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 : 1352201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352201 -515.43251 -515.43251 -328.67327 526.73364 -484.23554 -1028.5179 -515.43251 0 1352300 -515.43579 -515.43579 -0.28064484 -2.2945382 7.8664026 -6.4137989 -515.43579 0 1352400 -515.4358 -515.4358 1.0782564 -0.60096824 1.4693866 2.3663507 -515.4358 0 1352500 -515.4358 -515.4358 -0.70921752 -3.1986756 0.9346325 0.1363906 -515.4358 0 1352600 -515.4358 -515.4358 0.037981986 -0.076858882 0.082939883 0.10786496 -515.4358 0 1352700 -515.4358 -515.4358 0.0017485993 0.0021946138 0.001709073 0.0013421111 -515.4358 0 1352800 -515.4358 -515.4358 2.4480714e-06 -8.7815627e-06 8.0314476e-06 8.0943292e-06 -515.4358 0 1352872 -515.4358 -515.4358 9.3713317e-07 8.7893152e-07 9.7914728e-07 9.5332071e-07 -515.4358 0 Loop time of 0.743899 on 1 procs for 671 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 = -515.432513578 -515.435803914 -515.435803914 Force two-norm initial, final = 1.0324 1.75525e-09 Force max component initial, final = 0.811689 7.72733e-10 Final line search alpha, max atom move = 1 7.72733e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62328 | 0.62328 | 0.62328 | 0.0 | 83.78 Neigh | 0.025879 | 0.025879 | 0.025879 | 0.0 | 3.48 Comm | 0.019564 | 0.019564 | 0.019564 | 0.0 | 2.63 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.08 Other | | 0.07444 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20058 ave 20058 max 20058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20058 Ave neighs/atom = 172.914 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 : 1352872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352872 -515.50253 -515.50253 -327.3882 524.95182 -489.19661 -1017.9198 -515.50253 0 1352900 -515.50558 -515.50558 -85.803572 -93.771513 -3.9755507 -159.66365 -515.50558 0 1353000 -515.50575 -515.50575 -5.2055877 -3.2239117 -4.4030013 -7.98985 -515.50575 0 1353100 -515.50576 -515.50576 0.60291826 0.82583245 0.6376923 0.34523002 -515.50576 0 1353200 -515.50576 -515.50576 0.39041019 0.34569761 0.14826522 0.67726775 -515.50576 0 1353300 -515.50576 -515.50576 -0.0092746437 0.16099902 -0.11342202 -0.075400925 -515.50576 0 1353400 -515.50576 -515.50576 0.064949029 -0.0060930923 0.06445473 0.13648545 -515.50576 0 1353500 -515.50576 -515.50576 0.0099835027 -0.032055422 -0.011109378 0.073115309 -515.50576 0 1353600 -515.50576 -515.50576 0.00043541241 0.00034381388 0.0037196242 -0.0027572009 -515.50576 0 1353700 -515.50576 -515.50576 0.00074373176 0.00079056489 0.00057258076 0.00086804961 -515.50576 0 1353800 -515.50576 -515.50576 9.3541849e-06 1.3564341e-05 1.0973813e-05 3.5244015e-06 -515.50576 0 1353900 -515.50576 -515.50576 3.1516578e-09 7.6353753e-09 1.2739703e-08 -1.0920105e-08 -515.50576 0 Loop time of 1.19389 on 1 procs for 1028 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 = -515.502532135 -515.505759683 -515.505759683 Force two-norm initial, final = 1.02293 1.97768e-11 Force max component initial, final = 0.803181 1.00523e-11 Final line search alpha, max atom move = 1 1.00523e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0408 | 1.0408 | 1.0408 | 0.0 | 87.18 Neigh | 0.038093 | 0.038093 | 0.038093 | 0.0 | 3.19 Comm | 0.029119 | 0.029119 | 0.029119 | 0.0 | 2.44 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.08 Other | | 0.0847 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20058 ave 20058 max 20058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20058 Ave neighs/atom = 172.914 Neighbor list builds = 86 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 : 1353900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353900 -515.55244 -515.55244 -292.30314 464.72779 -426.82392 -914.81328 -515.55244 0 1354000 -515.55512 -515.55512 -28.11536 -10.619836 -27.678308 -46.047936 -515.55512 0 1354100 -515.55513 -515.55513 -2.3958398 -5.2353586 -5.380103 3.4279422 -515.55513 0 1354200 -515.55514 -515.55514 -2.8615783 -2.4298995 -2.5658733 -3.5889621 -515.55514 0 1354300 -515.55514 -515.55514 -0.92829343 -0.69024975 -0.80808928 -1.2865413 -515.55514 0 1354400 -515.55514 -515.55514 0.31296797 0.27963868 0.2597132 0.39955201 -515.55514 0 1354500 -515.55514 -515.55514 -0.020929216 -0.14817491 0.032759704 0.052627562 -515.55514 0 1354600 -515.55514 -515.55514 -0.0083008967 -0.0086630724 -0.0059041818 -0.010335436 -515.55514 0 1354700 -515.55514 -515.55514 0.00016307218 0.00024811049 0.00025297048 -1.1864442e-05 -515.55514 0 1354800 -515.55514 -515.55514 -1.3744495e-06 -5.7759489e-07 -9.3266409e-07 -2.6130896e-06 -515.55514 0 1354829 -515.55514 -515.55514 -3.4408754e-07 -5.6912763e-07 -6.2143596e-08 -4.0099139e-07 -515.55514 0 Loop time of 1.03572 on 1 procs for 929 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.552442318 -515.555137068 -515.555137068 Force two-norm initial, final = 0.911698 5.76203e-10 Force max component initial, final = 0.721694 4.48778e-10 Final line search alpha, max atom move = 1 4.48778e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85125 | 0.85125 | 0.85125 | 0.0 | 82.19 Neigh | 0.059756 | 0.059756 | 0.059756 | 0.0 | 5.77 Comm | 0.041745 | 0.041745 | 0.041745 | 0.0 | 4.03 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.09 Other | | 0.08189 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20050 ave 20050 max 20050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20050 Ave neighs/atom = 172.845 Neighbor list builds = 94 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 : 1354829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354829 -515.56982 -515.56982 -95.324422 485.88442 -311.4781 -460.37959 -515.56982 0 1354900 -515.57095 -515.57095 25.882147 32.071746 41.445078 4.1296177 -515.57095 0 1355000 -515.57099 -515.57099 14.019922 22.607379 23.015417 -3.5630302 -515.57099 0 1355100 -515.57101 -515.57101 10.311807 17.356418 16.822438 -3.2434337 -515.57101 0 1355200 -515.57102 -515.57102 18.075783 16.888244 12.698162 24.640943 -515.57102 0 1355300 -515.57103 -515.57103 -0.10989157 -0.87352848 -0.012584081 0.55643785 -515.57103 0 1355400 -515.57103 -515.57103 -0.0017317292 -0.023373834 0.0019501556 0.016228491 -515.57103 0 1355500 -515.57103 -515.57103 -3.231463e-05 -0.00016829366 7.4570878e-05 -3.2211064e-06 -515.57103 0 1355600 -515.57103 -515.57103 -5.2096957e-09 4.1352877e-08 -5.4053735e-08 -2.9282291e-09 -515.57103 0 1355646 -515.57103 -515.57103 2.6974577e-08 4.7775811e-08 2.0690663e-08 1.2457257e-08 -515.57103 0 Loop time of 1.09458 on 1 procs for 817 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 = -515.569821962 -515.571026719 -515.571026719 Force two-norm initial, final = 0.604282 5.13422e-11 Force max component initial, final = 0.383248 3.76719e-11 Final line search alpha, max atom move = 1 3.76719e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71818 | 0.71818 | 0.71818 | 0.0 | 65.61 Neigh | 0.26388 | 0.26388 | 0.26388 | 0.0 | 24.11 Comm | 0.040285 | 0.040285 | 0.040285 | 0.0 | 3.68 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.07 Other | | 0.07136 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 Neighbor list builds = 549 Dangerous builds = 480 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355646 -515.54076 -515.54076 277.55538 593.43599 -173.99492 413.22507 -515.54076 0 1355700 -515.54222 -515.54222 4.0445141 44.505883 -4.2265675 -28.145773 -515.54222 0 1355800 -515.54228 -515.54228 -5.3934037 1.3377165 -9.9424045 -7.5755231 -515.54228 0 1355900 -515.54229 -515.54229 1.7915483 2.8958099 -1.2269154 3.7057505 -515.54229 0 1356000 -515.54229 -515.54229 -1.0054128 -0.89264521 -0.958976 -1.1646173 -515.54229 0 1356100 -515.54229 -515.54229 -0.018303427 0.0061175169 -0.0080929133 -0.052934886 -515.54229 0 1356200 -515.54229 -515.54229 7.404816e-05 0.00027353161 -0.0018780442 0.001826657 -515.54229 0 1356300 -515.54229 -515.54229 3.1034021e-05 6.922853e-05 6.5250449e-06 1.7348488e-05 -515.54229 0 1356400 -515.54229 -515.54229 -1.4556911e-07 -2.8046661e-07 -1.6626209e-07 1.0021371e-08 -515.54229 0 1356434 -515.54229 -515.54229 -1.2674225e-08 -1.3844692e-08 -1.3889631e-08 -1.0288352e-08 -515.54229 0 Loop time of 0.920075 on 1 procs for 788 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 = -515.540763621 -515.542294971 -515.542294971 Force two-norm initial, final = 0.620423 2.81735e-11 Force max component initial, final = 0.468053 1.0958e-11 Final line search alpha, max atom move = 1 1.0958e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75203 | 0.75203 | 0.75203 | 0.0 | 81.74 Neigh | 0.059876 | 0.059876 | 0.059876 | 0.0 | 6.51 Comm | 0.040756 | 0.040756 | 0.040756 | 0.0 | 4.43 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.08 Other | | 0.06653 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20058 ave 20058 max 20058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20058 Ave neighs/atom = 172.914 Neighbor list builds = 128 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 : 1356434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356434 -515.46441 -515.46441 655.10421 657.54858 -52.696723 1360.4608 -515.46441 0 1356500 -515.47001 -515.47001 -9.3442471 -16.153631 -20.327489 8.4483794 -515.47001 0 1356600 -515.47014 -515.47014 -0.73092303 -0.77878137 -0.70794112 -0.7060466 -515.47014 0 1356700 -515.47014 -515.47014 -0.75461945 -1.4580856 -0.26478886 -0.54098393 -515.47014 0 1356800 -515.47014 -515.47014 -0.19388969 0.58606794 -0.70716128 -0.46057572 -515.47014 0 1356900 -515.47014 -515.47014 -0.051606443 0.080609321 -0.17601252 -0.059416133 -515.47014 0 1357000 -515.47014 -515.47014 -0.034666386 -0.01080074 -0.026511133 -0.066687286 -515.47014 0 1357100 -515.47014 -515.47014 -0.025437559 0.00047568669 -0.026401796 -0.050386568 -515.47014 0 1357200 -515.47014 -515.47014 7.7709297e-05 0.0019940204 0.00014849876 -0.0019093912 -515.47014 0 1357234 -515.47014 -515.47014 5.9901692e-06 1.1215131e-05 -4.7868605e-07 7.2340628e-06 -515.47014 0 Loop time of 0.901304 on 1 procs for 800 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 = -515.464407913 -515.470138657 -515.470138657 Force two-norm initial, final = 1.26018 2.14087e-08 Force max component initial, final = 1.07317 8.84872e-09 Final line search alpha, max atom move = 1 8.84872e-09 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7623 | 0.7623 | 0.7623 | 0.0 | 84.58 Neigh | 0.030185 | 0.030185 | 0.030185 | 0.0 | 3.35 Comm | 0.03945 | 0.03945 | 0.03945 | 0.0 | 4.38 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.08 Other | | 0.06845 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20054 ave 20054 max 20054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20054 Ave neighs/atom = 172.879 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 : 1357234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357234 -515.35568 -515.35568 786.03128 520.08907 -19.819463 1857.8242 -515.35568 0 1357300 -515.365 -515.365 -54.785054 -44.479622 10.416774 -130.29231 -515.365 0 1357400 -515.36509 -515.36509 0.2109489 -1.8055394 0.78482262 1.6535635 -515.36509 0 1357500 -515.3651 -515.3651 0.16904178 0.14235618 0.24388924 0.12087993 -515.3651 0 1357600 -515.3651 -515.3651 -0.10035874 -0.16405401 -1.1178661 0.98084388 -515.3651 0 1357700 -515.3651 -515.3651 0.021833851 0.005400562 0.051418743 0.0086822478 -515.3651 0 1357738 -515.3651 -515.3651 0.015003251 -0.024095972 0.0057860825 0.063319641 -515.3651 0 Loop time of 0.659235 on 1 procs for 504 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 = -515.355677397 -515.365095246 -515.365095246 Force two-norm initial, final = 1.61364 5.4856e-05 Force max component initial, final = 1.46598 4.9963e-05 Final line search alpha, max atom move = 1 4.9963e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55296 | 0.55296 | 0.55296 | 0.0 | 83.88 Neigh | 0.032078 | 0.032078 | 0.032078 | 0.0 | 4.87 Comm | 0.015286 | 0.015286 | 0.015286 | 0.0 | 2.32 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.07 Other | | 0.05834 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 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 : 1357738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357738 -515.22501 -515.22501 680.61357 172.28877 -67.93811 1937.49 -515.22501 0 1357800 -515.23496 -515.23496 -26.529298 -31.929602 -17.623497 -30.034796 -515.23496 0 1357900 -515.23505 -515.23505 -0.42497168 0.56509558 5.1149952 -6.9550058 -515.23505 0 1358000 -515.23505 -515.23505 0.88227436 -0.28844437 0.38549961 2.5497678 -515.23505 0 1358100 -515.23505 -515.23505 -0.13805047 -0.072972153 -0.19692815 -0.14425112 -515.23505 0 1358200 -515.23505 -515.23505 0.0022826652 0.00426599 0.00045015302 0.0021318526 -515.23505 0 1358300 -515.23505 -515.23505 1.4894772e-05 7.9691295e-05 -2.0409483e-05 -1.4597495e-05 -515.23505 0 1358400 -515.23505 -515.23505 4.6745676e-07 1.5062136e-05 -1.838946e-06 -1.182082e-05 -515.23505 0 1358500 -515.23505 -515.23505 2.2967604e-08 -5.4275266e-07 -4.2301289e-07 1.0346684e-06 -515.23505 0 1358515 -515.23505 -515.23505 -5.7324894e-09 2.6310735e-09 -4.59403e-08 2.6111759e-08 -515.23505 0 Loop time of 0.981498 on 1 procs for 777 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 = -515.225009668 -515.23504635 -515.23504635 Force two-norm initial, final = 1.63855 4.63861e-11 Force max component initial, final = 1.52942 3.62759e-11 Final line search alpha, max atom move = 1 3.62759e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84489 | 0.84489 | 0.84489 | 0.0 | 86.08 Neigh | 0.029794 | 0.029794 | 0.029794 | 0.0 | 3.04 Comm | 0.038876 | 0.038876 | 0.038876 | 0.0 | 3.96 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.07 Other | | 0.06705 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 1358515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358515 -515.07626 -515.07626 542.64752 -212.94282 -111.58653 1952.4719 -515.07626 0 1358600 -515.08635 -515.08635 11.454439 55.260301 -4.8184144 -16.07857 -515.08635 0 1358700 -515.08643 -515.08643 -3.0301167 -4.782122 0.2521171 -4.5603452 -515.08643 0 1358800 -515.08643 -515.08643 -0.63300082 -1.3518194 -0.257501 -0.28968201 -515.08643 0 1358900 -515.08643 -515.08643 0.021716955 0.097841624 -0.16180463 0.12911387 -515.08643 0 1359000 -515.08643 -515.08643 0.041705138 0.37132989 -0.038536944 -0.20767753 -515.08643 0 1359100 -515.08643 -515.08643 -0.00069400242 -0.002066183 -0.0016323254 0.0016165012 -515.08643 0 1359200 -515.08643 -515.08643 -0.0019891648 -0.00013702409 -0.0037931085 -0.0020373617 -515.08643 0 1359300 -515.08643 -515.08643 1.731722e-06 1.5882502e-06 1.7379175e-06 1.8689983e-06 -515.08643 0 1359353 -515.08643 -515.08643 -1.4204391e-08 -1.7227509e-08 -1.3975861e-08 -1.1409803e-08 -515.08643 0 Loop time of 1.37075 on 1 procs for 838 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 = -515.076262364 -515.086432664 -515.086432664 Force two-norm initial, final = 1.65822 3.93498e-11 Force max component initial, final = 1.54171 1.36093e-11 Final line search alpha, max atom move = 1 1.36093e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1803 | 1.1803 | 1.1803 | 0.0 | 86.11 Neigh | 0.038144 | 0.038144 | 0.038144 | 0.0 | 2.78 Comm | 0.041334 | 0.041334 | 0.041334 | 0.0 | 3.02 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.011494 | 0.011494 | 0.011494 | 0.0 | 0.84 Other | | 0.09929 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1359353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359353 -514.91857 -514.91857 419.8821 -557.23835 -136.32513 1953.2098 -514.91857 0 1359400 -514.92853 -514.92853 -31.007896 1.1232691 -33.16415 -60.982806 -514.92853 0 1359500 -514.92866 -514.92866 4.5291742 -3.1609417 9.1340637 7.6144005 -514.92866 0 1359600 -514.92866 -514.92866 -0.45521759 -1.0163782 -0.25623207 -0.093042533 -514.92866 0 1359700 -514.92866 -514.92866 -0.15069974 -0.15751239 -0.18604138 -0.10854544 -514.92866 0 1359800 -514.92866 -514.92866 2.862522e-06 -4.953629e-06 -7.8688083e-06 2.1410003e-05 -514.92866 0 1359900 -514.92866 -514.92866 3.4007241e-08 -4.5796206e-07 4.3624767e-07 1.2373612e-07 -514.92866 0 1359903 -514.92866 -514.92866 -8.8662091e-09 -4.8845161e-08 -7.5795623e-08 9.8042157e-08 -514.92866 0 Loop time of 0.646989 on 1 procs for 550 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.918573147 -514.928661346 -514.928661346 Force two-norm initial, final = 1.70828 1.19279e-10 Force max component initial, final = 1.54267 7.74167e-11 Final line search alpha, max atom move = 1 7.74167e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54761 | 0.54761 | 0.54761 | 0.0 | 84.64 Neigh | 0.035384 | 0.035384 | 0.035384 | 0.0 | 5.47 Comm | 0.01728 | 0.01728 | 0.01728 | 0.0 | 2.67 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.08 Other | | 0.04604 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 1359903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359903 -514.7634 -514.7634 291.18031 -803.29301 -182.39086 1859.2248 -514.7634 0 1360000 -514.77237 -514.77237 16.620668 -65.108174 29.077378 85.8928 -514.77237 0 1360100 -514.77243 -514.77243 -4.3369055 -4.0862368 -4.4844544 -4.4400252 -514.77243 0 1360200 -514.77243 -514.77243 0.55481059 0.2168672 1.0170731 0.43049149 -514.77243 0 1360300 -514.77243 -514.77243 0.61645473 1.467824 -1.0930005 1.4745407 -514.77243 0 1360400 -514.77243 -514.77243 1.3521475 1.2298012 1.8222684 1.004373 -514.77243 0 1360500 -514.77243 -514.77243 0.17742919 0.40944465 0.097841069 0.025001857 -514.77243 0 1360600 -514.77243 -514.77243 0.22921627 0.10555285 0.15339748 0.42869849 -514.77243 0 1360629 -514.77243 -514.77243 0.057944316 0.011087966 0.033175722 0.12956926 -514.77243 0 Loop time of 0.888251 on 1 procs for 726 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 = -514.763401237 -514.772433114 -514.772433114 Force two-norm initial, final = 1.6964 0.000191376 Force max component initial, final = 1.46874 0.000102328 Final line search alpha, max atom move = 1 0.000102328 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76813 | 0.76813 | 0.76813 | 0.0 | 86.48 Neigh | 0.037111 | 0.037111 | 0.037111 | 0.0 | 4.18 Comm | 0.021367 | 0.021367 | 0.021367 | 0.0 | 2.41 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.07 Other | | 0.06088 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 1360629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360629 -514.61893 -514.61893 192.09287 -856.43689 -246.14398 1678.8595 -514.61893 0 1360700 -514.62612 -514.62612 17.562846 17.851268 -2.168874 37.006143 -514.62612 0 1360800 -514.62618 -514.62618 -0.58396491 -2.6299726 -0.69372887 1.5718067 -514.62618 0 1360900 -514.62618 -514.62618 -0.14203082 -0.14218318 -0.30915482 0.025245535 -514.62618 0 1361000 -514.62618 -514.62618 -0.060603895 -0.27634566 -0.24159119 0.33612517 -514.62618 0 1361071 -514.62618 -514.62618 -0.0036861793 0.0056814158 -0.0080676986 -0.0086722552 -514.62618 0 Loop time of 0.791429 on 1 procs for 442 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.618928593 -514.626183384 -514.626183384 Force two-norm initial, final = 1.57948 1.51901e-05 Force max component initial, final = 1.32647 6.85e-06 Final line search alpha, max atom move = 1 6.85e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67735 | 0.67735 | 0.67735 | 0.0 | 85.59 Neigh | 0.03636 | 0.03636 | 0.03636 | 0.0 | 4.59 Comm | 0.014306 | 0.014306 | 0.014306 | 0.0 | 1.81 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.01 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.05 Other | | 0.0629 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1361071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361071 -514.48949 -514.48949 215.37707 -657.63554 -255.66457 1559.4313 -514.48949 0 1361100 -514.49524 -514.49524 60.686787 37.329933 74.238541 70.491888 -514.49524 0 1361200 -514.49553 -514.49553 -4.1480808 1.7538534 -7.7080081 -6.4900877 -514.49553 0 1361300 -514.49553 -514.49553 0.59304336 0.54662997 1.2131479 0.019352205 -514.49553 0 1361400 -514.49553 -514.49553 0.13200424 0.41946109 0.31432041 -0.33776876 -514.49553 0 1361500 -514.49553 -514.49553 0.13168719 0.0018213569 -0.035057814 0.42829801 -514.49553 0 1361600 -514.49553 -514.49553 0.0055498831 0.0017478212 0.0072730341 0.0076287941 -514.49553 0 1361700 -514.49553 -514.49553 -1.4185837e-05 4.5178333e-07 -2.7307129e-05 -1.5702166e-05 -514.49553 0 1361800 -514.49553 -514.49553 2.2567648e-07 1.4073e-06 -1.3255962e-07 -5.977109e-07 -514.49553 0 1361867 -514.49553 -514.49553 2.5130398e-09 6.701367e-09 4.221971e-09 -3.3842186e-09 -514.49553 0 Loop time of 1.07412 on 1 procs for 796 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 = -514.489491076 -514.495528208 -514.495528208 Force two-norm initial, final = 1.42347 9.50698e-12 Force max component initial, final = 1.23225 5.29727e-12 Final line search alpha, max atom move = 1 5.29727e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8894 | 0.8894 | 0.8894 | 0.0 | 82.80 Neigh | 0.072245 | 0.072245 | 0.072245 | 0.0 | 6.73 Comm | 0.024875 | 0.024875 | 0.024875 | 0.0 | 2.32 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.07 Other | | 0.08665 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 1361867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361867 -514.38019 -514.38019 306.24482 -337.95943 -201.60975 1458.3036 -514.38019 0 1361900 -514.38527 -514.38527 -12.597114 58.563452 -13.608823 -82.745972 -514.38527 0 1362000 -514.38544 -514.38544 -0.32406861 -0.23042958 0.010274792 -0.75205105 -514.38544 0 1362100 -514.38544 -514.38544 -0.54051086 -0.62034523 -0.21739837 -0.783789 -514.38544 0 1362200 -514.38544 -514.38544 -0.59017493 -1.2528076 0.15171436 -0.66943153 -514.38544 0 1362300 -514.38544 -514.38544 -0.0041978115 -0.054504494 0.026757217 0.015153843 -514.38544 0 1362400 -514.38544 -514.38544 -0.00017156383 0.00015711196 0.00034815506 -0.0010199585 -514.38544 0 1362466 -514.38544 -514.38544 -8.705193e-05 0.00017428809 -0.00079387324 0.00035842936 -514.38544 0 Loop time of 0.625568 on 1 procs for 599 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 = -514.380194362 -514.385440838 -514.385440838 Force two-norm initial, final = 1.26254 7.18005e-07 Force max component initial, final = 1.15251 6.27555e-07 Final line search alpha, max atom move = 1 6.27555e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52205 | 0.52205 | 0.52205 | 0.0 | 83.45 Neigh | 0.035179 | 0.035179 | 0.035179 | 0.0 | 5.62 Comm | 0.017733 | 0.017733 | 0.017733 | 0.0 | 2.83 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.09 Other | | 0.04992 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 1362466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362466 -514.29597 -514.29597 339.55514 -102.31144 -142.76053 1263.7374 -514.29597 0 1362500 -514.29989 -514.29989 -17.245114 28.365959 -60.348063 -19.753239 -514.29989 0 1362600 -514.30002 -514.30002 1.3467895 4.1357402 1.8241083 -1.9194799 -514.30002 0 1362700 -514.30002 -514.30002 1.3898651 2.1322667 1.6096437 0.42768495 -514.30002 0 1362800 -514.30002 -514.30002 -0.037168404 -0.07581297 -0.010042472 -0.02564977 -514.30002 0 1362900 -514.30002 -514.30002 -0.00013080057 -0.00071215873 0.00057732531 -0.0002575683 -514.30002 0 1363000 -514.30002 -514.30002 -4.5809618e-08 2.5146999e-07 -2.4894751e-07 -1.3995134e-07 -514.30002 0 1363049 -514.30002 -514.30002 1.1072724e-07 1.1557063e-07 9.1225018e-08 1.2538608e-07 -514.30002 0 Loop time of 0.679117 on 1 procs for 583 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 = -514.295969276 -514.300024937 -514.300024937 Force two-norm initial, final = 1.07092 2.08564e-10 Force max component initial, final = 0.998947 9.91103e-11 Final line search alpha, max atom move = 1 9.91103e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56501 | 0.56501 | 0.56501 | 0.0 | 83.20 Neigh | 0.046324 | 0.046324 | 0.046324 | 0.0 | 6.82 Comm | 0.01773 | 0.01773 | 0.01773 | 0.0 | 2.61 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.08 Other | | 0.04937 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1363049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363049 -514.23761 -514.23761 260.48561 -47.990677 -118.48025 947.92777 -514.23761 0 1363100 -514.23992 -514.23992 -0.71483974 -14.770618 1.7958978 10.830201 -514.23992 0 1363200 -514.23996 -514.23996 1.4997392 0.37901235 -2.2129323 6.3331375 -514.23996 0 1363300 -514.23996 -514.23996 -0.0024302902 -0.021518634 0.0052633209 0.0089644425 -514.23996 0 1363400 -514.23996 -514.23996 -0.0065079378 -0.013926164 0.018861523 -0.024459172 -514.23996 0 1363500 -514.23996 -514.23996 2.1563487e-05 -4.3091413e-05 0.00011822765 -1.0445771e-05 -514.23996 0 1363600 -514.23996 -514.23996 -1.8167918e-08 -2.7259342e-08 -3.5295217e-08 8.0508058e-09 -514.23996 0 1363624 -514.23996 -514.23996 -5.4699265e-08 -2.977746e-08 -7.4904275e-08 -5.9416059e-08 -514.23996 0 Loop time of 0.79016 on 1 procs for 575 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 = -514.237612574 -514.239958512 -514.239958512 Force two-norm initial, final = 0.80455 9.03868e-11 Force max component initial, final = 0.749479 5.92354e-11 Final line search alpha, max atom move = 1 5.92354e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69896 | 0.69896 | 0.69896 | 0.0 | 88.46 Neigh | 0.025192 | 0.025192 | 0.025192 | 0.0 | 3.19 Comm | 0.016637 | 0.016637 | 0.016637 | 0.0 | 2.11 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.07 Other | | 0.04871 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1363624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363624 -514.20098 -514.20098 112.90792 -125.10188 -107.48856 571.31419 -514.20098 0 1363700 -514.20182 -514.20182 -21.144158 -24.089152 -26.07438 -13.26894 -514.20182 0 1363800 -514.20182 -514.20182 -0.051301711 -0.11171457 -0.093425235 0.051234674 -514.20182 0 1363900 -514.20182 -514.20182 -0.0091470957 0.079522421 -0.080172356 -0.026791352 -514.20182 0 1364000 -514.20182 -514.20182 -3.0252525e-05 4.774703e-05 -0.00011228193 -2.6222678e-05 -514.20182 0 1364042 -514.20182 -514.20182 -5.0167902e-05 -4.3528775e-05 -4.686045e-05 -6.0114481e-05 -514.20182 0 Loop time of 0.607727 on 1 procs for 418 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 = -514.200975424 -514.201821779 -514.201821779 Force two-norm initial, final = 0.498871 8.93962e-08 Force max component initial, final = 0.451786 4.75352e-08 Final line search alpha, max atom move = 1 4.75352e-08 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51776 | 0.51776 | 0.51776 | 0.0 | 85.20 Neigh | 0.028713 | 0.028713 | 0.028713 | 0.0 | 4.72 Comm | 0.012934 | 0.012934 | 0.012934 | 0.0 | 2.13 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.07 Other | | 0.04782 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 Neighbor list builds = 60 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 : 1364042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364042 -514.1824 -514.1824 48.694964 -114.21366 -59.937976 320.23653 -514.1824 0 1364100 -514.18263 -514.18263 -3.1643701 -8.1095802 -3.945186 2.5616558 -514.18263 0 1364200 -514.18263 -514.18263 0.68063575 0.16305526 0.57593811 1.3029139 -514.18263 0 1364300 -514.18263 -514.18263 0.1879615 -0.02340125 0.48919114 0.098094622 -514.18263 0 1364400 -514.18263 -514.18263 0.00075519198 0.11083707 -0.2734684 0.1648969 -514.18263 0 1364500 -514.18263 -514.18263 0.021012405 0.019090519 0.02224926 0.021697436 -514.18263 0 1364600 -514.18263 -514.18263 0.00017183062 0.00031947742 0.00045995558 -0.00026394115 -514.18263 0 1364700 -514.18263 -514.18263 5.5853562e-06 -2.9853634e-05 6.508179e-05 -1.8472088e-05 -514.18263 0 1364800 -514.18263 -514.18263 -6.6855988e-08 -4.2642456e-07 9.8025112e-08 1.2783149e-07 -514.18263 0 1364815 -514.18263 -514.18263 2.2552777e-07 3.5613502e-07 1.0442602e-07 2.1602226e-07 -514.18263 0 Loop time of 0.949835 on 1 procs for 773 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 = -514.182402042 -514.182634807 -514.182634807 Force two-norm initial, final = 0.285735 3.4159e-10 Force max component initial, final = 0.253256 2.81664e-10 Final line search alpha, max atom move = 1 2.81664e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81181 | 0.81181 | 0.81181 | 0.0 | 85.47 Neigh | 0.01067 | 0.01067 | 0.01067 | 0.0 | 1.12 Comm | 0.036731 | 0.036731 | 0.036731 | 0.0 | 3.87 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.07 Other | | 0.08973 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 1364815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364815 -514.18136 -514.18136 63.082744 25.348665 24.584267 139.3153 -514.18136 0 1364900 -514.1814 -514.1814 -0.13995578 -0.24147975 -0.040128318 -0.13825928 -514.1814 0 1365000 -514.1814 -514.1814 -0.64226462 -0.38884915 -0.81640982 -0.72153489 -514.1814 0 1365100 -514.1814 -514.1814 -0.10260505 -0.17747246 -0.033226724 -0.097115966 -514.1814 0 1365200 -514.1814 -514.1814 -0.0019157882 -0.11430916 0.016491312 0.092070482 -514.1814 0 1365300 -514.1814 -514.1814 -0.00025103788 -0.0004164525 -0.00023784592 -9.8815231e-05 -514.1814 0 1365400 -514.1814 -514.1814 1.0754227e-07 2.2089648e-06 -4.3901473e-06 2.5038093e-06 -514.1814 0 1365500 -514.1814 -514.1814 -1.7267849e-08 -1.119676e-06 -1.8219901e-07 1.2500714e-06 -514.1814 0 1365600 -514.1814 -514.1814 3.047996e-08 2.0985116e-08 7.2214558e-08 -1.7597956e-09 -514.1814 0 1365623 -514.1814 -514.1814 3.3432777e-10 1.4351414e-09 6.1463351e-10 -1.0467916e-09 -514.1814 0 Loop time of 0.846582 on 1 procs for 808 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 = -514.181357083 -514.181403521 -514.181403521 Force two-norm initial, final = 0.119322 2.59562e-12 Force max component initial, final = 0.11018 1.13504e-12 Final line search alpha, max atom move = 1 1.13504e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7448 | 0.7448 | 0.7448 | 0.0 | 87.98 Neigh | 0.0075989 | 0.0075989 | 0.0075989 | 0.0 | 0.90 Comm | 0.022455 | 0.022455 | 0.022455 | 0.0 | 2.65 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.09 Other | | 0.07081 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 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 : 1365623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365623 -514.19845 -514.19845 53.095493 146.86914 100.89153 -88.474192 -514.19845 0 1365700 -514.19858 -514.19858 0.5057768 1.1708373 0.46947781 -0.12298475 -514.19858 0 1365800 -514.19858 -514.19858 0.43819362 0.84383873 0.031899271 0.43884285 -514.19858 0 1365900 -514.19858 -514.19858 0.16012993 0.28265754 -0.091402055 0.2891343 -514.19858 0 1366000 -514.19858 -514.19858 0.007342565 0.0047405342 0.0099994962 0.0072876647 -514.19858 0 1366012 -514.19858 -514.19858 -0.0019255734 -0.0021315873 -0.0024986259 -0.0011465069 -514.19858 0 Loop time of 0.401012 on 1 procs for 389 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 = -514.198447138 -514.198580073 -514.198580073 Force two-norm initial, final = 0.172179 3.87034e-06 Force max component initial, final = 0.116158 1.97616e-06 Final line search alpha, max atom move = 1 1.97616e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3496 | 0.3496 | 0.3496 | 0.0 | 87.18 Neigh | 0.0049627 | 0.0049627 | 0.0049627 | 0.0 | 1.24 Comm | 0.010931 | 0.010931 | 0.010931 | 0.0 | 2.73 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.10 Other | | 0.03505 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1366012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366012 -514.23486 -514.23486 -54.156102 130.58263 129.96019 -423.01112 -514.23486 0 1366100 -514.23559 -514.23559 0.99156024 12.233609 -22.095275 12.836346 -514.23559 0 1366200 -514.23559 -514.23559 5.1297419 13.366188 4.7115381 -2.6885003 -514.23559 0 1366300 -514.2356 -514.2356 0.33300052 2.5827948 -6.8256854 5.2418921 -514.2356 0 1366400 -514.2356 -514.2356 0.25159109 0.26725195 0.21370205 0.27381927 -514.2356 0 1366500 -514.2356 -514.2356 0.0014378873 -0.00076768826 0.0065039414 -0.0014225913 -514.2356 0 1366600 -514.2356 -514.2356 -0.00012743929 -0.00041570553 -9.382887e-05 0.00012721653 -514.2356 0 1366700 -514.2356 -514.2356 4.7212647e-06 1.3349881e-05 -7.9238521e-07 1.6062979e-06 -514.2356 0 1366769 -514.2356 -514.2356 8.3382668e-07 8.6171413e-07 8.2713523e-07 8.1263068e-07 -514.2356 0 Loop time of 0.779789 on 1 procs for 757 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 = -514.234863414 -514.235597754 -514.235597754 Force two-norm initial, final = 0.39403 1.17076e-09 Force max component initial, final = 0.334563 6.81485e-10 Final line search alpha, max atom move = 1 6.81485e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65512 | 0.65512 | 0.65512 | 0.0 | 84.01 Neigh | 0.037893 | 0.037893 | 0.037893 | 0.0 | 4.86 Comm | 0.021903 | 0.021903 | 0.021903 | 0.0 | 2.81 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.09 Other | | 0.06401 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1366769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366769 -514.29319 -514.29319 -222.4235 40.677919 121.46028 -829.40869 -514.29319 0 1366800 -514.29527 -514.29527 -32.006705 -13.498405 -58.379546 -24.142163 -514.29527 0 1366900 -514.29539 -514.29539 28.254397 36.081209 44.447404 4.2345793 -514.29539 0 1367000 -514.29541 -514.29541 -11.161782 -7.7617727 -9.1065901 -16.616982 -514.29541 0 1367100 -514.29541 -514.29541 4.1521458 5.4563538 5.751472 1.2486118 -514.29541 0 1367200 -514.29541 -514.29541 0.30363357 -0.80149303 0.69267862 1.0197151 -514.29541 0 1367300 -514.29541 -514.29541 -0.028380097 -0.12070018 0.030405515 0.0051543718 -514.29541 0 1367380 -514.29541 -514.29541 0.00015959333 -0.0015319583 -0.0013367843 0.0033475227 -514.29541 0 Loop time of 0.917794 on 1 procs for 611 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 = -514.293192287 -514.295413847 -514.295413847 Force two-norm initial, final = 0.708171 3.88964e-06 Force max component initial, final = 0.655949 2.64748e-06 Final line search alpha, max atom move = 1 2.64748e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67931 | 0.67931 | 0.67931 | 0.0 | 74.02 Neigh | 0.12724 | 0.12724 | 0.12724 | 0.0 | 13.86 Comm | 0.029097 | 0.029097 | 0.029097 | 0.0 | 3.17 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.06 Other | | 0.08145 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19886 ave 19886 max 19886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19886 Ave neighs/atom = 171.431 Neighbor list builds = 204 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367380 -514.37687 -514.37687 -349.59585 44.956807 124.92431 -1218.6687 -514.37687 0 1367400 -514.38057 -514.38057 132.5679 72.348289 203.36112 121.9943 -514.38057 0 1367500 -514.38091 -514.38091 -19.651341 -19.99616 -6.6770708 -32.280792 -514.38091 0 1367600 -514.38093 -514.38093 6.3532328 5.44095 4.5182172 9.1005311 -514.38093 0 1367700 -514.38093 -514.38093 -3.4026248 -5.8283779 -4.9600425 0.580546 -514.38093 0 1367800 -514.38093 -514.38093 0.086054459 -0.073532075 -0.32730498 0.65900043 -514.38093 0 1367900 -514.38093 -514.38093 -0.011502515 -0.013599599 -0.083884108 0.062976164 -514.38093 0 1367946 -514.38093 -514.38093 -0.040556856 -0.021592533 -0.081537289 -0.018540744 -514.38093 0 Loop time of 0.661511 on 1 procs for 566 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 = -514.376866114 -514.380934606 -514.380934606 Force two-norm initial, final = 1.02476 6.89733e-05 Force max component initial, final = 0.96363 6.44545e-05 Final line search alpha, max atom move = 1 6.44545e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51053 | 0.51053 | 0.51053 | 0.0 | 77.18 Neigh | 0.077644 | 0.077644 | 0.077644 | 0.0 | 11.74 Comm | 0.021163 | 0.021163 | 0.021163 | 0.0 | 3.20 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.08 Other | | 0.05151 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 178 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367946 -514.48585 -514.48585 -320.42424 273.83425 184.75205 -1419.859 -514.48585 0 1368000 -514.49096 -514.49096 -11.928257 4.0566851 -22.581273 -17.260184 -514.49096 0 1368100 -514.49114 -514.49114 -3.980643 -15.735071 -6.5324535 10.325595 -514.49114 0 1368200 -514.49114 -514.49114 -1.8076704 -2.2446323 -3.9909759 0.81259712 -514.49114 0 1368300 -514.49114 -514.49114 0.71497817 0.6097871 0.57051429 0.96463311 -514.49114 0 1368400 -514.49114 -514.49114 -0.0022585126 -0.0059452225 -0.013599914 0.012769598 -514.49114 0 1368500 -514.49114 -514.49114 -2.2251286e-05 -6.9634539e-05 6.3865775e-05 -6.0985093e-05 -514.49114 0 1368600 -514.49114 -514.49114 1.1764489e-06 -9.9593672e-09 4.5249699e-07 3.086809e-06 -514.49114 0 1368619 -514.49114 -514.49114 3.8669736e-07 3.4247426e-07 4.5407477e-07 3.6354306e-07 -514.49114 0 Loop time of 0.799466 on 1 procs for 673 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 = -514.485846493 -514.491142421 -514.491142421 Force two-norm initial, final = 1.21391 7.50625e-10 Force max component initial, final = 1.12243 3.58861e-10 Final line search alpha, max atom move = 1 3.58861e-10 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66296 | 0.66296 | 0.66296 | 0.0 | 82.93 Neigh | 0.043898 | 0.043898 | 0.043898 | 0.0 | 5.49 Comm | 0.021066 | 0.021066 | 0.021066 | 0.0 | 2.64 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.08 Other | | 0.0707 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 94 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 : 1368619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368619 -514.61524 -514.61524 -210.83965 606.68836 255.1417 -1494.349 -514.61524 0 1368700 -514.62101 -514.62101 -100.16246 -137.67903 -74.412405 -88.395935 -514.62101 0 1368800 -514.62112 -514.62112 -11.605357 7.1440344 4.1294174 -46.089522 -514.62112 0 1368900 -514.62115 -514.62115 -11.138019 0.016119381 -0.5625917 -32.867584 -514.62115 0 1369000 -514.62116 -514.62116 7.4384988 11.718541 0.70456194 9.8923932 -514.62116 0 1369100 -514.62116 -514.62116 0.93404806 1.0847884 0.84379361 0.8735622 -514.62116 0 1369200 -514.62116 -514.62116 0.23918702 0.31024242 0.32952312 0.077795511 -514.62116 0 1369300 -514.62116 -514.62116 0.012635175 0.032405383 0.022023203 -0.01652306 -514.62116 0 1369378 -514.62116 -514.62116 1.27638e-05 0.00013534268 0.00014608667 -0.00024313795 -514.62116 0 Loop time of 1.01927 on 1 procs for 759 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 = -514.615239865 -514.621163305 -514.621163305 Force two-norm initial, final = 1.35258 3.65518e-07 Force max component initial, final = 1.18103 1.92204e-07 Final line search alpha, max atom move = 1 1.92204e-07 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68509 | 0.68509 | 0.68509 | 0.0 | 67.21 Neigh | 0.22631 | 0.22631 | 0.22631 | 0.0 | 22.20 Comm | 0.03691 | 0.03691 | 0.03691 | 0.0 | 3.62 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.07 Other | | 0.07012 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 492 Dangerous builds = 421 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369378 -514.75954 -514.75954 -200.68832 783.21663 254.34893 -1639.6305 -514.75954 0 1369400 -514.76603 -514.76603 311.44546 437.71952 298.80025 197.81662 -514.76603 0 1369500 -514.76678 -514.76678 -19.676929 12.936533 5.616228 -77.583547 -514.76678 0 1369600 -514.76681 -514.76681 8.7224976 12.883611 12.36589 0.91799157 -514.76681 0 1369700 -514.76682 -514.76682 5.7558574 8.094825 8.2892951 0.88345206 -514.76682 0 1369800 -514.76682 -514.76682 -1.0635528 -0.86999012 0.86181022 -3.1824786 -514.76682 0 1369900 -514.76682 -514.76682 0.083620246 0.15540463 0.042340637 0.053115473 -514.76682 0 1370000 -514.76682 -514.76682 0.015697647 0.019207823 0.021424122 0.0064609946 -514.76682 0 1370071 -514.76682 -514.76682 -0.022844398 -0.019523449 0.0014914912 -0.050501235 -514.76682 0 Loop time of 1.03778 on 1 procs for 693 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 = -514.759538243 -514.766821719 -514.766821719 Force two-norm initial, final = 1.51582 6.36085e-05 Force max component initial, final = 1.29565 3.99182e-05 Final line search alpha, max atom move = 1 3.99182e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80236 | 0.80236 | 0.80236 | 0.0 | 77.32 Neigh | 0.13287 | 0.13287 | 0.13287 | 0.0 | 12.80 Comm | 0.028764 | 0.028764 | 0.028764 | 0.0 | 2.77 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.07 Other | | 0.07296 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 Neighbor list builds = 294 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370071 -514.91548 -514.91548 -323.97085 718.09918 171.37292 -1861.3847 -514.91548 0 1370100 -514.92417 -514.92417 25.744578 -2.1391107 143.24626 -63.873416 -514.92417 0 1370200 -514.92485 -514.92485 -31.275468 -58.61593 -21.726736 -13.483737 -514.92485 0 1370300 -514.9249 -514.9249 1.1102364 -0.87114697 -4.9621254 9.1639815 -514.9249 0 1370400 -514.9249 -514.9249 -5.1591616 -4.325193 -4.1760475 -6.9762442 -514.9249 0 1370500 -514.9249 -514.9249 1.7613104 -0.78960852 2.1878023 3.8857375 -514.9249 0 1370600 -514.9249 -514.9249 -0.02997576 0.15868931 -0.045918749 -0.20269784 -514.9249 0 1370700 -514.9249 -514.9249 -0.0004395734 0.0028281547 -0.0015224638 -0.0026244111 -514.9249 0 1370800 -514.9249 -514.9249 -1.3531585e-07 -5.1949962e-06 7.4267815e-06 -2.6377329e-06 -514.9249 0 1370858 -514.9249 -514.9249 7.996719e-07 5.0489829e-07 6.5151234e-07 1.2426051e-06 -514.9249 0 Loop time of 1.48981 on 1 procs for 787 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 = -514.915481339 -514.924901017 -514.924901017 Force two-norm initial, final = 1.65753 1.20611e-09 Force max component initial, final = 1.47066 9.82049e-10 Final line search alpha, max atom move = 1 9.82049e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0986 | 1.0986 | 1.0986 | 0.0 | 73.74 Neigh | 0.20553 | 0.20553 | 0.20553 | 0.0 | 13.80 Comm | 0.059331 | 0.059331 | 0.059331 | 0.0 | 3.98 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.06 Other | | 0.1253 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 169 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370858 -515.07889 -515.07889 -493.98211 484.34091 79.682055 -2045.9693 -515.07889 0 1370900 -515.08954 -515.08954 -136.93211 -132.71517 -120.6983 -157.38286 -515.08954 0 1371000 -515.08993 -515.08993 -17.230862 -14.779751 -13.615178 -23.297656 -515.08993 0 1371100 -515.08997 -515.08997 0.7138848 4.0915587 4.2339795 -6.1838838 -515.08997 0 1371200 -515.08997 -515.08997 3.5182423 2.5099317 2.4727168 5.5720785 -515.08997 0 1371300 -515.08998 -515.08998 0.16921248 0.22779344 0.15811351 0.12173048 -515.08998 0 1371400 -515.08998 -515.08998 0.0077032867 0.012627086 0.0054492159 0.0050335585 -515.08998 0 1371500 -515.08998 -515.08998 0.00060182383 -0.0019239477 -0.0006657834 0.0043952026 -515.08998 0 1371600 -515.08998 -515.08998 -2.0656966e-05 -2.4445979e-05 -1.5547377e-05 -2.1977542e-05 -515.08998 0 1371642 -515.08998 -515.08998 -6.3946644e-07 1.606841e-06 -1.4378511e-06 -2.0873892e-06 -515.08998 0 Loop time of 1.10831 on 1 procs for 784 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 = -515.078890435 -515.089975736 -515.089975736 Force two-norm initial, final = 1.74548 2.3849e-09 Force max component initial, final = 1.61614 1.64927e-09 Final line search alpha, max atom move = 1 1.64927e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7863 | 0.7863 | 0.7863 | 0.0 | 70.95 Neigh | 0.18901 | 0.18901 | 0.18901 | 0.0 | 17.05 Comm | 0.050308 | 0.050308 | 0.050308 | 0.0 | 4.54 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.07 Other | | 0.08171 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 264 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371642 -515.24173 -515.24173 -624.41644 193.99446 28.662541 -2095.9063 -515.24173 0 1371700 -515.25292 -515.25292 -25.324865 -12.970109 8.7593777 -71.763865 -515.25292 0 1371800 -515.25316 -515.25316 25.043857 22.245537 21.884137 31.001896 -515.25316 0 1371900 -515.2532 -515.2532 -1.2248905 -5.2434162 -5.6064386 7.1751832 -515.2532 0 1372000 -515.2532 -515.2532 -13.992172 -9.043004 -10.766449 -22.167062 -515.2532 0 1372100 -515.2532 -515.2532 0.4282516 -0.85941688 0.30278271 1.841389 -515.2532 0 1372200 -515.2532 -515.2532 0.51362313 0.34116169 0.61372848 0.58597923 -515.2532 0 1372300 -515.2532 -515.2532 -0.20798346 -0.20054549 -0.27072697 -0.15267792 -515.2532 0 1372400 -515.2532 -515.2532 -0.011583625 0.11950923 -0.039019983 -0.11524012 -515.2532 0 1372482 -515.2532 -515.2532 -3.2245699e-05 -5.4725222e-05 -6.1602401e-05 1.9590525e-05 -515.2532 0 Loop time of 1.56834 on 1 procs for 840 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 = -515.241726629 -515.253201857 -515.253201857 Force two-norm initial, final = 1.74922 8.81695e-08 Force max component initial, final = 1.65511 4.86319e-08 Final line search alpha, max atom move = 1 4.86319e-08 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2159 | 1.2159 | 1.2159 | 0.0 | 77.53 Neigh | 0.16146 | 0.16146 | 0.16146 | 0.0 | 10.29 Comm | 0.064388 | 0.064388 | 0.064388 | 0.0 | 4.11 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.06 Other | | 0.1254 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 304 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372482 -515.39355 -515.39355 -719.07482 -113.31055 -8.8625269 -2035.0514 -515.39355 0 1372500 -515.40347 -515.40347 208.77402 -119.58999 406.7581 339.15393 -515.40347 0 1372600 -515.40455 -515.40455 11.330755 -2.5527056 25.802849 10.742121 -515.40455 0 1372700 -515.40457 -515.40457 -6.0621786 -1.352561 -11.551472 -5.2825024 -515.40457 0 1372800 -515.40457 -515.40457 1.7828933 0.077102854 1.6400128 3.6315643 -515.40457 0 1372900 -515.40457 -515.40457 -0.0010005019 0.0051343719 -0.019971381 0.011835504 -515.40457 0 1373000 -515.40457 -515.40457 0.00056950025 0.00030900192 0.00045912341 0.00094037544 -515.40457 0 1373008 -515.40457 -515.40457 -0.023268808 -0.022472478 -0.023859448 -0.023474497 -515.40457 0 Loop time of 0.902382 on 1 procs for 526 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.393546449 -515.404573176 -515.404573176 Force two-norm initial, final = 1.6953 3.18541e-05 Force max component initial, final = 1.60652 1.88284e-05 Final line search alpha, max atom move = 1 1.88284e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74449 | 0.74449 | 0.74449 | 0.0 | 82.50 Neigh | 0.080612 | 0.080612 | 0.080612 | 0.0 | 8.93 Comm | 0.017779 | 0.017779 | 0.017779 | 0.0 | 1.97 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.06 Other | | 0.05882 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 79 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 : 1373008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373008 -515.52437 -515.52437 -746.59013 -369.35519 -32.773469 -1837.6417 -515.52437 0 1373100 -515.53392 -515.53392 -3.3579867 -30.112851 2.2885637 17.750327 -515.53392 0 1373200 -515.53395 -515.53395 8.7933684 16.673545 0.6083152 9.0982452 -515.53395 0 1373300 -515.53395 -515.53395 0.73697505 0.47833001 -1.4979607 3.2305559 -515.53395 0 1373400 -515.53395 -515.53395 -1.3575455 -1.2820141 -2.3257412 -0.46488131 -515.53395 0 1373500 -515.53395 -515.53395 0.0031261052 0.0032012245 0.0086699056 -0.0024928145 -515.53395 0 1373600 -515.53395 -515.53395 0.0010836667 0.00042008229 -0.00042372901 0.0032546467 -515.53395 0 1373611 -515.53395 -515.53395 0.00010527814 0.00025330381 7.9261084e-06 5.4604483e-05 -515.53395 0 Loop time of 1.02088 on 1 procs for 603 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 = -515.524370967 -515.533952181 -515.533952181 Force two-norm initial, final = 1.56109 2.50314e-07 Force max component initial, final = 1.45016 1.99812e-07 Final line search alpha, max atom move = 1 1.99812e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77923 | 0.77923 | 0.77923 | 0.0 | 76.33 Neigh | 0.09228 | 0.09228 | 0.09228 | 0.0 | 9.04 Comm | 0.050898 | 0.050898 | 0.050898 | 0.0 | 4.99 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.06 Other | | 0.09773 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20138 ave 20138 max 20138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20138 Ave neighs/atom = 173.603 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 : 1373611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373611 -515.62237 -515.62237 -583.53479 -478.49367 26.63014 -1298.7408 -515.62237 0 1373700 -515.62789 -515.62789 8.3622415 -0.27751503 13.427075 11.937165 -515.62789 0 1373800 -515.62794 -515.62794 1.9397496 15.345915 -5.9854693 -3.5411964 -515.62794 0 1373900 -515.62795 -515.62795 1.0628475 -0.21875073 1.6391885 1.7681047 -515.62795 0 1374000 -515.62795 -515.62795 0.05509567 -0.050584204 -0.061578077 0.27744929 -515.62795 0 1374100 -515.62795 -515.62795 -0.014747475 -0.018307989 -0.016642713 -0.009291724 -515.62795 0 1374200 -515.62795 -515.62795 1.4953334e-06 1.0179187e-05 6.7908442e-05 -7.360163e-05 -515.62795 0 1374300 -515.62795 -515.62795 2.0160627e-06 2.8083421e-06 1.5534676e-06 1.6863783e-06 -515.62795 0 1374400 -515.62795 -515.62795 -1.6058562e-08 -9.6329388e-09 -2.0921512e-08 -1.7621236e-08 -515.62795 0 1374414 -515.62795 -515.62795 8.6731731e-09 1.7147931e-08 7.8737923e-09 9.9779545e-10 -515.62795 0 Loop time of 1.05142 on 1 procs for 803 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 = -515.622372776 -515.627947742 -515.627947742 Force two-norm initial, final = 1.15735 2.2567e-11 Force max component initial, final = 1.02452 1.35244e-11 Final line search alpha, max atom move = 1 1.35244e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86319 | 0.86319 | 0.86319 | 0.0 | 82.10 Neigh | 0.037568 | 0.037568 | 0.037568 | 0.0 | 3.57 Comm | 0.025548 | 0.025548 | 0.025548 | 0.0 | 2.43 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.07 Other | | 0.1242 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20142 ave 20142 max 20142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20142 Ave neighs/atom = 173.638 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 : 1374414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374414 -515.67004 -515.67004 -192.08701 -415.9813 181.18725 -341.46697 -515.67004 0 1374500 -515.67142 -515.67142 16.573141 25.928882 1.0830937 22.707446 -515.67142 0 1374600 -515.67145 -515.67145 -8.8858081 -5.5562567 -4.1607815 -16.940386 -515.67145 0 1374700 -515.67146 -515.67146 7.6055775 8.5595509 8.5277138 5.7294677 -515.67146 0 1374800 -515.67147 -515.67147 -0.15979101 -0.22253555 -0.147842 -0.10899548 -515.67147 0 1374900 -515.67147 -515.67147 0.080027147 0.036102512 0.33585908 -0.13188015 -515.67147 0 1375000 -515.67147 -515.67147 0.035244338 -0.02456812 0.039319197 0.090981937 -515.67147 0 1375100 -515.67147 -515.67147 0.021019101 -0.0016482022 0.021970366 0.04273514 -515.67147 0 1375200 -515.67147 -515.67147 0.091153902 0.085129072 0.092775753 0.095556883 -515.67147 0 1375263 -515.67147 -515.67147 -0.036183705 0.023305415 -0.049376019 -0.08248051 -515.67147 0 Loop time of 1.72074 on 1 procs for 849 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.670043208 -515.671468792 -515.671468792 Force two-norm initial, final = 0.492117 8.2056e-05 Force max component initial, final = 0.328061 6.50463e-05 Final line search alpha, max atom move = 1 6.50463e-05 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3412 | 1.3412 | 1.3412 | 0.0 | 77.94 Neigh | 0.17626 | 0.17626 | 0.17626 | 0.0 | 10.24 Comm | 0.080985 | 0.080985 | 0.080985 | 0.0 | 4.71 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.05 Other | | 0.1213 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20162 ave 20162 max 20162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20162 Ave neighs/atom = 173.81 Neighbor list builds = 219 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375263 -515.66063 -515.66063 207.82484 -369.11366 362.84192 629.74626 -515.66063 0 1375300 -515.662 -515.662 41.51093 82.421045 31.251201 10.860544 -515.662 0 1375400 -515.66208 -515.66208 -2.1121007 -1.0678951 2.0896606 -7.3580677 -515.66208 0 1375500 -515.66209 -515.66209 -0.052935674 0.30195412 0.030342248 -0.49110339 -515.66209 0 1375600 -515.66209 -515.66209 0.085183206 0.16523428 0.11081328 -0.02049794 -515.66209 0 1375700 -515.66209 -515.66209 0.13745138 0.17030152 0.1229008 0.11915181 -515.66209 0 1375768 -515.66209 -515.66209 0.0028075614 0.0048237395 0.0018782555 0.0017206891 -515.66209 0 Loop time of 0.694584 on 1 procs for 505 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 = -515.660626603 -515.662090605 -515.662090605 Force two-norm initial, final = 0.673155 1.13372e-05 Force max component initial, final = 0.496607 3.80508e-06 Final line search alpha, max atom move = 1 3.80508e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56736 | 0.56736 | 0.56736 | 0.0 | 81.68 Neigh | 0.059881 | 0.059881 | 0.059881 | 0.0 | 8.62 Comm | 0.017272 | 0.017272 | 0.017272 | 0.0 | 2.49 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.01 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.07 Other | | 0.04947 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 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 : 1375768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375768 -515.60874 -515.60874 401.03946 -440.26721 500.70788 1142.6777 -515.60874 0 1375800 -515.61162 -515.61162 13.587945 8.0980236 26.456839 6.2089714 -515.61162 0 1375900 -515.61179 -515.61179 -1.1461835 -2.1041343 -0.62410148 -0.71031456 -515.61179 0 1376000 -515.61179 -515.61179 -0.53430962 0.13329924 -0.35339114 -1.382837 -515.61179 0 1376100 -515.61179 -515.61179 -0.15572998 -0.47723866 0.100481 -0.090432292 -515.61179 0 1376200 -515.61179 -515.61179 -0.042502838 -0.042102368 -0.03176442 -0.053641726 -515.61179 0 1376255 -515.61179 -515.61179 0.00036936021 0.0027175401 -0.00062575945 -0.00098370004 -515.61179 0 Loop time of 0.732496 on 1 procs for 487 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 = -515.608737997 -515.611787961 -515.611787961 Force two-norm initial, final = 1.08531 3.93605e-06 Force max component initial, final = 0.90117 2.14414e-06 Final line search alpha, max atom move = 1 2.14414e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63779 | 0.63779 | 0.63779 | 0.0 | 87.07 Neigh | 0.029727 | 0.029727 | 0.029727 | 0.0 | 4.06 Comm | 0.016453 | 0.016453 | 0.016453 | 0.0 | 2.25 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.07 Other | | 0.04793 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20146 ave 20146 max 20146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20146 Ave neighs/atom = 173.672 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 : 1376255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376255 -515.53128 -515.53128 393.00589 -600.01326 566.24009 1212.7908 -515.53128 0 1376300 -515.53485 -515.53485 -13.316496 -40.401191 -6.4965292 6.9482316 -515.53485 0 1376400 -515.53492 -515.53492 0.45960488 0.11009377 -0.19979761 1.4685185 -515.53492 0 1376500 -515.53492 -515.53492 0.026254264 1.7792093 -1.6960759 -0.0043705921 -515.53492 0 1376600 -515.53492 -515.53492 0.14763066 -0.5119801 0.59867367 0.3561984 -515.53492 0 1376700 -515.53492 -515.53492 -0.013607392 -0.017259304 -0.011891317 -0.011671556 -515.53492 0 1376726 -515.53492 -515.53492 0.036769394 0.043135139 0.036342813 0.030830231 -515.53492 0 Loop time of 1.01822 on 1 procs for 471 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 = -515.531281649 -515.534921344 -515.534921344 Force two-norm initial, final = 1.20467 5.38881e-05 Force max component initial, final = 0.956618 3.40407e-05 Final line search alpha, max atom move = 1 3.40407e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77568 | 0.77568 | 0.77568 | 0.0 | 76.18 Neigh | 0.060886 | 0.060886 | 0.060886 | 0.0 | 5.98 Comm | 0.039905 | 0.039905 | 0.039905 | 0.0 | 3.92 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.01 Modify | 0.016045 | 0.016045 | 0.016045 | 0.0 | 1.58 Other | | 0.1256 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 1376726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376726 -515.43981 -515.43981 348.95774 -682.67217 560.23123 1169.3142 -515.43981 0 1376800 -515.44336 -515.44336 1.8728306 14.390077 -3.0197303 -5.7518552 -515.44336 0 1376900 -515.4434 -515.4434 -1.2019614 -2.8395897 -5.0620109 4.2957164 -515.4434 0 1377000 -515.44341 -515.44341 1.0301611 0.47500511 0.52748239 2.0879958 -515.44341 0 1377100 -515.44341 -515.44341 0.031823197 1.0625801 -0.50804917 -0.45906133 -515.44341 0 1377200 -515.44341 -515.44341 -0.015214822 0.044645197 -0.019442506 -0.070847157 -515.44341 0 1377300 -515.44341 -515.44341 -3.0017903e-05 0.00042923141 -0.00010526559 -0.00041401953 -515.44341 0 1377333 -515.44341 -515.44341 7.4435209e-05 0.00012252759 7.4937817e-05 2.5840223e-05 -515.44341 0 Loop time of 0.625858 on 1 procs for 607 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 = -515.439806573 -515.44340602 -515.44340602 Force two-norm initial, final = 1.20564 1.31714e-07 Force max component initial, final = 0.922469 9.67083e-08 Final line search alpha, max atom move = 1 9.67083e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52901 | 0.52901 | 0.52901 | 0.0 | 84.53 Neigh | 0.026331 | 0.026331 | 0.026331 | 0.0 | 4.21 Comm | 0.017777 | 0.017777 | 0.017777 | 0.0 | 2.84 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.10 Other | | 0.05199 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 1377333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377333 -515.34362 -515.34362 304.58764 -643.50837 487.2456 1070.0257 -515.34362 0 1377400 -515.34683 -515.34683 -11.973056 -14.132128 -5.828643 -15.958396 -515.34683 0 1377500 -515.34684 -515.34684 -1.4463828 -1.2842034 -1.8272497 -1.2276954 -515.34684 0 1377600 -515.34684 -515.34684 -0.4163324 -0.26764265 -0.31583118 -0.66552336 -515.34684 0 1377700 -515.34684 -515.34684 -1.4256032 -0.15375488 -1.7491416 -2.3739132 -515.34684 0 1377794 -515.34684 -515.34684 -0.033466313 -0.15058338 -0.15768432 0.20786876 -515.34684 0 Loop time of 0.459098 on 1 procs for 461 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 = -515.343620416 -515.3468443 -515.3468443 Force two-norm initial, final = 1.10859 0.000240133 Force max component initial, final = 0.844256 0.000163993 Final line search alpha, max atom move = 1 0.000163993 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38838 | 0.38838 | 0.38838 | 0.0 | 84.60 Neigh | 0.019493 | 0.019493 | 0.019493 | 0.0 | 4.25 Comm | 0.013149 | 0.013149 | 0.013149 | 0.0 | 2.86 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.09 Other | | 0.03759 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 1377794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377794 -515.25091 -515.25091 332.84967 -439.01853 403.05783 1034.5097 -515.25091 0 1377800 -515.25327 -515.25327 6.9932834 -35.71696 61.256256 -4.559445 -515.25327 0 1377900 -515.25382 -515.25382 0.11941545 -4.5628721 3.7055878 1.2155307 -515.25382 0 1378000 -515.25382 -515.25382 0.34331284 0.25038834 1.4305553 -0.6510051 -515.25382 0 1378100 -515.25382 -515.25382 -0.15467645 0.1165375 -0.41406905 -0.16649779 -515.25382 0 1378200 -515.25382 -515.25382 -0.00040269181 0.00043703726 -0.00017231747 -0.0014727952 -515.25382 0 1378300 -515.25382 -515.25382 -2.4357008e-05 -2.8946812e-05 -2.6879153e-05 -1.7245058e-05 -515.25382 0 1378304 -515.25382 -515.25382 -4.7561307e-05 -3.3113893e-05 -6.143393e-05 -4.8136099e-05 -515.25382 0 Loop time of 0.52989 on 1 procs for 510 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 = -515.250911405 -515.253816219 -515.253816219 Force two-norm initial, final = 0.993895 6.75825e-08 Force max component initial, final = 0.816331 4.84779e-08 Final line search alpha, max atom move = 1 4.84779e-08 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44476 | 0.44476 | 0.44476 | 0.0 | 83.93 Neigh | 0.025559 | 0.025559 | 0.025559 | 0.0 | 4.82 Comm | 0.01529 | 0.01529 | 0.01529 | 0.0 | 2.89 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.03 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.08 Other | | 0.04367 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20310 ave 20310 max 20310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20310 Ave neighs/atom = 175.086 Neighbor list builds = 58 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 : 1378304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378304 -515.35183 -515.35183 -296.47436 -3.8955722 237.48666 -1123.0142 -515.35183 0 1378400 -515.35531 -515.35531 21.370175 19.743594 18.077526 26.289406 -515.35531 0 1378500 -515.35535 -515.35535 9.0992109 -0.37579673 1.8897286 25.783701 -515.35535 0 1378600 -515.35536 -515.35536 1.9894542 -0.78258769 -0.10205107 6.8530013 -515.35536 0 1378700 -515.35536 -515.35536 -1.7498647 -6.0743767 1.5050439 -0.68026117 -515.35536 0 1378800 -515.35536 -515.35536 -0.045506397 -0.070528167 -0.081689684 0.01569866 -515.35536 0 1378900 -515.35536 -515.35536 -0.00030682836 -0.00058500497 0.0029946377 -0.0033301179 -515.35536 0 1379000 -515.35536 -515.35536 -4.7507301e-05 -2.0735294e-05 -0.00031774334 0.00019595673 -515.35536 0 1379100 -515.35536 -515.35536 -1.6752083e-06 -1.6394004e-06 -1.7269804e-06 -1.6592439e-06 -515.35536 0 1379155 -515.35536 -515.35536 8.2018742e-08 9.5166095e-08 7.9577065e-08 7.1313066e-08 -515.35536 0 Loop time of 1.16159 on 1 procs for 851 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 = -515.351826763 -515.35535836 -515.35535836 Force two-norm initial, final = 0.964384 1.13099e-10 Force max component initial, final = 0.886297 7.51006e-11 Final line search alpha, max atom move = 1 7.51006e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87886 | 0.87886 | 0.87886 | 0.0 | 75.66 Neigh | 0.15407 | 0.15407 | 0.15407 | 0.0 | 13.26 Comm | 0.049732 | 0.049732 | 0.049732 | 0.0 | 4.28 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.07 Other | | 0.07793 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20318 ave 20318 max 20318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20318 Ave neighs/atom = 175.155 Neighbor list builds = 288 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379155 -515.27079 -515.27079 432.74305 -80.708486 388.48764 990.44999 -515.27079 0 1379200 -515.27323 -515.27323 -76.787974 -201.96708 22.852096 -51.248943 -515.27323 0 1379300 -515.27328 -515.27328 -0.69694479 -0.53999884 -0.3484464 -1.2023891 -515.27328 0 1379400 -515.27329 -515.27329 -1.4130264 -3.017413 -1.4982522 0.27658595 -515.27329 0 1379500 -515.27329 -515.27329 -0.0025183276 -0.022128436 0.0090790933 0.0054943598 -515.27329 0 1379600 -515.27329 -515.27329 -4.6324522e-08 -5.2953876e-07 -7.963439e-07 1.1869091e-06 -515.27329 0 1379641 -515.27329 -515.27329 3.7917761e-08 2.5423691e-08 3.4285886e-08 5.4043705e-08 -515.27329 0 Loop time of 0.486464 on 1 procs for 486 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 = -515.270793149 -515.27328531 -515.27328531 Force two-norm initial, final = 0.889015 7.51709e-11 Force max component initial, final = 0.781575 4.26472e-11 Final line search alpha, max atom move = 1 4.26472e-11 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41297 | 0.41297 | 0.41297 | 0.0 | 84.89 Neigh | 0.017338 | 0.017338 | 0.017338 | 0.0 | 3.56 Comm | 0.014143 | 0.014143 | 0.014143 | 0.0 | 2.91 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.09 Other | | 0.04146 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20314 ave 20314 max 20314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20314 Ave neighs/atom = 175.121 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 : 1379641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379641 -515.20454 -515.20454 501.6338 218.37788 296.76271 989.7608 -515.20454 0 1379700 -515.20664 -515.20664 -13.206558 10.085529 -4.8386792 -44.866523 -515.20664 0 1379800 -515.20666 -515.20666 0.92579697 0.9960398 0.021975864 1.7593752 -515.20666 0 1379900 -515.20666 -515.20666 0.45527208 0.15638323 0.60854995 0.60088305 -515.20666 0 1380000 -515.20666 -515.20666 0.45653523 -0.19508551 -2.5412526 4.1059438 -515.20666 0 1380100 -515.20666 -515.20666 0.0016893268 0.0055326458 0.003323159 -0.0037878245 -515.20666 0 1380200 -515.20666 -515.20666 2.7805567e-05 8.7159685e-05 9.3904897e-06 -1.3133475e-05 -515.20666 0 1380300 -515.20666 -515.20666 1.3061464e-06 2.8619363e-06 -2.3617689e-06 3.4182717e-06 -515.20666 0 1380400 -515.20666 -515.20666 1.1966058e-07 1.5239387e-07 1.0046704e-07 1.0612085e-07 -515.20666 0 1380460 -515.20666 -515.20666 3.1178341e-09 -4.0648547e-11 4.9973608e-10 8.8944147e-09 -515.20666 0 Loop time of 0.846422 on 1 procs for 819 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 = -515.204537961 -515.206663109 -515.206663109 Force two-norm initial, final = 0.869783 8.9804e-12 Force max component initial, final = 0.781188 7.02054e-12 Final line search alpha, max atom move = 1 7.02054e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70875 | 0.70875 | 0.70875 | 0.0 | 83.73 Neigh | 0.026104 | 0.026104 | 0.026104 | 0.0 | 3.08 Comm | 0.02419 | 0.02419 | 0.02419 | 0.0 | 2.86 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.09 Other | | 0.08644 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20286 ave 20286 max 20286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20286 Ave neighs/atom = 174.879 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 : 1380460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380460 -515.16007 -515.16007 459.08552 323.82552 195.75475 857.6763 -515.16007 0 1380500 -515.16143 -515.16143 2.6143732 8.8669705 -5.414306 4.3904551 -515.16143 0 1380600 -515.16146 -515.16146 -1.1631238 0.39559691 -1.7583665 -2.1266018 -515.16146 0 1380700 -515.16146 -515.16146 0.083454156 -0.23045364 -0.70898876 1.1898049 -515.16146 0 1380800 -515.16146 -515.16146 -0.028987928 0.14919096 -0.063698338 -0.17245641 -515.16146 0 1380900 -515.16146 -515.16146 0.0015502425 -0.040533277 0.023573774 0.02161023 -515.16146 0 1381000 -515.16146 -515.16146 -0.014474119 -0.0082178194 -0.026137785 -0.009066753 -515.16146 0 1381033 -515.16146 -515.16146 -0.00034579088 -0.00067136928 -0.00023418389 -0.00013181947 -515.16146 0 Loop time of 0.676977 on 1 procs for 573 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 = -515.160067027 -515.161464604 -515.161464604 Force two-norm initial, final = 0.763457 6.23524e-07 Force max component initial, final = 0.677106 5.30082e-07 Final line search alpha, max atom move = 1 5.30082e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56587 | 0.56587 | 0.56587 | 0.0 | 83.59 Neigh | 0.027013 | 0.027013 | 0.027013 | 0.0 | 3.99 Comm | 0.017283 | 0.017283 | 0.017283 | 0.0 | 2.55 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.08 Other | | 0.06612 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 1381033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381033 -515.14281 -515.14281 269.90423 199.51948 68.324335 541.86888 -515.14281 0 1381100 -515.14337 -515.14337 56.470795 64.262829 37.910857 67.2387 -515.14337 0 1381200 -515.14338 -515.14338 -0.99732956 0.895015 2.2435091 -6.1305128 -515.14338 0 1381300 -515.14338 -515.14338 -0.039310462 -0.49732889 -0.40103456 0.78043206 -515.14338 0 1381400 -515.14338 -515.14338 0.56039285 0.5938714 0.38172739 0.70557978 -515.14338 0 1381500 -515.14338 -515.14338 0.0033766789 0.0035655695 0.0023511349 0.0042133323 -515.14338 0 1381547 -515.14338 -515.14338 -3.3117754e-05 -3.5925937e-05 0.00010368558 -0.00016711291 -515.14338 0 Loop time of 0.546794 on 1 procs for 514 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 = -515.14281498 -515.143382749 -515.143382749 Force two-norm initial, final = 0.471349 3.12292e-07 Force max component initial, final = 0.427889 1.31965e-07 Final line search alpha, max atom move = 1 1.31965e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45895 | 0.45895 | 0.45895 | 0.0 | 83.93 Neigh | 0.023259 | 0.023259 | 0.023259 | 0.0 | 4.25 Comm | 0.016252 | 0.016252 | 0.016252 | 0.0 | 2.97 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.09 Other | | 0.04773 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 1381547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381547 -515.15343 -515.15343 -20.518629 -64.137791 -78.356715 80.938618 -515.15343 0 1381600 -515.15368 -515.15368 7.6917806 14.573534 -1.9033132 10.405121 -515.15368 0 1381700 -515.15369 -515.15369 3.6052837 5.1489326 2.0445503 3.6223684 -515.15369 0 1381800 -515.15369 -515.15369 -0.46101895 0.3938414 -0.051175507 -1.7257227 -515.15369 0 1381900 -515.15369 -515.15369 0.088945531 -3.1561185 0.85439739 2.5685577 -515.15369 0 1382000 -515.15369 -515.15369 0.0012906046 -0.016922417 -0.0092293395 0.03002357 -515.15369 0 1382100 -515.15369 -515.15369 0.00027797059 0.003384184 0.0021787751 -0.0047290473 -515.15369 0 1382184 -515.15369 -515.15369 3.9311629e-05 0.00015477089 -6.2657437e-05 2.582143e-05 -515.15369 0 Loop time of 0.620963 on 1 procs for 637 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 = -515.153429962 -515.153693644 -515.153693644 Force two-norm initial, final = 0.135003 1.35132e-07 Force max component initial, final = 0.0639227 1.22235e-07 Final line search alpha, max atom move = 1 1.22235e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5221 | 0.5221 | 0.5221 | 0.0 | 84.08 Neigh | 0.028861 | 0.028861 | 0.028861 | 0.0 | 4.65 Comm | 0.018262 | 0.018262 | 0.018262 | 0.0 | 2.94 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.09 Other | | 0.05104 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 1382184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382184 -515.18636 -515.18636 -269.68087 -272.45913 -200.26785 -336.31563 -515.18636 0 1382200 -515.18702 -515.18702 49.091774 72.665192 17.977391 56.632738 -515.18702 0 1382300 -515.18708 -515.18708 -0.63493061 -0.28001725 2.5870652 -4.2118397 -515.18708 0 1382400 -515.18708 -515.18708 -3.6613391 -1.3594373 -8.1195805 -1.5049995 -515.18708 0 1382500 -515.18708 -515.18708 -2.7441293 -0.40483756 -1.2847284 -6.5428219 -515.18708 0 1382600 -515.18708 -515.18708 -0.18678513 -0.13984237 -0.056097848 -0.36441516 -515.18708 0 1382700 -515.18708 -515.18708 -0.050322267 -0.0035890318 -0.035573458 -0.11180431 -515.18708 0 1382800 -515.18708 -515.18708 -2.786364e-05 -0.00040170758 0.00039109362 -7.2976962e-05 -515.18708 0 1382848 -515.18708 -515.18708 -0.00013529632 0.0013305661 0.00053940544 -0.0022758605 -515.18708 0 Loop time of 0.725423 on 1 procs for 664 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 = -515.186359723 -515.1870849 -515.1870849 Force two-norm initial, final = 0.408127 2.1492e-06 Force max component initial, final = 0.265608 1.79719e-06 Final line search alpha, max atom move = 1 1.79719e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61286 | 0.61286 | 0.61286 | 0.0 | 84.48 Neigh | 0.0303 | 0.0303 | 0.0303 | 0.0 | 4.18 Comm | 0.020742 | 0.020742 | 0.020742 | 0.0 | 2.86 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.09 Other | | 0.06074 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20278 ave 20278 max 20278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20278 Ave neighs/atom = 174.81 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 : 1382848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382848 -515.23539 -515.23539 -384.19133 -262.64087 -293.59028 -596.34284 -515.23539 0 1382900 -515.23679 -515.23679 1.1622002 -0.041720345 -1.3216243 4.8499453 -515.23679 0 1383000 -515.23681 -515.23681 4.1998177 4.4044115 5.9288957 2.2661458 -515.23681 0 1383100 -515.23681 -515.23681 1.3618619 0.75259976 0.35055021 2.9824357 -515.23681 0 1383200 -515.23681 -515.23681 0.23501562 0.49372748 0.46954445 -0.25822507 -515.23681 0 1383300 -515.23681 -515.23681 0.0022659345 0.0012566788 0.0011559711 0.0043851535 -515.23681 0 1383400 -515.23681 -515.23681 -7.2666855e-05 -4.7151013e-06 -0.00013172719 -8.1558274e-05 -515.23681 0 1383500 -515.23681 -515.23681 9.0884512e-06 1.1382114e-05 6.1252673e-06 9.7579722e-06 -515.23681 0 1383541 -515.23681 -515.23681 -6.5777549e-08 -6.0402439e-08 -6.8511008e-08 -6.8419202e-08 -515.23681 0 Loop time of 0.693986 on 1 procs for 693 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 = -515.235386961 -515.236809272 -515.236809272 Force two-norm initial, final = 0.604155 1.22239e-10 Force max component initial, final = 0.470901 5.40901e-11 Final line search alpha, max atom move = 1 5.40901e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59336 | 0.59336 | 0.59336 | 0.0 | 85.50 Neigh | 0.020623 | 0.020623 | 0.020623 | 0.0 | 2.97 Comm | 0.01988 | 0.01988 | 0.01988 | 0.0 | 2.86 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.09 Other | | 0.05933 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 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 : 1383541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383541 -515.29644 -515.29644 -401.51312 -68.47971 -375.38211 -760.67754 -515.29644 0 1383600 -515.29846 -515.29846 12.393937 21.732394 -7.1038125 22.553229 -515.29846 0 1383700 -515.29849 -515.29849 0.25227468 -0.83250543 0.49107815 1.0982513 -515.29849 0 1383800 -515.29849 -515.29849 -0.061490506 -0.16579446 0.092747334 -0.11142439 -515.29849 0 1383900 -515.29849 -515.29849 -0.00159183 -0.0016288485 -0.0015155578 -0.0016310836 -515.29849 0 1383902 -515.29849 -515.29849 0.00018299562 0.0046620743 0.0034782735 -0.007591361 -515.29849 0 Loop time of 0.390785 on 1 procs for 361 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 = -515.296443396 -515.298488989 -515.298488989 Force two-norm initial, final = 0.718223 7.5809e-06 Force max component initial, final = 0.60055 5.99293e-06 Final line search alpha, max atom move = 1 5.99293e-06 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32297 | 0.32297 | 0.32297 | 0.0 | 82.65 Neigh | 0.022609 | 0.022609 | 0.022609 | 0.0 | 5.79 Comm | 0.01185 | 0.01185 | 0.01185 | 0.0 | 3.03 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.09 Other | | 0.03292 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 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 : 1383902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383902 -515.366 -515.366 -374.22001 204.01644 -448.51945 -878.15701 -515.366 0 1384000 -515.36855 -515.36855 4.9407123 16.148334 2.0360832 -3.3622805 -515.36855 0 1384100 -515.36855 -515.36855 2.1953879 1.7957076 2.6296552 2.1608008 -515.36855 0 1384200 -515.36855 -515.36855 -0.94508411 -0.086321618 -1.3313086 -1.4176221 -515.36855 0 1384300 -515.36855 -515.36855 -0.094960691 -0.035667567 0.11051478 -0.35972928 -515.36855 0 1384400 -515.36855 -515.36855 -0.033972857 -0.085721482 -0.053073502 0.036876411 -515.36855 0 1384500 -515.36855 -515.36855 -0.010165366 -0.043385508 0.018796914 -0.0059075044 -515.36855 0 1384600 -515.36855 -515.36855 -0.051195897 -0.12100599 -0.1188753 0.086293593 -515.36855 0 1384668 -515.36855 -515.36855 0.00016759975 -0.0058330855 -0.0015616765 0.0078975613 -515.36855 0 Loop time of 0.784417 on 1 procs for 766 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 = -515.36600046 -515.368551368 -515.368551368 Force two-norm initial, final = 0.841234 1.08645e-05 Force max component initial, final = 0.693156 6.23376e-06 Final line search alpha, max atom move = 1 6.23376e-06 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66689 | 0.66689 | 0.66689 | 0.0 | 85.02 Neigh | 0.02631 | 0.02631 | 0.02631 | 0.0 | 3.35 Comm | 0.022704 | 0.022704 | 0.022704 | 0.0 | 2.89 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.09 Other | | 0.06768 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 1384668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384668 -515.43942 -515.43942 -334.75945 454.0329 -517.39351 -940.91774 -515.43942 0 1384700 -515.44219 -515.44219 -2.2295595 -23.804885 -29.264853 46.381059 -515.44219 0 1384800 -515.44231 -515.44231 -6.3512298 -4.2602397 -5.803433 -8.9900167 -515.44231 0 1384900 -515.44231 -515.44231 3.3398423 3.0320852 4.6494549 2.3379869 -515.44231 0 1385000 -515.44231 -515.44231 0.043795129 -0.2863697 2.0809613 -1.6632062 -515.44231 0 1385100 -515.44231 -515.44231 -0.0038045698 -0.0011662594 0.0091555591 -0.019403009 -515.44231 0 1385200 -515.44231 -515.44231 9.3374698e-05 -4.8579887e-05 0.00041313394 -8.4429963e-05 -515.44231 0 1385258 -515.44231 -515.44231 6.9491972e-05 6.0188873e-05 9.4541552e-05 5.3745491e-05 -515.44231 0 Loop time of 0.631443 on 1 procs for 590 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 = -515.439424669 -515.442314109 -515.442314109 Force two-norm initial, final = 0.962304 1.03893e-07 Force max component initial, final = 0.74255 7.46098e-08 Final line search alpha, max atom move = 1 7.46098e-08 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51371 | 0.51371 | 0.51371 | 0.0 | 81.36 Neigh | 0.045033 | 0.045033 | 0.045033 | 0.0 | 7.13 Comm | 0.019493 | 0.019493 | 0.019493 | 0.0 | 3.09 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.09 Other | | 0.05256 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 1385258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385258 -515.51033 -515.51033 -327.1531 567.3462 -579.8118 -968.9937 -515.51033 0 1385300 -515.51331 -515.51331 15.722759 -4.3109588 17.977377 33.501858 -515.51331 0 1385400 -515.5134 -515.5134 0.86579233 0.07403115 0.84672558 1.6766203 -515.5134 0 1385500 -515.5134 -515.5134 0.062076345 0.082851344 0.038404236 0.064973454 -515.5134 0 1385569 -515.5134 -515.5134 -0.0014194836 0.0011773672 0.0053636439 -0.010799462 -515.5134 0 Loop time of 0.451805 on 1 procs for 311 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 = -515.51032641 -515.51340295 -515.51340295 Force two-norm initial, final = 1.03539 1.30751e-05 Force max component initial, final = 0.764565 8.52181e-06 Final line search alpha, max atom move = 1 8.52181e-06 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33611 | 0.33611 | 0.33611 | 0.0 | 74.39 Neigh | 0.056703 | 0.056703 | 0.056703 | 0.0 | 12.55 Comm | 0.011326 | 0.011326 | 0.011326 | 0.0 | 2.51 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.07 Other | | 0.04727 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20058 ave 20058 max 20058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20058 Ave neighs/atom = 172.914 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 : 1385569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385569 -515.56988 -515.56988 -336.11326 519.62197 -593.20013 -934.76162 -515.56988 0 1385600 -515.57263 -515.57263 -131.20225 -53.959217 -198.57176 -141.07579 -515.57263 0 1385700 -515.57277 -515.57277 -16.404618 -15.297596 -17.222956 -16.693301 -515.57277 0 1385800 -515.57278 -515.57278 5.760133 6.1513172 6.2835676 4.8455141 -515.57278 0 1385900 -515.57279 -515.57279 -1.7970524 -0.86394619 -1.9876004 -2.5396107 -515.57279 0 1386000 -515.57279 -515.57279 -0.35559939 -0.19993715 -0.59205411 -0.27480693 -515.57279 0 1386100 -515.57279 -515.57279 0.073847603 0.079458474 0.12517928 0.016905055 -515.57279 0 1386200 -515.57279 -515.57279 -0.020438171 -0.024260727 -0.016936284 -0.020117503 -515.57279 0 1386300 -515.57279 -515.57279 -0.0025192191 -0.0018854802 -0.008998839 0.0033266618 -515.57279 0 1386400 -515.57279 -515.57279 -8.4420303e-07 -7.3433303e-07 -9.482627e-07 -8.5001335e-07 -515.57279 0 1386475 -515.57279 -515.57279 2.0355731e-10 1.0027197e-08 1.7033641e-08 -2.6450166e-08 -515.57279 0 Loop time of 1.01093 on 1 procs for 906 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 = -515.569879184 -515.572785818 -515.572785818 Force two-norm initial, final = 0.999816 3.12245e-11 Force max component initial, final = 0.737415 2.08677e-11 Final line search alpha, max atom move = 1 2.08677e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80984 | 0.80984 | 0.80984 | 0.0 | 80.11 Neigh | 0.079117 | 0.079117 | 0.079117 | 0.0 | 7.83 Comm | 0.030674 | 0.030674 | 0.030674 | 0.0 | 3.03 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.09 Other | | 0.09021 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 Neighbor list builds = 158 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386475 -515.60644 -515.60644 -282.71173 450.03839 -524.55943 -773.61415 -515.60644 0 1386500 -515.60832 -515.60832 -65.315171 -1.833576 -87.925728 -106.18621 -515.60832 0 1386600 -515.6085 -515.6085 1.4416242 1.4444259 0.65790927 2.2225373 -515.6085 0 1386700 -515.6085 -515.6085 -1.3293328 -3.1764469 -0.34122238 -0.47032916 -515.6085 0 1386800 -515.6085 -515.6085 -0.4115503 -1.0222192 0.34048175 -0.55291341 -515.6085 0 1386900 -515.6085 -515.6085 0.011704459 0.041466967 0.042846837 -0.049200427 -515.6085 0 1387000 -515.6085 -515.6085 0.028955554 -0.033850367 -0.045175072 0.1658921 -515.6085 0 1387100 -515.6085 -515.6085 -0.00074732259 -0.00056456313 -0.00085231524 -0.0008250894 -515.6085 0 1387200 -515.6085 -515.6085 -1.8716544e-06 -3.0361944e-05 2.7299233e-05 -2.5522527e-06 -515.6085 0 1387265 -515.6085 -515.6085 3.2231402e-08 -1.8628153e-08 1.8780698e-08 9.6541662e-08 -515.6085 0 Loop time of 0.796186 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 = -515.606439926 -515.608501316 -515.608501316 Force two-norm initial, final = 0.84596 8.97063e-11 Force max component initial, final = 0.610166 7.61503e-11 Final line search alpha, max atom move = 1 7.61503e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67412 | 0.67412 | 0.67412 | 0.0 | 84.67 Neigh | 0.032056 | 0.032056 | 0.032056 | 0.0 | 4.03 Comm | 0.02301 | 0.02301 | 0.02301 | 0.0 | 2.89 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.09 Other | | 0.06612 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20054 ave 20054 max 20054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20054 Ave neighs/atom = 172.879 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 : 1387265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387265 -515.60474 -515.60474 7.9505097 538.65179 -386.18812 -128.61214 -515.60474 0 1387300 -515.6057 -515.6057 5.0532549 -11.690207 20.402642 6.4473302 -515.6057 0 1387400 -515.60576 -515.60576 23.379122 31.670607 10.18898 28.277779 -515.60576 0 1387500 -515.60577 -515.60577 -4.9682107 6.3515273 5.1327728 -26.388932 -515.60577 0 1387600 -515.60578 -515.60578 3.598509 1.0611415 1.4495159 8.2848696 -515.60578 0 1387700 -515.60579 -515.60579 0.97974329 1.5373164 2.1903656 -0.78845218 -515.60579 0 1387800 -515.60579 -515.60579 0.022378712 -1.3702183 -0.87503129 2.3123857 -515.60579 0 1387900 -515.60579 -515.60579 -0.08735169 0.12919428 0.060621168 -0.45187052 -515.60579 0 1388000 -515.60579 -515.60579 0.0068504518 -0.013956693 -0.0063167716 0.04082482 -515.60579 0 1388100 -515.60579 -515.60579 0.1214865 0.08482429 0.10646411 0.1731711 -515.60579 0 1388200 -515.60579 -515.60579 2.2632333e-05 -9.768278e-05 -9.1117634e-05 0.00025669741 -515.60579 0 1388300 -515.60579 -515.60579 -5.7580789e-05 1.0223324e-05 1.4464554e-05 -0.00019743025 -515.60579 0 1388400 -515.60579 -515.60579 8.4059293e-09 2.0286357e-10 1.9858003e-08 5.1569214e-09 -515.60579 0 1388462 -515.60579 -515.60579 -6.1599121e-09 -7.4062654e-10 -2.3413293e-09 -1.5397781e-08 -515.60579 0 Loop time of 1.33958 on 1 procs for 1197 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 = -515.604740341 -515.605789473 -515.605789473 Force two-norm initial, final = 0.554267 1.35325e-11 Force max component initial, final = 0.424776 1.21432e-11 Final line search alpha, max atom move = 1 1.21432e-11 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0783 | 1.0783 | 1.0783 | 0.0 | 80.50 Neigh | 0.10925 | 0.10925 | 0.10925 | 0.0 | 8.16 Comm | 0.042134 | 0.042134 | 0.042134 | 0.0 | 3.15 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.02 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.08 Other | | 0.1085 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 Neighbor list builds = 222 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388462 -515.55251 -515.55251 457.30534 694.06138 -226.87426 904.72891 -515.55251 0 1388500 -515.55567 -515.55567 15.949719 115.62531 -12.944357 -54.831799 -515.55567 0 1388600 -515.55578 -515.55578 -11.106953 -17.552 -11.463444 -4.3054161 -515.55578 0 1388700 -515.5558 -515.5558 0.65806303 -0.094956178 -0.71265923 2.7818045 -515.5558 0 1388800 -515.55581 -515.55581 0.15251365 0.016648176 0.26888449 0.1720083 -515.55581 0 1388900 -515.55581 -515.55581 -0.00052969254 -0.0046823222 -0.003242288 0.0063355326 -515.55581 0 1389000 -515.55581 -515.55581 0.00034995498 0.00045860966 7.0987862e-05 0.0005202674 -515.55581 0 1389100 -515.55581 -515.55581 -6.8280755e-06 -3.3571541e-06 -5.9745726e-06 -1.11525e-05 -515.55581 0 1389200 -515.55581 -515.55581 3.523594e-07 3.3930165e-07 3.4397178e-07 3.7380477e-07 -515.55581 0 1389215 -515.55581 -515.55581 -3.3549348e-07 -4.8615618e-07 -6.3912747e-07 1.1880321e-07 -515.55581 0 Loop time of 0.808809 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 = -515.552509456 -515.55580565 -515.55580565 Force two-norm initial, final = 0.96365 9.22358e-10 Force max component initial, final = 0.713456 5.04212e-10 Final line search alpha, max atom move = 1 5.04212e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66842 | 0.66842 | 0.66842 | 0.0 | 82.64 Neigh | 0.049356 | 0.049356 | 0.049356 | 0.0 | 6.10 Comm | 0.023875 | 0.023875 | 0.023875 | 0.0 | 2.95 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.08 Other | | 0.06633 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 1389215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389215 -515.45668 -515.45668 760.40364 701.59475 -111.1506 1690.7668 -515.45668 0 1389300 -515.46466 -515.46466 -37.266215 -22.867215 -35.0249 -53.906531 -515.46466 0 1389400 -515.46472 -515.46472 -4.4179768 -3.0949373 -3.4483877 -6.7106052 -515.46472 0 1389500 -515.46472 -515.46472 0.5665842 0.10576407 1.0478744 0.54611413 -515.46472 0 1389600 -515.46473 -515.46473 -0.21288495 -0.3313268 -0.14515101 -0.16217704 -515.46473 0 1389630 -515.46473 -515.46473 -1.5184092e-05 0.0075470216 -0.009495352 0.0019027781 -515.46473 0 Loop time of 0.507318 on 1 procs for 415 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 = -515.456681067 -515.464725376 -515.464725376 Force two-norm initial, final = 1.52515 2.60576e-05 Force max component initial, final = 1.33363 7.49337e-06 Final line search alpha, max atom move = 1 7.49337e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37156 | 0.37156 | 0.37156 | 0.0 | 73.24 Neigh | 0.080743 | 0.080743 | 0.080743 | 0.0 | 15.92 Comm | 0.017201 | 0.017201 | 0.017201 | 0.0 | 3.39 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.08 Other | | 0.03735 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20058 ave 20058 max 20058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20058 Ave neighs/atom = 172.914 Neighbor list builds = 165 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389630 -515.33308 -515.33308 819.53083 510.70505 -82.061369 2029.9488 -515.33308 0 1389700 -515.34387 -515.34387 -25.329154 -38.284934 -4.3485198 -33.354008 -515.34387 0 1389800 -515.34392 -515.34392 -4.9825345 -1.0068779 0.48229617 -14.423022 -515.34392 0 1389900 -515.34392 -515.34392 3.7078298 5.8815497 5.5029319 -0.26099215 -515.34392 0 1390000 -515.34392 -515.34392 -3.8778583 -1.7214343 -2.7072103 -7.2049303 -515.34392 0 1390100 -515.34392 -515.34392 0.43431177 0.51788919 0.27652603 0.50852008 -515.34392 0 1390200 -515.34392 -515.34392 0.13700839 -0.078589532 0.20617054 0.28344415 -515.34392 0 1390300 -515.34392 -515.34392 0.012856088 -0.0129692 0.003941279 0.047596184 -515.34392 0 1390400 -515.34392 -515.34392 -0.00064513386 -0.0016950964 0.0062531321 -0.0064934373 -515.34392 0 1390500 -515.34392 -515.34392 -1.059988e-06 3.1453855e-07 -2.73549e-06 -7.5901247e-07 -515.34392 0 1390600 -515.34392 -515.34392 4.0213129e-07 2.5057471e-07 4.3448131e-07 5.2133784e-07 -515.34392 0 1390665 -515.34392 -515.34392 -3.5990782e-09 1.5394314e-08 -9.0794853e-09 -1.7112063e-08 -515.34392 0 Loop time of 1.10962 on 1 procs for 1035 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 = -515.33307918 -515.343921746 -515.343921746 Force two-norm initial, final = 1.75245 2.01221e-11 Force max component initial, final = 1.60177 1.35017e-11 Final line search alpha, max atom move = 1 1.35017e-11 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.916 | 0.916 | 0.916 | 0.0 | 82.55 Neigh | 0.066473 | 0.066473 | 0.066473 | 0.0 | 5.99 Comm | 0.033049 | 0.033049 | 0.033049 | 0.0 | 2.98 Output | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.07 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.09 Other | | 0.09237 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20282 ave 20282 max 20282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20282 Ave neighs/atom = 174.845 Neighbor list builds = 138 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 : 1390665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390665 -515.18904 -515.18904 701.02796 140.13548 -106.51141 2069.4598 -515.18904 0 1390700 -515.19979 -515.19979 -56.28364 -81.371127 97.521847 -185.00164 -515.19979 0 1390800 -515.20013 -515.20013 0.84739626 0.74751322 0.54041384 1.2542617 -515.20013 0 1390900 -515.20013 -515.20013 0.25544048 0.40726025 -0.26866435 0.62772554 -515.20013 0 1391000 -515.20013 -515.20013 0.058911663 0.30434092 0.054655868 -0.1822618 -515.20013 0 1391069 -515.20013 -515.20013 0.039858552 0.065774135 0.032174254 0.021627268 -515.20013 0 Loop time of 0.432177 on 1 procs for 404 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 = -515.18903515 -515.20012714 -515.20012714 Force two-norm initial, final = 1.74808 8.37736e-05 Force max component initial, final = 1.63356 5.19412e-05 Final line search alpha, max atom move = 1 5.19412e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35252 | 0.35252 | 0.35252 | 0.0 | 81.57 Neigh | 0.031286 | 0.031286 | 0.031286 | 0.0 | 7.24 Comm | 0.012986 | 0.012986 | 0.012986 | 0.0 | 3.00 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.08 Other | | 0.03493 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1391069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391069 -515.0293 -515.0293 561.16535 -256.00442 -123.71397 2063.2145 -515.0293 0 1391100 -515.03996 -515.03996 23.847554 -2.6239672 35.83838 38.328249 -515.03996 0 1391200 -515.04032 -515.04032 -12.362506 -30.369359 -19.053405 12.335246 -515.04032 0 1391300 -515.04032 -515.04032 0.86857734 1.2134583 0.22880177 1.1634719 -515.04032 0 1391400 -515.04032 -515.04032 0.027666915 0.13777993 -0.093971837 0.039192652 -515.04032 0 1391500 -515.04032 -515.04032 0.00020942413 0.00013220472 0.0020381803 -0.0015421127 -515.04032 0 1391600 -515.04032 -515.04032 -2.0292331e-08 -8.5465414e-08 -3.0170623e-08 5.4759044e-08 -515.04032 0 1391651 -515.04032 -515.04032 2.8592084e-08 -7.5745712e-09 6.2304759e-08 3.1046065e-08 -515.04032 0 Loop time of 0.61561 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 = -515.029296221 -515.040318475 -515.040318475 Force two-norm initial, final = 1.75478 6.09759e-11 Force max component initial, final = 1.62913 4.92069e-11 Final line search alpha, max atom move = 1 4.92069e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51037 | 0.51037 | 0.51037 | 0.0 | 82.91 Neigh | 0.034867 | 0.034867 | 0.034867 | 0.0 | 5.66 Comm | 0.018403 | 0.018403 | 0.018403 | 0.0 | 2.99 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.09 Other | | 0.05131 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1391651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391651 -514.86356 -514.86356 450.006 -588.53833 -122.11661 2060.6729 -514.86356 0 1391700 -514.87432 -514.87432 10.027174 -19.006181 -6.7632574 55.850961 -514.87432 0 1391800 -514.87449 -514.87449 12.344531 -0.25235424 21.850019 15.435929 -514.87449 0 1391900 -514.87449 -514.87449 0.25304374 0.96357719 -0.81185508 0.6074091 -514.87449 0 1392000 -514.87449 -514.87449 0.012705266 -0.0059971525 -0.0032170562 0.047330005 -514.87449 0 1392089 -514.87449 -514.87449 -0.0062187106 0.0029219081 -0.0040357687 -0.017542271 -514.87449 0 Loop time of 0.473655 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 = -514.863564233 -514.874492459 -514.874492459 Force two-norm initial, final = 1.80073 1.44867e-05 Force max component initial, final = 1.62752 1.38516e-05 Final line search alpha, max atom move = 1 1.38516e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38776 | 0.38776 | 0.38776 | 0.0 | 81.87 Neigh | 0.031715 | 0.031715 | 0.031715 | 0.0 | 6.70 Comm | 0.01435 | 0.01435 | 0.01435 | 0.0 | 3.03 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.08 Other | | 0.03936 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 1392089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392089 -514.70424 -514.70424 344.89685 -804.45412 -136.43251 1975.5772 -514.70424 0 1392100 -514.7129 -514.7129 72.366488 140.17863 42.145341 34.77549 -514.7129 0 1392200 -514.71412 -514.71412 -1.7675915 -15.525556 1.1279969 9.0947848 -514.71412 0 1392300 -514.71414 -514.71414 -0.41326297 -1.3657575 0.094323589 0.031645047 -514.71414 0 1392400 -514.71414 -514.71414 0.15079829 -0.12801727 0.80624347 -0.22583132 -514.71414 0 1392500 -514.71414 -514.71414 0.012764611 0.044695738 0.12799829 -0.13440019 -514.71414 0 1392600 -514.71414 -514.71414 0.00058895842 -0.00016790667 0.0011722022 0.00076257967 -514.71414 0 1392700 -514.71414 -514.71414 8.0763438e-05 2.7943639e-05 0.0001219601 9.2386575e-05 -514.71414 0 1392800 -514.71414 -514.71414 -6.6682634e-07 -8.6568775e-07 -5.0215531e-07 -6.3263596e-07 -514.71414 0 1392873 -514.71414 -514.71414 -9.6327132e-09 -1.4500453e-08 -1.1269725e-08 -3.1279621e-09 -514.71414 0 Loop time of 0.88959 on 1 procs for 784 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 = -514.704235669 -514.714138698 -514.714138698 Force two-norm initial, final = 1.78345 2.2982e-11 Force max component initial, final = 1.56065 1.14608e-11 Final line search alpha, max atom move = 1 1.14608e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75563 | 0.75563 | 0.75563 | 0.0 | 84.94 Neigh | 0.036886 | 0.036886 | 0.036886 | 0.0 | 4.15 Comm | 0.025175 | 0.025175 | 0.025175 | 0.0 | 2.83 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.08 Other | | 0.07098 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 Neighbor list builds = 76 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 : 1392873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392873 -514.55983 -514.55983 264.93816 -828.58777 -177.48314 1800.8854 -514.55983 0 1392900 -514.56725 -514.56725 113.25098 186.53491 134.55328 18.664764 -514.56725 0 1393000 -514.56781 -514.56781 15.422196 19.709561 9.3596277 17.1974 -514.56781 0 1393100 -514.56782 -514.56782 2.6559019 3.9271218 3.182026 0.85855799 -514.56782 0 1393200 -514.56782 -514.56782 0.082040303 0.1061318 0.052550266 0.087438847 -514.56782 0 1393300 -514.56782 -514.56782 -6.4160207e-05 0.00022450235 -0.0012363503 0.00081936732 -514.56782 0 1393399 -514.56782 -514.56782 2.7257503e-05 2.8003014e-05 2.221373e-05 3.1555765e-05 -514.56782 0 Loop time of 0.593599 on 1 procs for 526 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 = -514.559826852 -514.567821082 -514.567821082 Force two-norm initial, final = 1.65491 3.78312e-08 Force max component initial, final = 1.42291 2.49262e-08 Final line search alpha, max atom move = 1 2.49262e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47114 | 0.47114 | 0.47114 | 0.0 | 79.37 Neigh | 0.055599 | 0.055599 | 0.055599 | 0.0 | 9.37 Comm | 0.018768 | 0.018768 | 0.018768 | 0.0 | 3.16 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.09 Other | | 0.04749 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 108 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 : 1393399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393399 -514.43344 -514.43344 283.39946 -618.06489 -183.56493 1651.8282 -514.43344 0 1393400 -514.43394 -514.43394 -363.83186 -370.2496 -286.98142 -434.26456 -514.43394 0 1393500 -514.43994 -514.43994 -2.3043629 0.057122567 -4.6990688 -2.2711425 -514.43994 0 1393600 -514.43997 -514.43997 0.19243996 0.60137738 0.02499344 -0.049050949 -514.43997 0 1393700 -514.43997 -514.43997 0.02015284 0.10692359 0.073824531 -0.1202896 -514.43997 0 1393754 -514.43997 -514.43997 0.18087102 0.3391828 -0.014379154 0.2178094 -514.43997 0 Loop time of 0.455841 on 1 procs for 355 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 = -514.433437642 -514.439972368 -514.439972368 Force two-norm initial, final = 1.47565 0.000371355 Force max component initial, final = 1.30534 0.000268137 Final line search alpha, max atom move = 1 0.000268137 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37771 | 0.37771 | 0.37771 | 0.0 | 82.86 Neigh | 0.032541 | 0.032541 | 0.032541 | 0.0 | 7.14 Comm | 0.012499 | 0.012499 | 0.012499 | 0.0 | 2.74 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.08 Other | | 0.03266 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 1393754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393754 -514.32895 -514.32895 353.35076 -304.58435 -134.72995 1499.3666 -514.32895 0 1393800 -514.33431 -514.33431 -19.95898 -70.83163 4.3903196 6.5643717 -514.33431 0 1393900 -514.33442 -514.33442 -0.13673932 2.4378513 -3.1506974 0.30262816 -514.33442 0 1394000 -514.33442 -514.33442 -0.000912952 0.87020386 -0.37284582 -0.5000969 -514.33442 0 1394100 -514.33442 -514.33442 -0.036710049 -0.51556649 0.36809831 0.037338028 -514.33442 0 1394200 -514.33442 -514.33442 -0.0032129522 0.019207122 -0.018587166 -0.010258812 -514.33442 0 1394300 -514.33442 -514.33442 0.00025550887 0.0030156169 -0.0013908428 -0.0008582475 -514.33442 0 1394400 -514.33442 -514.33442 1.6703671e-05 1.9777641e-05 1.2432657e-05 1.7900715e-05 -514.33442 0 1394500 -514.33442 -514.33442 1.7000866e-08 5.1436795e-08 5.1734886e-08 -5.2169084e-08 -514.33442 0 1394548 -514.33442 -514.33442 -2.1813628e-08 -1.4562141e-08 1.1812214e-08 -6.2690959e-08 -514.33442 0 Loop time of 1.0359 on 1 procs for 794 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 = -514.328954756 -514.334421464 -514.334421464 Force two-norm initial, final = 1.28539 5.6539e-11 Force max component initial, final = 1.18507 4.9545e-11 Final line search alpha, max atom move = 1 4.9545e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86558 | 0.86558 | 0.86558 | 0.0 | 83.56 Neigh | 0.074157 | 0.074157 | 0.074157 | 0.0 | 7.16 Comm | 0.024934 | 0.024934 | 0.024934 | 0.0 | 2.41 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.07 Other | | 0.07029 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1394548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394548 -514.24933 -514.24933 346.69685 -97.305876 -88.207314 1225.6037 -514.24933 0 1394600 -514.25313 -514.25313 -22.797695 18.326189 -13.680639 -73.038636 -514.25313 0 1394700 -514.25322 -514.25322 -1.3009936 -11.244974 1.0623602 6.2796326 -514.25322 0 1394800 -514.25323 -514.25323 0.57145029 -0.20970051 1.1319891 0.79206225 -514.25323 0 1394900 -514.25323 -514.25323 0.0065263335 -0.080960579 0.022680163 0.077859416 -514.25323 0 1395000 -514.25323 -514.25323 -0.021270557 -0.019553354 -0.021479583 -0.022778735 -514.25323 0 1395100 -514.25323 -514.25323 3.6674984e-05 2.95676e-05 6.0230782e-05 2.0226569e-05 -514.25323 0 1395200 -514.25323 -514.25323 -3.2527555e-05 -1.554902e-06 -6.514609e-05 -3.0881672e-05 -514.25323 0 1395279 -514.25323 -514.25323 2.3211813e-08 6.4708709e-09 1.1120421e-09 6.2052525e-08 -514.25323 0 Loop time of 0.890352 on 1 procs for 731 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 = -514.249330926 -514.253228409 -514.253228409 Force two-norm initial, final = 1.03775 2.0136e-10 Force max component initial, final = 0.96891 5.01133e-11 Final line search alpha, max atom move = 1 5.01133e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74654 | 0.74654 | 0.74654 | 0.0 | 83.85 Neigh | 0.037405 | 0.037405 | 0.037405 | 0.0 | 4.20 Comm | 0.023283 | 0.023283 | 0.023283 | 0.0 | 2.62 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.08 Other | | 0.08231 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1395279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395279 -514.1933 -514.1933 233.01299 -58.974144 -76.924326 834.93743 -514.1933 0 1395300 -514.19513 -514.19513 32.436125 137.8662 3.8915937 -44.449424 -514.19513 0 1395400 -514.19523 -514.19523 1.8369443 -1.3778077 4.7775098 2.1111308 -514.19523 0 1395500 -514.19523 -514.19523 1.9461032 1.269454 2.7801931 1.7886624 -514.19523 0 1395600 -514.19523 -514.19523 1.242888 1.6979836 0.23107771 1.7996026 -514.19523 0 1395700 -514.19523 -514.19523 0.23473273 0.3145487 0.38256804 0.0070814571 -514.19523 0 1395800 -514.19523 -514.19523 0.059489211 0.17698809 0.081618584 -0.080139039 -514.19523 0 1395900 -514.19523 -514.19523 0.050214525 -0.036194268 0.041022989 0.14581485 -514.19523 0 1396000 -514.19523 -514.19523 -0.00012592083 0.014141386 0.0099411101 -0.024460259 -514.19523 0 1396100 -514.19523 -514.19523 -0.0054641544 0.0010762113 -0.0083906825 -0.009077992 -514.19523 0 1396120 -514.19523 -514.19523 0.0044486006 0.0016373323 0.0072057651 0.0045027043 -514.19523 0 Loop time of 0.942873 on 1 procs for 841 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 = -514.193303385 -514.195232318 -514.195232318 Force two-norm initial, final = 0.712254 6.85041e-06 Force max component initial, final = 0.660212 5.69877e-06 Final line search alpha, max atom move = 1 5.69877e-06 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7721 | 0.7721 | 0.7721 | 0.0 | 81.89 Neigh | 0.018174 | 0.018174 | 0.018174 | 0.0 | 1.93 Comm | 0.039752 | 0.039752 | 0.039752 | 0.0 | 4.22 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.08 Other | | 0.1119 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 1396120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396120 -514.15679 -514.15679 111.06838 -97.384922 -71.805677 502.39573 -514.15679 0 1396200 -514.1575 -514.1575 6.7699579 10.325105 1.1772453 8.8075234 -514.1575 0 1396300 -514.1575 -514.1575 0.71817733 0.81488026 0.45015226 0.88949947 -514.1575 0 1396400 -514.1575 -514.1575 0.014732702 -0.085720054 0.040049325 0.089868834 -514.1575 0 1396500 -514.1575 -514.1575 -0.029588518 0.0045499942 -0.054563106 -0.038752441 -514.1575 0 1396518 -514.1575 -514.1575 0.00033328435 0.00031233469 -5.2099583e-05 0.00073961793 -514.1575 0 Loop time of 0.415107 on 1 procs for 398 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 = -514.156793904 -514.157496916 -514.157496916 Force two-norm initial, final = 0.437441 4.64289e-06 Force max component initial, final = 0.397318 1.30217e-06 Final line search alpha, max atom move = 1 1.30217e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35 | 0.35 | 0.35 | 0.0 | 84.32 Neigh | 0.01748 | 0.01748 | 0.01748 | 0.0 | 4.21 Comm | 0.012287 | 0.012287 | 0.012287 | 0.0 | 2.96 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.09 Other | | 0.03487 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 1396518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396518 -514.13871 -514.13871 60.504499 -72.402907 -35.319701 289.23611 -514.13871 0 1396600 -514.13891 -514.13891 4.9768193 -9.8025708 11.637036 13.095993 -514.13891 0 1396700 -514.13891 -514.13891 -0.015861072 -0.1202362 -0.065533627 0.13818661 -514.13891 0 1396800 -514.13891 -514.13891 0.12053335 0.17896633 0.13522816 0.047405562 -514.13891 0 1396900 -514.13891 -514.13891 -0.020429651 -0.014538625 -0.025378444 -0.021371883 -514.13891 0 1397000 -514.13891 -514.13891 2.8859768e-06 9.9423598e-06 1.8267714e-05 -1.9552144e-05 -514.13891 0 1397100 -514.13891 -514.13891 -1.2175807e-06 -9.9094433e-07 8.8472093e-08 -2.7502698e-06 -514.13891 0 1397157 -514.13891 -514.13891 2.7198927e-08 2.2567474e-08 1.5502476e-08 4.3526832e-08 -514.13891 0 Loop time of 0.858257 on 1 procs for 639 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 = -514.13870599 -514.138906866 -514.138906866 Force two-norm initial, final = 0.25081 5.30939e-11 Force max component initial, final = 0.228757 3.44246e-11 Final line search alpha, max atom move = 1 3.44246e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72872 | 0.72872 | 0.72872 | 0.0 | 84.91 Neigh | 0.014949 | 0.014949 | 0.014949 | 0.0 | 1.74 Comm | 0.021178 | 0.021178 | 0.021178 | 0.0 | 2.47 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.08 Other | | 0.09262 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 34 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 : 1397157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397157 -514.13941 -514.13941 61.799045 40.208468 30.350226 114.83844 -514.13941 0 1397200 -514.13944 -514.13944 2.1038239 1.6615228 2.6419567 2.0079922 -514.13944 0 1397300 -514.13945 -514.13945 -0.043129295 -0.053054878 -0.030636623 -0.045696385 -514.13945 0 1397400 -514.13945 -514.13945 -0.0032012454 -0.0066637025 -9.0828742e-05 -0.0028492051 -514.13945 0 1397500 -514.13945 -514.13945 -1.0078116e-06 7.4423936e-07 -3.8810118e-06 1.133377e-07 -514.13945 0 1397593 -514.13945 -514.13945 3.3845561e-08 2.9476483e-08 3.7570828e-08 3.4489373e-08 -514.13945 0 Loop time of 0.441591 on 1 procs for 436 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 = -514.139405954 -514.13944535 -514.13944535 Force two-norm initial, final = 0.10558 4.88044e-11 Force max component initial, final = 0.0908293 2.97169e-11 Final line search alpha, max atom move = 1 2.97169e-11 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38609 | 0.38609 | 0.38609 | 0.0 | 87.43 Neigh | 0.0072491 | 0.0072491 | 0.0072491 | 0.0 | 1.64 Comm | 0.01177 | 0.01177 | 0.01177 | 0.0 | 2.67 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.08 Other | | 0.03602 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 16 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 : 1397593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397593 -514.15943 -514.15943 23.615536 110.21436 84.388599 -123.75635 -514.15943 0 1397600 -514.15958 -514.15958 0.79988144 -5.9856305 24.661106 -16.275831 -514.15958 0 1397700 -514.1596 -514.1596 3.4380631 -3.2455603 7.0744777 6.4852719 -514.1596 0 1397800 -514.1596 -514.1596 0.095538416 0.6016949 -0.11688444 -0.19819522 -514.1596 0 1397900 -514.1596 -514.1596 0.0096206101 0.0092820188 -0.019935522 0.039515333 -514.1596 0 1398000 -514.1596 -514.1596 0.014578819 0.012019476 0.024524919 0.007192062 -514.1596 0 1398100 -514.1596 -514.1596 8.7195783e-06 3.193867e-05 1.0647407e-05 -1.6427342e-05 -514.1596 0 1398200 -514.1596 -514.1596 7.7796088e-08 4.837777e-07 -1.001576e-06 7.5118655e-07 -514.1596 0 1398249 -514.1596 -514.1596 -1.280448e-08 8.0097187e-08 -1.869037e-08 -9.9820256e-08 -514.1596 0 Loop time of 0.693145 on 1 procs for 656 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 = -514.159425347 -514.159600576 -514.159600576 Force two-norm initial, final = 0.167887 1.06989e-10 Force max component initial, final = 0.0978858 7.89559e-11 Final line search alpha, max atom move = 1 7.89559e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60086 | 0.60086 | 0.60086 | 0.0 | 86.69 Neigh | 0.010366 | 0.010366 | 0.010366 | 0.0 | 1.50 Comm | 0.019592 | 0.019592 | 0.019592 | 0.0 | 2.83 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.09 Other | | 0.06153 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 1398249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398249 -514.19906 -514.19906 -77.702724 89.141095 101.36278 -423.61204 -514.19906 0 1398300 -514.1998 -514.1998 9.9024134 9.0470678 16.512821 4.1473515 -514.1998 0 1398400 -514.19982 -514.19982 -5.8618282 -7.1306761 -4.6699025 -5.7849059 -514.19982 0 1398500 -514.19982 -514.19982 -0.53039062 -1.2272037 -2.2123933 1.8484252 -514.19982 0 1398600 -514.19982 -514.19982 -0.69970076 -0.4711259 -0.49379521 -1.1341812 -514.19982 0 1398700 -514.19982 -514.19982 0.29848763 -0.051547057 0.71348842 0.23352152 -514.19982 0 1398800 -514.19982 -514.19982 0.2311693 0.30246702 0.71677077 -0.3257299 -514.19982 0 1398840 -514.19982 -514.19982 0.031797529 0.040136903 0.092420311 -0.037164628 -514.19982 0 Loop time of 0.743125 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 = -514.19905688 -514.199823104 -514.199823104 Force two-norm initial, final = 0.385068 9.13491e-05 Force max component initial, final = 0.335059 7.30942e-05 Final line search alpha, max atom move = 1 7.30942e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63619 | 0.63619 | 0.63619 | 0.0 | 85.61 Neigh | 0.022535 | 0.022535 | 0.022535 | 0.0 | 3.03 Comm | 0.018093 | 0.018093 | 0.018093 | 0.0 | 2.43 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.07 Other | | 0.06562 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 1398840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398840 -514.25942 -514.25942 -234.84454 28.201357 87.003841 -819.73881 -514.25942 0 1398900 -514.26155 -514.26155 28.124839 66.488301 26.420614 -8.5343981 -514.26155 0 1399000 -514.26161 -514.26161 0.63830958 3.3906845 2.0821542 -3.5579099 -514.26161 0 1399100 -514.26161 -514.26161 0.63804507 0.43209057 0.84570473 0.63633991 -514.26161 0 1399200 -514.26161 -514.26161 -0.44810123 -0.70217584 -0.27672153 -0.36540632 -514.26161 0 1399300 -514.26161 -514.26161 -0.021528517 -0.050909501 -0.025740876 0.012064827 -514.26161 0 1399400 -514.26161 -514.26161 -0.002751454 -0.00081630107 -0.0044071277 -0.0030309331 -514.26161 0 1399500 -514.26161 -514.26161 1.1484923e-05 -1.1463811e-05 3.1564893e-05 1.4353687e-05 -514.26161 0 1399600 -514.26161 -514.26161 -2.8798192e-07 4.8609604e-07 5.2134182e-07 -1.8713836e-06 -514.26161 0 1399646 -514.26161 -514.26161 -1.0071251e-08 -1.0063853e-08 2.5208374e-09 -2.2670738e-08 -514.26161 0 Loop time of 1.53976 on 1 procs for 806 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 = -514.259416316 -514.261608332 -514.261608332 Force two-norm initial, final = 0.698822 2.43443e-11 Force max component initial, final = 0.648335 1.79305e-11 Final line search alpha, max atom move = 1 1.79305e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.275 | 1.275 | 1.275 | 0.0 | 82.80 Neigh | 0.0326 | 0.0326 | 0.0326 | 0.0 | 2.12 Comm | 0.045835 | 0.045835 | 0.045835 | 0.0 | 2.98 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.06 Other | | 0.1853 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1399646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399646 -514.34316 -514.34316 -346.39209 72.501016 98.989094 -1210.6664 -514.34316 0 1399700 -514.34723 -514.34723 69.185462 79.239718 58.919045 69.397623 -514.34723 0 1399800 -514.34731 -514.34731 0.73843401 -2.2857926 4.29854 0.20255464 -514.34731 0 1399900 -514.34732 -514.34732 3.6967307 6.5896545 -0.2712698 4.7718073 -514.34732 0 1400000 -514.34732 -514.34732 -0.22707766 -0.23256905 -0.20888432 -0.2397796 -514.34732 0 1400100 -514.34732 -514.34732 -0.13747439 -0.14430168 -0.16934508 -0.098776424 -514.34732 0 1400200 -514.34732 -514.34732 0.038975257 0.089942101 0.01430514 0.01267853 -514.34732 0 1400300 -514.34732 -514.34732 -0.00098540318 -0.0027061107 -0.0051737519 0.0049236531 -514.34732 0 1400400 -514.34732 -514.34732 -1.5516136e-05 3.6249732e-05 3.2433069e-05 -0.00011523121 -514.34732 0 1400500 -514.34732 -514.34732 3.0462557e-08 1.9151971e-09 6.9164709e-08 2.0307766e-08 -514.34732 0 1400517 -514.34732 -514.34732 2.6395274e-08 2.4750312e-08 2.9420773e-08 2.5014737e-08 -514.34732 0 Loop time of 1.28058 on 1 procs for 871 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 = -514.343156202 -514.347316461 -514.347316461 Force two-norm initial, final = 1.02043 3.71885e-11 Force max component initial, final = 0.957351 2.32585e-11 Final line search alpha, max atom move = 1 2.32585e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0839 | 1.0839 | 1.0839 | 0.0 | 84.64 Neigh | 0.050943 | 0.050943 | 0.050943 | 0.0 | 3.98 Comm | 0.029228 | 0.029228 | 0.029228 | 0.0 | 2.28 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.07 Other | | 0.1154 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 1400517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400517 -514.45135 -514.45135 -330.66363 309.4997 153.04723 -1454.5378 -514.45135 0 1400600 -514.45692 -514.45692 -10.075499 14.554075 -25.452838 -19.327732 -514.45692 0 1400700 -514.45698 -514.45698 0.3769293 0.2397828 2.1117039 -1.2206988 -514.45698 0 1400800 -514.45698 -514.45698 0.0046975768 -0.019996785 -0.0090331693 0.043122684 -514.45698 0 1400900 -514.45698 -514.45698 -0.032846403 -0.012673399 -0.051253691 -0.034612118 -514.45698 0 1401000 -514.45698 -514.45698 -8.5118445e-05 2.564003e-05 -0.00013466969 -0.00014632567 -514.45698 0 1401095 -514.45698 -514.45698 1.2579161e-08 2.4417827e-09 4.253136e-08 -7.2356591e-09 -514.45698 0 Loop time of 0.670054 on 1 procs for 578 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 = -514.451346548 -514.456975921 -514.456975921 Force two-norm initial, final = 1.24581 3.85481e-11 Force max component initial, final = 1.1499 3.36152e-11 Final line search alpha, max atom move = 1 3.36152e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54462 | 0.54462 | 0.54462 | 0.0 | 81.28 Neigh | 0.030317 | 0.030317 | 0.030317 | 0.0 | 4.52 Comm | 0.036069 | 0.036069 | 0.036069 | 0.0 | 5.38 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.09 Other | | 0.05837 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 1401095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401095 -514.58103 -514.58103 -242.86004 631.80419 211.69643 -1572.0807 -514.58103 0 1401100 -514.58593 -514.58593 -216.25296 19.34032 -371.17402 -296.92518 -514.58593 0 1401200 -514.58757 -514.58757 15.28759 26.765202 8.9488079 10.148761 -514.58757 0 1401300 -514.5876 -514.5876 -3.0341499 1.2458645 -5.3767002 -4.9716141 -514.5876 0 1401400 -514.5876 -514.5876 -0.74795205 -2.4171037 -1.1776287 1.3508761 -514.5876 0 1401500 -514.5876 -514.5876 1.1347879 1.8687554 0.42144279 1.1141657 -514.5876 0 1401600 -514.5876 -514.5876 -0.018136712 0.008798425 -0.0013811434 -0.061827418 -514.5876 0 1401700 -514.5876 -514.5876 -0.0084577694 -0.041294012 0.022484776 -0.0065640722 -514.5876 0 1401800 -514.5876 -514.5876 -8.6103195e-07 -6.2083842e-06 7.159425e-07 2.9093459e-06 -514.5876 0 1401898 -514.5876 -514.5876 1.9770154e-07 2.517445e-07 1.3610541e-07 2.0525472e-07 -514.5876 0 Loop time of 0.909601 on 1 procs for 803 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 = -514.581028236 -514.587604444 -514.587604444 Force two-norm initial, final = 1.41448 3.04864e-10 Force max component initial, final = 1.24253 1.98888e-10 Final line search alpha, max atom move = 1 1.98888e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75419 | 0.75419 | 0.75419 | 0.0 | 82.91 Neigh | 0.045562 | 0.045562 | 0.045562 | 0.0 | 5.01 Comm | 0.028059 | 0.028059 | 0.028059 | 0.0 | 3.08 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.09 Other | | 0.08078 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 1401898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401898 -514.7283 -514.7283 -256.98131 777.67147 205.89066 -1754.5061 -514.7283 0 1401900 -514.72903 -514.72903 -366.8233 -498.4518 -450.72778 -151.29033 -514.72903 0 1402000 -514.73654 -514.73654 61.376811 69.687625 13.324883 101.11793 -514.73654 0 1402100 -514.73668 -514.73668 24.093981 38.914989 61.430637 -28.063684 -514.73668 0 1402200 -514.7367 -514.7367 13.531748 12.971624 12.49714 15.126479 -514.7367 0 1402300 -514.73671 -514.73671 -1.9027096 0.40186319 -2.9839725 -3.1260196 -514.73671 0 1402400 -514.73671 -514.73671 -0.44043026 -0.95316062 -0.019440335 -0.34868983 -514.73671 0 1402500 -514.73671 -514.73671 -0.14131019 -0.085074008 -0.30173177 -0.037124779 -514.73671 0 1402600 -514.73671 -514.73671 -0.096038628 -0.17386097 -0.023426771 -0.090828144 -514.73671 0 1402700 -514.73671 -514.73671 0.0028510601 0.010663164 -0.0076801621 0.0055701787 -514.73671 0 1402800 -514.73671 -514.73671 1.9366026e-05 0.00010934512 0.00011461547 -0.00016586252 -514.73671 0 1402891 -514.73671 -514.73671 -9.2620137e-06 4.5091581e-06 -4.2703321e-05 1.0408122e-05 -514.73671 0 Loop time of 1.41844 on 1 procs for 993 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 = -514.72829869 -514.736709197 -514.736709197 Force two-norm initial, final = 1.59613 3.75748e-08 Force max component initial, final = 1.38645 3.37396e-08 Final line search alpha, max atom move = 1 3.37396e-08 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.117 | 1.117 | 1.117 | 0.0 | 78.75 Neigh | 0.14125 | 0.14125 | 0.14125 | 0.0 | 9.96 Comm | 0.056901 | 0.056901 | 0.056901 | 0.0 | 4.01 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.07 Other | | 0.102 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 262 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402891 -514.89155 -514.89155 -390.42399 689.0361 137.18714 -1997.4952 -514.89155 0 1402900 -514.90017 -514.90017 550.94901 1327.8742 634.59097 -309.61819 -514.90017 0 1403000 -514.90231 -514.90231 -2.1249456 -13.60166 -23.132818 30.359641 -514.90231 0 1403100 -514.90233 -514.90233 -2.3402034 -2.7957565 -2.9623758 -1.262478 -514.90233 0 1403200 -514.90233 -514.90233 -0.73864408 -0.42618204 -1.0980464 -0.69170378 -514.90233 0 1403300 -514.90233 -514.90233 -0.018781101 -0.023977228 -0.0082418321 -0.024124242 -514.90233 0 1403400 -514.90233 -514.90233 -0.0004981916 -0.00082492185 -0.00038065793 -0.00028899503 -514.90233 0 1403500 -514.90233 -514.90233 -8.6504381e-06 2.8859843e-05 -1.4719358e-05 -4.0091799e-05 -514.90233 0 1403594 -514.90233 -514.90233 -5.1289472e-09 2.1675751e-08 -5.3941955e-08 1.6879363e-08 -514.90233 0 Loop time of 0.910322 on 1 procs for 703 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 = -514.891551374 -514.902327597 -514.902327597 Force two-norm initial, final = 1.75449 1.25263e-10 Force max component initial, final = 1.57814 4.26088e-11 Final line search alpha, max atom move = 1 4.26088e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72253 | 0.72253 | 0.72253 | 0.0 | 79.37 Neigh | 0.068134 | 0.068134 | 0.068134 | 0.0 | 7.48 Comm | 0.026497 | 0.026497 | 0.026497 | 0.0 | 2.91 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.09 Other | | 0.09222 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 1403594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403594 -515.06593 -515.06593 -528.14984 466.36346 92.887974 -2143.701 -515.06593 0 1403600 -515.07497 -515.07497 180.35206 175.83373 248.63123 116.59124 -515.07497 0 1403700 -515.07789 -515.07789 8.0219326 -30.783266 -20.513786 75.36285 -515.07789 0 1403800 -515.07801 -515.07801 12.060101 0.38122629 -0.80730354 36.606381 -515.07801 0 1403900 -515.07806 -515.07806 13.714325 2.212272 1.3392064 37.591496 -515.07806 0 1404000 -515.07808 -515.07808 -3.3467637 -1.2614202 -4.3621794 -4.4166916 -515.07808 0 1404100 -515.07808 -515.07808 0.54789309 -0.58232805 -0.095130974 2.3211383 -515.07808 0 1404200 -515.07808 -515.07808 -0.086124698 -0.083784509 -0.37433128 0.19974169 -515.07808 0 1404300 -515.07808 -515.07808 0.023238645 0.020063006 0.023713111 0.025939818 -515.07808 0 1404400 -515.07808 -515.07808 -0.0013097767 -0.0024713059 -0.00032933372 -0.0011286906 -515.07808 0 1404500 -515.07808 -515.07808 1.1567648e-06 2.4340372e-06 1.56012e-06 -5.238627e-07 -515.07808 0 1404593 -515.07808 -515.07808 -1.9807928e-07 -1.603926e-07 -1.7362189e-07 -2.6022336e-07 -515.07808 0 Loop time of 1.56526 on 1 procs for 999 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 = -515.065930176 -515.078076871 -515.078076871 Force two-norm initial, final = 1.82385 3.88198e-10 Force max component initial, final = 1.6932 2.05587e-10 Final line search alpha, max atom move = 1 2.05587e-10 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0673 | 1.0673 | 1.0673 | 0.0 | 68.19 Neigh | 0.31929 | 0.31929 | 0.31929 | 0.0 | 20.40 Comm | 0.05458 | 0.05458 | 0.05458 | 0.0 | 3.49 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.07 Other | | 0.1227 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 607 Dangerous builds = 558 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404593 -515.24141 -515.24141 -631.41282 181.93189 77.130314 -2153.3007 -515.24141 0 1404600 -515.25061 -515.25061 -45.437001 -81.892602 -102.86335 48.44495 -515.25061 0 1404700 -515.25361 -515.25361 -16.796761 -7.8170661 -1.9263126 -40.646905 -515.25361 0 1404800 -515.25362 -515.25362 -0.74052339 -0.99795877 4.7049709 -5.9285823 -515.25362 0 1404900 -515.25362 -515.25362 -0.38065916 -0.40078458 -0.38459941 -0.3565935 -515.25362 0 1405000 -515.25362 -515.25362 0.057958637 0.06611797 0.050056499 0.057701442 -515.25362 0 1405100 -515.25362 -515.25362 -0.00059151985 0.0069725581 -0.0030000906 -0.005747027 -515.25362 0 1405200 -515.25362 -515.25362 -4.2069012e-06 1.8499401e-05 -2.4972769e-05 -6.1473353e-06 -515.25362 0 1405300 -515.25362 -515.25362 3.9463239e-08 1.2772893e-07 3.4234866e-07 -3.5168788e-07 -515.25362 0 1405368 -515.25362 -515.25362 3.6579558e-08 -1.837405e-09 8.2475303e-08 2.9100778e-08 -515.25362 0 Loop time of 1.0586 on 1 procs for 775 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.241408524 -515.253624324 -515.253624324 Force two-norm initial, final = 1.80036 6.96911e-11 Force max component initial, final = 1.70025 6.51022e-11 Final line search alpha, max atom move = 1 6.51022e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88956 | 0.88956 | 0.88956 | 0.0 | 84.03 Neigh | 0.046971 | 0.046971 | 0.046971 | 0.0 | 4.44 Comm | 0.027526 | 0.027526 | 0.027526 | 0.0 | 2.60 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.08 Other | | 0.0935 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 1405368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405368 -515.40635 -515.40635 -706.80383 -126.78354 71.731737 -2065.3597 -515.40635 0 1405400 -515.41726 -515.41726 -59.62776 -24.584584 -32.932135 -121.36656 -515.41726 0 1405500 -515.41796 -515.41796 0.63270569 -0.57301429 1.5106577 0.96047371 -515.41796 0 1405600 -515.41796 -515.41796 1.392343 0.62257171 1.5395369 2.0149206 -515.41796 0 1405700 -515.41796 -515.41796 0.56759291 0.32914597 1.280751 0.092881789 -515.41796 0 1405800 -515.41796 -515.41796 0.55848043 0.61552446 0.74091651 0.31900033 -515.41796 0 1405900 -515.41796 -515.41796 0.014176414 0.051987474 0.018978319 -0.028436552 -515.41796 0 1406000 -515.41796 -515.41796 -0.021994742 -0.00049126385 0.034641283 -0.10013424 -515.41796 0 1406100 -515.41796 -515.41796 -0.00053908936 -0.010635069 0.012197778 -0.0031799769 -515.41796 0 1406200 -515.41796 -515.41796 -3.9994285e-08 -3.535416e-07 -6.4722906e-08 2.9828166e-07 -515.41796 0 1406300 -515.41796 -515.41796 1.4126301e-08 3.0667407e-08 1.2341727e-08 -6.3022992e-10 -515.41796 0 1406307 -515.41796 -515.41796 -1.9216573e-08 -4.7377867e-08 2.0850749e-08 -3.11226e-08 -515.41796 0 Loop time of 1.07183 on 1 procs for 939 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 = -515.406345864 -515.41796116 -515.41796116 Force two-norm initial, final = 1.72761 4.77944e-11 Force max component initial, final = 1.63027 3.73796e-11 Final line search alpha, max atom move = 1 3.73796e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8964 | 0.8964 | 0.8964 | 0.0 | 83.63 Neigh | 0.046577 | 0.046577 | 0.046577 | 0.0 | 4.35 Comm | 0.032151 | 0.032151 | 0.032151 | 0.0 | 3.00 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.09 Other | | 0.0955 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1406307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406307 -515.55016 -515.55016 -717.6658 -379.44974 76.484663 -1850.0323 -515.55016 0 1406400 -515.56023 -515.56023 -10.786907 -36.267443 -1.3046978 5.2114184 -515.56023 0 1406500 -515.56027 -515.56027 -1.1018201 1.3268843 -5.4682098 0.83586517 -515.56027 0 1406600 -515.56027 -515.56027 -2.7397613 -5.3542569 -2.668747 -0.19628007 -515.56027 0 1406700 -515.56027 -515.56027 2.3583451 3.717004 1.7307083 1.6273229 -515.56027 0 1406800 -515.56027 -515.56027 0.16384221 0.043679187 0.4437934 0.0040540442 -515.56027 0 1406838 -515.56027 -515.56027 -0.0025134806 0.070811573 -0.018567153 -0.059784862 -515.56027 0 Loop time of 0.705804 on 1 procs for 531 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 = -515.550155515 -515.560272038 -515.560272038 Force two-norm initial, final = 1.58032 7.51798e-05 Force max component initial, final = 1.4598 5.58546e-05 Final line search alpha, max atom move = 1 5.58546e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57419 | 0.57419 | 0.57419 | 0.0 | 81.35 Neigh | 0.049415 | 0.049415 | 0.049415 | 0.0 | 7.00 Comm | 0.021226 | 0.021226 | 0.021226 | 0.0 | 3.01 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.09 Other | | 0.06024 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20142 ave 20142 max 20142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20142 Ave neighs/atom = 173.638 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 : 1406838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406838 -515.66127 -515.66127 -579.98399 -495.58831 135.1904 -1379.5541 -515.66127 0 1406900 -515.66746 -515.66746 7.486363 -37.317156 -7.7993042 67.575549 -515.66746 0 1407000 -515.66756 -515.66756 -31.232704 -43.951171 -47.591845 -2.1550974 -515.66756 0 1407100 -515.66762 -515.66762 -12.135015 -19.527178 -20.00263 3.124764 -515.66762 0 1407200 -515.66764 -515.66764 3.8457593 6.9378441 3.9600691 0.63936472 -515.66764 0 1407300 -515.66764 -515.66764 -0.30927751 3.6546213 -0.15803693 -4.4244169 -515.66764 0 1407400 -515.66764 -515.66764 -1.0175537 -1.3514322 -1.0913326 -0.60989648 -515.66764 0 1407500 -515.66764 -515.66764 0.4372232 -0.34271202 1.0710716 0.58330998 -515.66764 0 1407600 -515.66764 -515.66764 -0.13913317 0.048095511 -0.0083695174 -0.45712549 -515.66764 0 1407700 -515.66764 -515.66764 -0.0044037832 -0.0027434773 -0.0073005986 -0.0031672738 -515.66764 0 1407800 -515.66764 -515.66764 -3.0656814e-05 -0.00022469302 7.8567746e-05 5.4154836e-05 -515.66764 0 1407900 -515.66764 -515.66764 -1.2622585e-05 -2.6221546e-07 -2.3299878e-05 -1.430566e-05 -515.66764 0 1408000 -515.66764 -515.66764 1.8359093e-08 -6.3378041e-08 8.0864719e-08 3.7590601e-08 -515.66764 0 1408020 -515.66764 -515.66764 3.9132414e-08 5.2928897e-08 5.5153749e-08 9.314596e-09 -515.66764 0 Loop time of 1.71175 on 1 procs for 1182 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 = -515.661266833 -515.667641869 -515.667641869 Force two-norm initial, final = 1.23483 6.11588e-11 Force max component initial, final = 1.08819 4.34889e-11 Final line search alpha, max atom move = 1 4.34889e-11 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1861 | 1.1861 | 1.1861 | 0.0 | 69.29 Neigh | 0.33626 | 0.33626 | 0.33626 | 0.0 | 19.64 Comm | 0.056255 | 0.056255 | 0.056255 | 0.0 | 3.29 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.02 Modify | 0.0012341 | 0.0012341 | 0.0012341 | 0.0 | 0.07 Other | | 0.1316 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 Neighbor list builds = 544 Dangerous builds = 483 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408020 -515.7225 -515.7225 -225.25461 -444.38094 284.41707 -515.79997 -515.7225 0 1408100 -515.72449 -515.72449 0.31470755 -5.5493342 -2.0431083 8.5365652 -515.72449 0 1408200 -515.72452 -515.72452 -0.86429797 2.6560477 -3.9453562 -1.3035855 -515.72452 0 1408300 -515.72452 -515.72452 -0.30527211 0.18366143 -0.066943847 -1.0325339 -515.72452 0 1408400 -515.72452 -515.72452 -0.11399466 -0.25968859 -0.29564866 0.21335328 -515.72452 0 1408500 -515.72452 -515.72452 -2.7303412e-05 -6.3035988e-05 6.9765074e-06 -2.5850757e-05 -515.72452 0 1408592 -515.72452 -515.72452 7.9147756e-09 1.02867e-08 2.3380495e-08 -9.9228674e-09 -515.72452 0 Loop time of 0.660807 on 1 procs for 572 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 = -515.722496362 -515.724521478 -515.724521478 Force two-norm initial, final = 0.631801 2.80419e-11 Force max component initial, final = 0.406758 1.84331e-11 Final line search alpha, max atom move = 1 1.84331e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54513 | 0.54513 | 0.54513 | 0.0 | 82.49 Neigh | 0.036149 | 0.036149 | 0.036149 | 0.0 | 5.47 Comm | 0.020131 | 0.020131 | 0.020131 | 0.0 | 3.05 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.09 Other | | 0.05869 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20162 ave 20162 max 20162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20162 Ave neighs/atom = 173.81 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 : 1408592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408592 -515.72524 -515.72524 187.48219 -376.53465 469.82797 469.15326 -515.72524 0 1408600 -515.72611 -515.72611 137.31747 368.37916 138.44866 -94.875408 -515.72611 0 1408700 -515.72637 -515.72637 -0.39301498 -0.79798598 1.9413756 -2.3224346 -515.72637 0 1408800 -515.72638 -515.72638 0.4877367 -0.84562948 1.6204322 0.68840742 -515.72638 0 1408900 -515.72638 -515.72638 0.0009593394 -0.0052640251 0.021942906 -0.013800863 -515.72638 0 1409000 -515.72638 -515.72638 -2.7559809e-06 -3.5016505e-06 -2.2651869e-06 -2.5011053e-06 -515.72638 0 1409037 -515.72638 -515.72638 -1.1717413e-07 -2.1690326e-07 -8.9251515e-08 -4.5367629e-08 -515.72638 0 Loop time of 0.507289 on 1 procs for 445 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 = -515.725238523 -515.726381604 -515.726381604 Force two-norm initial, final = 0.626384 3.14475e-09 Force max component initial, final = 0.370473 7.50166e-10 Final line search alpha, max atom move = 1 7.50166e-10 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41784 | 0.41784 | 0.41784 | 0.0 | 82.37 Neigh | 0.02891 | 0.02891 | 0.02891 | 0.0 | 5.70 Comm | 0.015604 | 0.015604 | 0.015604 | 0.0 | 3.08 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.09 Other | | 0.04436 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4390 ave 4390 max 4390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 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 : 1409037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409037 -515.68217 -515.68217 389.95768 -444.75073 608.89645 1005.7273 -515.68217 0 1409100 -515.6846 -515.6846 5.6606684 26.444563 -28.668211 19.205653 -515.6846 0 1409200 -515.68462 -515.68462 -0.20740032 0.16902234 0.11229406 -0.90351735 -515.68462 0 1409300 -515.68462 -515.68462 -0.097787918 -0.25157791 0.26095896 -0.3027448 -515.68462 0 1409400 -515.68462 -515.68462 3.5926618e-05 -0.0076370464 -0.0082840547 0.016028881 -515.68462 0 1409500 -515.68462 -515.68462 2.0993013e-05 -5.0225038e-05 0.00011170793 1.496142e-06 -515.68462 0 1409556 -515.68462 -515.68462 2.5328704e-06 -2.5944405e-05 3.1502336e-05 2.0406799e-06 -515.68462 0 Loop time of 0.630091 on 1 procs for 519 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 = -515.682169209 -515.684622522 -515.684622522 Force two-norm initial, final = 1.0255 5.68882e-08 Force max component initial, final = 0.79311 2.48407e-08 Final line search alpha, max atom move = 1 2.48407e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5224 | 0.5224 | 0.5224 | 0.0 | 82.91 Neigh | 0.030471 | 0.030471 | 0.030471 | 0.0 | 4.84 Comm | 0.019328 | 0.019328 | 0.019328 | 0.0 | 3.07 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.09 Other | | 0.0572 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20158 ave 20158 max 20158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20158 Ave neighs/atom = 173.776 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 : 1409556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409556 -515.61177 -515.61177 381.75385 -619.6523 662.93671 1101.9771 -515.61177 0 1409600 -515.61486 -515.61486 -1.5046261 6.8744495 66.160132 -77.54846 -515.61486 0 1409700 -515.61496 -515.61496 0.29027629 2.9511033 6.0316811 -8.1119555 -515.61496 0 1409800 -515.61496 -515.61496 -0.1851073 -2.4593945 -3.2724586 5.1765312 -515.61496 0 1409900 -515.61496 -515.61496 1.934927 1.6665572 1.461021 2.6772028 -515.61496 0 1410000 -515.61496 -515.61496 0.12534375 0.15284271 -0.058134076 0.28132261 -515.61496 0 1410081 -515.61496 -515.61496 -0.0019715153 -0.010848129 0.0021621718 0.0027714114 -515.61496 0 Loop time of 0.605664 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 = -515.611774674 -515.614964335 -515.614964335 Force two-norm initial, final = 1.16773 9.04132e-06 Force max component initial, final = 0.869154 8.5605e-06 Final line search alpha, max atom move = 1 8.5605e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50078 | 0.50078 | 0.50078 | 0.0 | 82.68 Neigh | 0.032907 | 0.032907 | 0.032907 | 0.0 | 5.43 Comm | 0.018397 | 0.018397 | 0.018397 | 0.0 | 3.04 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.09 Other | | 0.05292 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20150 ave 20150 max 20150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20150 Ave neighs/atom = 173.707 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 : 1410081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410081 -515.52622 -515.52622 297.18132 -756.36337 624.25784 1023.6495 -515.52622 0 1410100 -515.52913 -515.52913 -7.1284549 -16.893019 -14.692807 10.200462 -515.52913 0 1410200 -515.52931 -515.52931 0.41985349 -0.50483741 10.134877 -8.3704788 -515.52931 0 1410300 -515.52931 -515.52931 1.0491605 1.4160078 1.338195 0.39327857 -515.52931 0 1410400 -515.52931 -515.52931 0.63072828 -0.013077076 -0.088057616 1.9933195 -515.52931 0 1410500 -515.52931 -515.52931 -0.0056550034 0.012279825 -0.012522767 -0.016722068 -515.52931 0 1410600 -515.52931 -515.52931 -1.0643328e-05 8.503947e-05 -4.9546234e-05 -6.7423221e-05 -515.52931 0 1410700 -515.52931 -515.52931 -2.2665092e-06 -1.0381682e-06 3.3823094e-07 -6.0995904e-06 -515.52931 0 1410800 -515.52931 -515.52931 -1.9586022e-08 -1.02824e-07 3.0764054e-08 1.3301882e-08 -515.52931 0 1410826 -515.52931 -515.52931 -1.4004285e-08 -1.507617e-08 -1.5829646e-08 -1.1107037e-08 -515.52931 0 Loop time of 0.873202 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 = -515.526220508 -515.52930985 -515.52930985 Force two-norm initial, final = 1.16186 2.19688e-11 Force max component initial, final = 0.807501 1.24852e-11 Final line search alpha, max atom move = 1 1.24852e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73577 | 0.73577 | 0.73577 | 0.0 | 84.26 Neigh | 0.032181 | 0.032181 | 0.032181 | 0.0 | 3.69 Comm | 0.025777 | 0.025777 | 0.025777 | 0.0 | 2.95 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.09 Other | | 0.07849 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 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 : 1410826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410826 -515.43444 -515.43444 264.00507 -695.96619 545.96078 942.02063 -515.43444 0 1410900 -515.43724 -515.43724 4.4271331 34.513198 -14.020798 -7.2110006 -515.43724 0 1411000 -515.43725 -515.43725 -0.072103749 -0.77592991 1.4271984 -0.86757974 -515.43725 0 1411100 -515.43725 -515.43725 0.00068139855 0.0014316429 -0.0080849173 0.00869747 -515.43725 0 1411200 -515.43725 -515.43725 5.8239265e-06 7.9744142e-05 -7.248115e-05 1.0208787e-05 -515.43725 0 1411300 -515.43725 -515.43725 9.5677355e-08 4.5219257e-07 -3.0697828e-07 1.4181778e-07 -515.43725 0 1411304 -515.43725 -515.43725 5.2230725e-09 2.0003189e-08 -1.6314033e-08 1.1980061e-08 -515.43725 0 Loop time of 0.534461 on 1 procs for 478 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 = -515.434435353 -515.43724675 -515.43724675 Force two-norm initial, final = 1.06562 1.12503e-10 Force max component initial, final = 0.743192 2.52057e-11 Final line search alpha, max atom move = 1 2.52057e-11 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44229 | 0.44229 | 0.44229 | 0.0 | 82.75 Neigh | 0.028792 | 0.028792 | 0.028792 | 0.0 | 5.39 Comm | 0.01613 | 0.01613 | 0.01613 | 0.0 | 3.02 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.08 Other | | 0.04669 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20166 ave 20166 max 20166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20166 Ave neighs/atom = 173.845 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 : 1411304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411304 -515.34446 -515.34446 332.54288 -412.00669 463.07152 946.56381 -515.34446 0 1411400 -515.34709 -515.34709 -1.0068191 -6.7503544 1.6478596 2.0820376 -515.34709 0 1411500 -515.3471 -515.3471 -0.49146056 0.33666202 -0.51378824 -1.2972555 -515.3471 0 1411600 -515.3471 -515.3471 -0.12307125 -0.51319095 -0.018052703 0.1620299 -515.3471 0 1411700 -515.3471 -515.3471 -0.11231761 0.16052626 0.53426379 -1.0317429 -515.3471 0 1411800 -515.3471 -515.3471 -0.0018914486 -8.5812053e-05 -0.0025757671 -0.0030127665 -515.3471 0 1411900 -515.3471 -515.3471 -1.549739e-05 -3.5260288e-05 3.8440469e-05 -4.9672351e-05 -515.3471 0 1411925 -515.3471 -515.3471 5.0228205e-05 2.1295379e-05 7.1982635e-05 5.74066e-05 -515.3471 0 Loop time of 0.796307 on 1 procs for 621 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 = -515.344463258 -515.347096304 -515.347096304 Force two-norm initial, final = 0.942504 8.24892e-08 Force max component initial, final = 0.746851 5.67948e-08 Final line search alpha, max atom move = 1 5.67948e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67954 | 0.67954 | 0.67954 | 0.0 | 85.34 Neigh | 0.021679 | 0.021679 | 0.021679 | 0.0 | 2.72 Comm | 0.032676 | 0.032676 | 0.032676 | 0.0 | 4.10 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.08 Other | | 0.06167 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20318 ave 20318 max 20318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20318 Ave neighs/atom = 175.155 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 : 1411925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411925 -515.43808 -515.43808 -318.17989 -6.0703841 161.76254 -1110.2318 -515.43808 0 1412000 -515.44148 -515.44148 -7.2654184 21.260894 -67.443389 24.386241 -515.44148 0 1412100 -515.4415 -515.4415 -0.76953669 -0.92509448 0.4813008 -1.8648164 -515.4415 0 1412200 -515.4415 -515.4415 -0.61067563 0.16982328 -1.1006474 -0.9012028 -515.4415 0 1412300 -515.4415 -515.4415 -2.9460597e-05 0.00012228661 -0.00018979427 -2.0874126e-05 -515.4415 0 1412400 -515.4415 -515.4415 1.2254073e-07 2.1482325e-06 -2.2774132e-06 4.9680288e-07 -515.4415 0 1412488 -515.4415 -515.4415 -7.6645064e-09 4.6246617e-09 -1.5345211e-08 -1.227297e-08 -515.4415 0 Loop time of 0.976727 on 1 procs for 563 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 = -515.438084529 -515.441495792 -515.441495792 Force two-norm initial, final = 0.941783 1.8618e-11 Force max component initial, final = 0.87611 1.21056e-11 Final line search alpha, max atom move = 1 1.21056e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79319 | 0.79319 | 0.79319 | 0.0 | 81.21 Neigh | 0.047077 | 0.047077 | 0.047077 | 0.0 | 4.82 Comm | 0.070301 | 0.070301 | 0.070301 | 0.0 | 7.20 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.07 Other | | 0.06538 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20322 ave 20322 max 20322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20322 Ave neighs/atom = 175.19 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 : 1412488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412488 -515.35758 -515.35758 444.92862 -11.051767 414.85107 930.98656 -515.35758 0 1412500 -515.35969 -515.35969 226.14148 107.66797 36.62954 534.12692 -515.35969 0 1412600 -515.35991 -515.35991 -8.9095901 3.7552412 -0.71448795 -29.769523 -515.35991 0 1412700 -515.35992 -515.35992 4.1627446 0.12129194 3.6754823 8.6914595 -515.35992 0 1412800 -515.35992 -515.35992 -0.26746877 0.74348878 1.4254829 -2.971378 -515.35992 0 1412900 -515.35992 -515.35992 -0.082368587 -0.047461417 -0.11520122 -0.084443121 -515.35992 0 1413000 -515.35992 -515.35992 2.5082698e-05 0.00086193062 0.00090125078 -0.0016879333 -515.35992 0 1413100 -515.35992 -515.35992 5.9707982e-05 2.3596016e-05 0.00010220378 5.3324153e-05 -515.35992 0 1413200 -515.35992 -515.35992 1.8342222e-08 4.8430389e-07 2.8385979e-07 -7.1313701e-07 -515.35992 0 1413257 -515.35992 -515.35992 -1.0224067e-08 -1.1048698e-07 2.8680217e-08 5.1134561e-08 -515.35992 0 Loop time of 1.17359 on 1 procs for 769 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 = -515.35758136 -515.359919402 -515.359919402 Force two-norm initial, final = 0.849946 1.04275e-10 Force max component initial, final = 0.734563 8.71957e-11 Final line search alpha, max atom move = 1 8.71957e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94292 | 0.94292 | 0.94292 | 0.0 | 80.34 Neigh | 0.054019 | 0.054019 | 0.054019 | 0.0 | 4.60 Comm | 0.079544 | 0.079544 | 0.079544 | 0.0 | 6.78 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.07 Other | | 0.09609 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20310 ave 20310 max 20310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20310 Ave neighs/atom = 175.086 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 : 1413257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413257 -515.29066 -515.29066 511.49398 268.39694 319.19565 946.88935 -515.29066 0 1413300 -515.2926 -515.2926 0.021668044 -1.6508954 3.8425719 -2.1266724 -515.2926 0 1413400 -515.29265 -515.29265 0.029503756 -0.57086972 0.15040338 0.50897761 -515.29265 0 1413500 -515.29265 -515.29265 0.11053334 0.42858065 -0.20698371 0.11000309 -515.29265 0 1413600 -515.29265 -515.29265 0.0043206174 0.034183802 -0.038601983 0.017380033 -515.29265 0 1413700 -515.29265 -515.29265 -0.00011458292 0.0002504843 0.00039816425 -0.00099239732 -515.29265 0 1413743 -515.29265 -515.29265 1.5046985e-06 1.1525963e-06 1.4317263e-06 1.9297728e-06 -515.29265 0 Loop time of 0.578195 on 1 procs for 486 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 = -515.290659781 -515.292650204 -515.292650204 Force two-norm initial, final = 0.85027 2.17483e-08 Force max component initial, final = 0.747263 4.73771e-09 Final line search alpha, max atom move = 1 4.73771e-09 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4836 | 0.4836 | 0.4836 | 0.0 | 83.64 Neigh | 0.0261 | 0.0261 | 0.0261 | 0.0 | 4.51 Comm | 0.016985 | 0.016985 | 0.016985 | 0.0 | 2.94 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.08 Other | | 0.05092 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20314 ave 20314 max 20314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20314 Ave neighs/atom = 175.121 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 : 1413743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413743 -515.24554 -515.24554 437.67626 310.84135 199.75187 802.43556 -515.24554 0 1413800 -515.24673 -515.24673 61.730712 69.167053 60.234096 55.790986 -515.24673 0 1413900 -515.24675 -515.24675 -0.027700833 -0.14597746 -0.11143388 0.17430884 -515.24675 0 1414000 -515.24675 -515.24675 -0.0093176958 -0.052184958 -0.026660539 0.050892409 -515.24675 0 1414100 -515.24675 -515.24675 0.00019971183 0.00063393909 -0.0057941903 0.0057593867 -515.24675 0 1414115 -515.24675 -515.24675 2.7662509e-05 0.00045202813 0.00064720672 -0.0010162473 -515.24675 0 Loop time of 0.403263 on 1 procs for 372 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 = -515.245544392 -515.2467519 -515.2467519 Force two-norm initial, final = 0.717756 1.29518e-06 Force max component initial, final = 0.633424 8.02254e-07 Final line search alpha, max atom move = 1 8.02254e-07 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33841 | 0.33841 | 0.33841 | 0.0 | 83.92 Neigh | 0.016408 | 0.016408 | 0.016408 | 0.0 | 4.07 Comm | 0.012055 | 0.012055 | 0.012055 | 0.0 | 2.99 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.09 Other | | 0.03595 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1414115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414115 -515.22854 -515.22854 240.44904 174.41146 47.82249 499.11318 -515.22854 0 1414200 -515.22898 -515.22898 0.078686233 1.2029403 -1.1440559 0.17717422 -515.22898 0 1414300 -515.22898 -515.22898 -2.2946367 -1.4297793 -3.3346802 -2.1194505 -515.22898 0 1414400 -515.22898 -515.22898 0.048932905 -0.44960674 0.37622663 0.22017883 -515.22898 0 1414500 -515.22898 -515.22898 0.0020215333 -0.091080825 0.10619322 -0.0090477918 -515.22898 0 1414600 -515.22898 -515.22898 0.0066806231 0.019716016 0.0041791827 -0.0038533289 -515.22898 0 1414700 -515.22898 -515.22898 0.0016468592 0.0026685389 0.00023800613 0.0020340327 -515.22898 0 1414800 -515.22898 -515.22898 1.6132144e-05 1.0952693e-05 1.7364403e-05 2.0079337e-05 -515.22898 0 1414862 -515.22898 -515.22898 -4.8387914e-07 -4.2303945e-07 -4.3007735e-07 -5.9852063e-07 -515.22898 0 Loop time of 0.822609 on 1 procs for 747 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 = -515.228544985 -515.228982709 -515.228982709 Force two-norm initial, final = 0.428271 1.75472e-09 Force max component initial, final = 0.394077 4.7257e-10 Final line search alpha, max atom move = 1 4.7257e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70719 | 0.70719 | 0.70719 | 0.0 | 85.97 Neigh | 0.013743 | 0.013743 | 0.013743 | 0.0 | 1.67 Comm | 0.02426 | 0.02426 | 0.02426 | 0.0 | 2.95 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.09 Other | | 0.07651 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1414862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414862 -515.24035 -515.24035 -12.219425 -35.713487 -104.16695 103.22216 -515.24035 0 1414900 -515.24057 -515.24057 -21.363118 -17.299427 -27.44178 -19.348147 -515.24057 0 1415000 -515.24059 -515.24059 0.17961894 -5.0030017 -3.1480697 8.6899282 -515.24059 0 1415100 -515.24059 -515.24059 -8.4547787 -4.9956292 -7.0301734 -13.338534 -515.24059 0 1415200 -515.2406 -515.2406 1.5884523 4.929111 5.0439728 -5.207727 -515.2406 0 1415300 -515.2406 -515.2406 0.23155056 0.054662194 -0.55621819 1.1962077 -515.2406 0 1415400 -515.2406 -515.2406 0.034211066 -0.0096152821 -0.019984477 0.13223296 -515.2406 0 1415500 -515.2406 -515.2406 0.011741556 -0.0021096194 0.0091630724 0.028171215 -515.2406 0 1415600 -515.2406 -515.2406 -0.00010827378 -0.0017555827 -0.0010934462 0.0025242076 -515.2406 0 1415700 -515.2406 -515.2406 4.3896556e-07 1.2667878e-06 -5.7718955e-07 6.2729846e-07 -515.2406 0 1415770 -515.2406 -515.2406 1.1806315e-09 1.8934309e-09 -1.9636833e-09 3.612147e-09 -515.2406 0 Loop time of 0.992696 on 1 procs for 908 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 = -515.240354738 -515.240598272 -515.240598272 Force two-norm initial, final = 0.144862 1.87838e-11 Force max component initial, final = 0.082256 5.08619e-12 Final line search alpha, max atom move = 1 5.08619e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83971 | 0.83971 | 0.83971 | 0.0 | 84.59 Neigh | 0.033939 | 0.033939 | 0.033939 | 0.0 | 3.42 Comm | 0.029335 | 0.029335 | 0.029335 | 0.0 | 2.96 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.09 Other | | 0.08861 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 1415770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415770 -515.27455 -515.27455 -273.37383 -263.75595 -245.51335 -310.8522 -515.27455 0 1415800 -515.27525 -515.27525 4.8700968 -20.426946 25.055319 9.9819175 -515.27525 0 1415900 -515.27528 -515.27528 -0.3021774 -4.0454864 6.1567126 -3.0177585 -515.27528 0 1416000 -515.27529 -515.27529 -0.88970136 -0.11988397 -0.71932856 -1.8298916 -515.27529 0 1416100 -515.27529 -515.27529 -0.040815577 -0.056523768 -0.11680688 0.050883921 -515.27529 0 1416200 -515.27529 -515.27529 -0.0246599 -0.019764426 -0.0086627883 -0.045552487 -515.27529 0 1416300 -515.27529 -515.27529 2.3513801e-06 2.0413364e-06 1.6900732e-06 3.3227307e-06 -515.27529 0 1416340 -515.27529 -515.27529 3.6778298e-07 4.5828133e-07 2.323533e-07 4.127143e-07 -515.27529 0 Loop time of 0.679256 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 = -515.274550144 -515.275286829 -515.275286829 Force two-norm initial, final = 0.406889 6.57054e-10 Force max component initial, final = 0.245464 3.61863e-10 Final line search alpha, max atom move = 1 3.61863e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56923 | 0.56923 | 0.56923 | 0.0 | 83.80 Neigh | 0.027569 | 0.027569 | 0.027569 | 0.0 | 4.06 Comm | 0.020202 | 0.020202 | 0.020202 | 0.0 | 2.97 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.09 Other | | 0.06148 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20238 ave 20238 max 20238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20238 Ave neighs/atom = 174.466 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 : 1416340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416340 -515.32393 -515.32393 -420.90143 -306.49601 -353.3276 -602.88068 -515.32393 0 1416400 -515.32541 -515.32541 -16.165068 -18.088903 -12.874173 -17.532127 -515.32541 0 1416500 -515.32543 -515.32543 0.83167575 1.8118401 1.8111699 -1.1279827 -515.32543 0 1416600 -515.32543 -515.32543 1.375383 1.3302133 1.4604799 1.335456 -515.32543 0 1416700 -515.32543 -515.32543 -0.57665758 -0.55774436 -0.48572044 -0.68650795 -515.32543 0 1416800 -515.32543 -515.32543 0.093390194 -0.16449335 0.043461489 0.40120244 -515.32543 0 1416900 -515.32543 -515.32543 -0.0063954051 -0.0061818838 -0.019850589 0.0068462569 -515.32543 0 1416940 -515.32543 -515.32543 0.029874971 0.029590509 0.038071028 0.021963375 -515.32543 0 Loop time of 0.690145 on 1 procs for 600 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 = -515.323931588 -515.325426118 -515.325426118 Force two-norm initial, final = 0.640475 5.69891e-05 Force max component initial, final = 0.475996 3.00528e-05 Final line search alpha, max atom move = 1 3.00528e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58699 | 0.58699 | 0.58699 | 0.0 | 85.05 Neigh | 0.02335 | 0.02335 | 0.02335 | 0.0 | 3.38 Comm | 0.019817 | 0.019817 | 0.019817 | 0.0 | 2.87 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.08 Other | | 0.05927 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 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 : 1416940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416940 -515.38392 -515.38392 -434.87214 -106.57239 -432.2039 -765.84013 -515.38392 0 1417000 -515.38598 -515.38598 25.424174 72.033961 35.962015 -31.723454 -515.38598 0 1417100 -515.38601 -515.38601 -16.579884 -2.3566775 -0.52553273 -46.857443 -515.38601 0 1417200 -515.38602 -515.38602 -0.36782189 0.89834027 1.3162191 -3.318025 -515.38602 0 1417300 -515.38602 -515.38602 -0.12918599 -0.08417821 -0.00089557736 -0.30248419 -515.38602 0 1417400 -515.38602 -515.38602 -0.14522296 -0.17374796 0.042796127 -0.30471704 -515.38602 0 1417500 -515.38602 -515.38602 -0.10380736 -0.18137028 -0.09320524 -0.036846543 -515.38602 0 1417600 -515.38602 -515.38602 -0.00064271969 -0.028961749 0.000580313 0.026453277 -515.38602 0 1417612 -515.38602 -515.38602 -0.0070104052 0.0011257002 -0.0091081203 -0.013048795 -515.38602 0 Loop time of 0.957372 on 1 procs for 672 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 = -515.383915388 -515.386017795 -515.386017795 Force two-norm initial, final = 0.743247 1.38351e-05 Force max component initial, final = 0.604527 1.02994e-05 Final line search alpha, max atom move = 1 1.02994e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73421 | 0.73421 | 0.73421 | 0.0 | 76.69 Neigh | 0.081906 | 0.081906 | 0.081906 | 0.0 | 8.56 Comm | 0.026505 | 0.026505 | 0.026505 | 0.0 | 2.77 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.012913 | 0.012913 | 0.012913 | 0.0 | 1.35 Other | | 0.1017 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20258 ave 20258 max 20258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20258 Ave neighs/atom = 174.638 Neighbor list builds = 152 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417612 -515.45042 -515.45042 -382.48826 211.41304 -508.638 -850.23981 -515.45042 0 1417700 -515.45286 -515.45286 -14.710312 -29.626181 -3.1092079 -11.395547 -515.45286 0 1417800 -515.4529 -515.4529 16.054162 3.4545625 3.2640584 41.443866 -515.4529 0 1417900 -515.45291 -515.45291 -2.6206978 -1.531787 -1.4631341 -4.8671722 -515.45291 0 1418000 -515.45291 -515.45291 -0.32840899 0.63383627 0.25152742 -1.8705907 -515.45291 0 1418100 -515.45291 -515.45291 0.16944764 0.16545932 0.11114379 0.23173981 -515.45291 0 1418200 -515.45291 -515.45291 0.071618792 0.045559631 0.27781447 -0.10851772 -515.45291 0 1418300 -515.45291 -515.45291 0.012552837 0.073105903 -0.19612326 0.16067587 -515.45291 0 1418400 -515.45291 -515.45291 0.003987257 0.0034432097 0.0053833967 0.0031351647 -515.45291 0 1418500 -515.45291 -515.45291 2.12427e-06 -1.4011136e-05 2.1091604e-05 -7.0765839e-07 -515.45291 0 1418600 -515.45291 -515.45291 4.9545152e-07 1.3034451e-06 -8.9486381e-07 1.0777733e-06 -515.45291 0 1418670 -515.45291 -515.45291 -2.8135754e-08 8.7173832e-08 -8.5130932e-08 -8.6450161e-08 -515.45291 0 Loop time of 1.23448 on 1 procs for 1058 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 = -515.450419132 -515.45290619 -515.45290619 Force two-norm initial, final = 0.842651 1.23392e-10 Force max component initial, final = 0.670996 6.87726e-11 Final line search alpha, max atom move = 1 6.87726e-11 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0053 | 1.0053 | 1.0053 | 0.0 | 81.44 Neigh | 0.085145 | 0.085145 | 0.085145 | 0.0 | 6.90 Comm | 0.037788 | 0.037788 | 0.037788 | 0.0 | 3.06 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.09 Other | | 0.105 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 Neighbor list builds = 166 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418670 -515.51837 -515.51837 -323.22705 500.32063 -583.17129 -886.83048 -515.51837 0 1418700 -515.52093 -515.52093 -5.8706823 4.5781355 18.559604 -40.749786 -515.52093 0 1418800 -515.52105 -515.52105 5.3357962 -2.274919 6.8221117 11.460196 -515.52105 0 1418900 -515.52107 -515.52107 -1.3796062 -2.1504818 -3.8139571 1.8256202 -515.52107 0 1419000 -515.52107 -515.52107 -0.35066418 -0.16701847 -0.24063585 -0.64433823 -515.52107 0 1419100 -515.52107 -515.52107 -0.024288058 0.056533041 0.069267719 -0.19866494 -515.52107 0 1419200 -515.52107 -515.52107 -0.0013153697 -0.0088865893 0.013315898 -0.0083754172 -515.52107 0 1419300 -515.52107 -515.52107 -4.6576121e-05 -9.5770569e-05 -2.5094921e-05 -1.8862872e-05 -515.52107 0 1419400 -515.52107 -515.52107 -1.112936e-07 2.0058171e-06 -1.7699637e-06 -5.6973428e-07 -515.52107 0 1419465 -515.52107 -515.52107 -1.3186806e-08 -1.6784365e-08 -1.9410883e-08 -3.3651686e-09 -515.52107 0 Loop time of 0.975305 on 1 procs for 795 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 = -515.5183683 -515.521071025 -515.521071025 Force two-norm initial, final = 0.963058 5.35591e-11 Force max component initial, final = 0.699727 1.53159e-11 Final line search alpha, max atom move = 1 1.53159e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79754 | 0.79754 | 0.79754 | 0.0 | 81.77 Neigh | 0.047621 | 0.047621 | 0.047621 | 0.0 | 4.88 Comm | 0.028473 | 0.028473 | 0.028473 | 0.0 | 2.92 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.08 Other | | 0.1007 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 1419465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419465 -515.58122 -515.58122 -312.47489 609.77643 -656.28301 -890.91808 -515.58122 0 1419500 -515.58386 -515.58386 -60.633497 -77.693591 27.071857 -131.27876 -515.58386 0 1419600 -515.584 -515.584 0.85179218 -5.0404201 -2.0143817 9.6101784 -515.584 0 1419700 -515.584 -515.584 0.71907227 1.7155687 1.589731 -1.1480829 -515.584 0 1419800 -515.584 -515.584 -0.34981612 -1.1334656 -1.1444528 1.22847 -515.584 0 1419900 -515.584 -515.584 -0.010123369 -0.0072759948 -0.036080654 0.01298654 -515.584 0 1420000 -515.584 -515.584 -0.0020138604 -0.0018625978 -0.0027973208 -0.0013816627 -515.584 0 1420100 -515.584 -515.584 2.4337368e-05 2.7686681e-05 2.0102052e-05 2.5223372e-05 -515.584 0 1420119 -515.584 -515.584 -3.6029335e-05 -5.2618514e-05 -3.0791846e-05 -2.4677647e-05 -515.584 0 Loop time of 0.789005 on 1 procs for 654 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 = -515.581217503 -515.584000486 -515.584000486 Force two-norm initial, final = 1.02923 5.4151e-08 Force max component initial, final = 0.702819 4.14872e-08 Final line search alpha, max atom move = 1 4.14872e-08 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63396 | 0.63396 | 0.63396 | 0.0 | 80.35 Neigh | 0.051162 | 0.051162 | 0.051162 | 0.0 | 6.48 Comm | 0.038733 | 0.038733 | 0.038733 | 0.0 | 4.91 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.08 Other | | 0.06436 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 1420119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420119 -515.62985 -515.62985 -327.71933 528.28565 -676.05981 -835.38382 -515.62985 0 1420200 -515.63235 -515.63235 2.5897473 10.543651 2.1490948 -4.9235036 -515.63235 0 1420300 -515.63236 -515.63236 2.8289172 6.9445248 -0.841613 2.3838397 -515.63236 0 1420400 -515.63236 -515.63236 -2.0832617 -3.9297783 0.57874936 -2.898756 -515.63236 0 1420500 -515.63236 -515.63236 -0.13183068 -0.18386977 -0.24587482 0.03425255 -515.63236 0 1420600 -515.63236 -515.63236 0.03376997 0.04689111 0.014861889 0.039556911 -515.63236 0 1420700 -515.63236 -515.63236 0.00039167472 0.00061218935 0.00046580695 9.7027853e-05 -515.63236 0 1420800 -515.63236 -515.63236 1.901374e-07 -4.0423318e-06 5.5177281e-06 -9.0498417e-07 -515.63236 0 Loop time of 0.831659 on 1 procs for 681 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 = -515.629848057 -515.63236233 -515.63236233 Force two-norm initial, final = 0.973473 8.49723e-09 Force max component initial, final = 0.658882 4.35217e-09 Final line search alpha, max atom move = 1 4.35217e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7038 | 0.7038 | 0.7038 | 0.0 | 84.63 Neigh | 0.029362 | 0.029362 | 0.029362 | 0.0 | 3.53 Comm | 0.023978 | 0.023978 | 0.023978 | 0.0 | 2.88 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.09 Other | | 0.07364 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 Neighbor list builds = 59 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 : 1420800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420800 -515.65182 -515.65182 -220.01214 480.83232 -605.64097 -535.22777 -515.65182 0 1420900 -515.65317 -515.65317 12.868434 8.8049167 -7.3627197 37.163105 -515.65317 0 1421000 -515.65319 -515.65319 13.859302 16.231934 16.858808 8.4871639 -515.65319 0 1421100 -515.6532 -515.6532 6.3143098 9.4055022 3.5388073 5.9986199 -515.6532 0 1421200 -515.6532 -515.6532 0.10653345 0.077608193 0.090009648 0.1519825 -515.6532 0 1421300 -515.6532 -515.6532 0.01947833 -0.037301329 0.055172941 0.040563379 -515.6532 0 1421400 -515.6532 -515.6532 0.0029740109 0.0043896444 -0.0023777128 0.0069101012 -515.6532 0 1421474 -515.6532 -515.6532 0.0025258222 0.0096557018 -0.0047737637 0.0026955284 -515.6532 0 Loop time of 0.877152 on 1 procs for 674 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 = -515.651823127 -515.653198759 -515.653198759 Force two-norm initial, final = 0.759983 8.81844e-06 Force max component initial, final = 0.47758 7.61072e-06 Final line search alpha, max atom move = 1 7.61072e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66894 | 0.66894 | 0.66894 | 0.0 | 76.26 Neigh | 0.10838 | 0.10838 | 0.10838 | 0.0 | 12.36 Comm | 0.02805 | 0.02805 | 0.02805 | 0.0 | 3.20 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.08 Other | | 0.07095 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20062 ave 20062 max 20062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20062 Ave neighs/atom = 172.948 Neighbor list builds = 168 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421474 -515.62999 -515.62999 145.18091 612.76566 -454.8221 277.59917 -515.62999 0 1421500 -515.63124 -515.63124 -5.4141519 -3.4179595 -12.739029 -0.085466902 -515.63124 0 1421600 -515.63137 -515.63137 0.46525002 0.1797853 -0.1110328 1.3269976 -515.63137 0 1421700 -515.63138 -515.63138 1.0089705 -1.8520422 4.8920839 -0.013130335 -515.63138 0 1421800 -515.63138 -515.63138 -0.071231233 -0.26384435 -0.29172198 0.34187262 -515.63138 0 1421900 -515.63138 -515.63138 -0.026670294 -0.041754445 -0.060584297 0.022327859 -515.63138 0 1422000 -515.63138 -515.63138 -0.021462919 0.027599936 0.010346421 -0.10233512 -515.63138 0 1422100 -515.63138 -515.63138 -0.0022460575 -0.0041845073 -0.0036903629 0.0011366976 -515.63138 0 1422200 -515.63138 -515.63138 -7.0523546e-05 -6.5919451e-05 -7.2005502e-05 -7.3645685e-05 -515.63138 0 1422300 -515.63138 -515.63138 1.8444356e-08 1.2807149e-08 8.0070213e-10 4.1725216e-08 -515.63138 0 1422400 -515.63138 -515.63138 -4.041143e-09 -2.5938244e-09 -4.6179244e-09 -4.9116803e-09 -515.63138 0 1422404 -515.63138 -515.63138 -4.107857e-09 3.5320697e-09 -1.1532089e-08 -4.3235515e-09 -515.63138 0 Loop time of 1.16682 on 1 procs for 930 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 = -515.629986329 -515.631383498 -515.631383498 Force two-norm initial, final = 0.666468 1.28614e-11 Force max component initial, final = 0.48313 9.09524e-12 Final line search alpha, max atom move = 1 9.09524e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99117 | 0.99117 | 0.99117 | 0.0 | 84.95 Neigh | 0.038342 | 0.038342 | 0.038342 | 0.0 | 3.29 Comm | 0.030684 | 0.030684 | 0.030684 | 0.0 | 2.63 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.08 Other | | 0.1055 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 1422404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422404 -515.55652 -515.55652 600.06139 759.36465 -287.77128 1328.5908 -515.55652 0 1422500 -515.56211 -515.56211 -6.3378215 7.4795515 -18.384814 -8.1082014 -515.56211 0 1422600 -515.56212 -515.56212 -1.4903268 -5.2774769 -4.2059619 5.0124584 -515.56212 0 1422700 -515.56213 -515.56213 -0.19242499 -0.32606683 -0.26753311 0.016324983 -515.56213 0 1422800 -515.56213 -515.56213 -0.0051749591 0.023068062 0.12527282 -0.16386576 -515.56213 0 1422880 -515.56213 -515.56213 0.0097023154 -0.014200631 0.046170634 -0.0028630563 -515.56213 0 Loop time of 0.608179 on 1 procs for 476 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 = -515.55651938 -515.562126757 -515.562126757 Force two-norm initial, final = 1.28926 4.59152e-05 Force max component initial, final = 1.04759 3.64239e-05 Final line search alpha, max atom move = 1 3.64239e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50202 | 0.50202 | 0.50202 | 0.0 | 82.55 Neigh | 0.043458 | 0.043458 | 0.043458 | 0.0 | 7.15 Comm | 0.016044 | 0.016044 | 0.016044 | 0.0 | 2.64 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.08 Other | | 0.04608 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20058 ave 20058 max 20058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20058 Ave neighs/atom = 172.914 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 : 1422880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422880 -515.44464 -515.44464 831.83366 715.577 -178.71682 1958.6408 -515.44464 0 1422900 -515.45396 -515.45396 -47.002759 -67.745407 -65.675116 -7.5877543 -515.45396 0 1423000 -515.45493 -515.45493 -6.6136085 -31.14543 5.126314 6.1782905 -515.45493 0 1423100 -515.45493 -515.45493 0.96318408 3.4965731 -2.7592137 2.1521929 -515.45493 0 1423200 -515.45493 -515.45493 0.013820192 0.019063338 0.026392222 -0.0039949821 -515.45493 0 1423267 -515.45493 -515.45493 -0.000852465 -0.0010967028 -0.0008927625 -0.00056792967 -515.45493 0 Loop time of 0.463324 on 1 procs for 387 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 = -515.44463601 -515.454934917 -515.454934917 Force two-norm initial, final = 1.74042 1.26495e-06 Force max component initial, final = 1.54485 8.65285e-07 Final line search alpha, max atom move = 1 8.65285e-07 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36792 | 0.36792 | 0.36792 | 0.0 | 79.41 Neigh | 0.041926 | 0.041926 | 0.041926 | 0.0 | 9.05 Comm | 0.014522 | 0.014522 | 0.014522 | 0.0 | 3.13 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.09 Other | | 0.03846 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 1423267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423267 -515.30848 -515.30848 825.67034 476.42379 -149.7116 2150.2988 -515.30848 0 1423300 -515.31996 -515.31996 -82.554668 -67.918355 -56.717681 -123.02797 -515.31996 0 1423400 -515.32036 -515.32036 32.445055 28.834548 30.987695 37.51292 -515.32036 0 1423500 -515.32039 -515.32039 0.93220005 -3.6010772 -3.525728 9.9234054 -515.32039 0 1423600 -515.32039 -515.32039 0.66605423 -0.17929495 -0.031251376 2.208709 -515.32039 0 1423700 -515.32039 -515.32039 -0.0083236178 0.00060398146 -0.011960833 -0.013614002 -515.32039 0 1423800 -515.32039 -515.32039 -0.00024640057 -0.0017881122 0.0016586599 -0.0006097494 -515.32039 0 1423900 -515.32039 -515.32039 1.4362799e-05 1.0359153e-05 1.6087636e-05 1.6641608e-05 -515.32039 0 1424000 -515.32039 -515.32039 6.1555403e-08 1.0992076e-07 7.6180873e-08 -1.4354264e-09 -515.32039 0 Loop time of 1.0057 on 1 procs for 733 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 = -515.308476627 -515.320391774 -515.320391774 Force two-norm initial, final = 1.84789 1.5786e-10 Force max component initial, final = 1.6967 8.67665e-11 Final line search alpha, max atom move = 1 8.67665e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76355 | 0.76355 | 0.76355 | 0.0 | 75.92 Neigh | 0.12234 | 0.12234 | 0.12234 | 0.0 | 12.16 Comm | 0.04334 | 0.04334 | 0.04334 | 0.0 | 4.31 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.07 Other | | 0.07555 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 Neighbor list builds = 233 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424000 -515.15315 -515.15315 706.61334 103.6955 -153.00109 2169.1456 -515.15315 0 1424100 -515.1651 -515.1651 -27.299177 -32.500518 -15.618771 -33.778242 -515.1651 0 1424200 -515.16511 -515.16511 0.17575159 2.089654 -8.9096689 7.3472697 -515.16511 0 1424300 -515.16511 -515.16511 -0.32681469 0.010262558 -0.32343192 -0.6672747 -515.16511 0 1424366 -515.16511 -515.16511 -0.10100031 -0.069508641 -0.17704259 -0.056449688 -515.16511 0 Loop time of 0.563923 on 1 procs for 366 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 = -515.153150059 -515.165111882 -515.165111882 Force two-norm initial, final = 1.83245 0.000157345 Force max component initial, final = 1.71221 0.000139794 Final line search alpha, max atom move = 1 0.000139794 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46486 | 0.46486 | 0.46486 | 0.0 | 82.43 Neigh | 0.043105 | 0.043105 | 0.043105 | 0.0 | 7.64 Comm | 0.014973 | 0.014973 | 0.014973 | 0.0 | 2.66 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.08 Other | | 0.04048 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 77 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 : 1424366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424366 -514.98468 -514.98468 565.33278 -294.6814 -150.14269 2140.8224 -514.98468 0 1424400 -514.99598 -514.99598 90.891426 69.644117 85.987969 117.04219 -514.99598 0 1424500 -514.99635 -514.99635 -2.5676674 -1.052599 -3.0087703 -3.6416329 -514.99635 0 1424600 -514.99635 -514.99635 1.8995606 -0.17298779 1.1000893 4.7715803 -514.99635 0 1424700 -514.99635 -514.99635 -0.041208145 0.23115291 -0.84017647 0.48539913 -514.99635 0 1424800 -514.99635 -514.99635 -0.25472791 -0.29370784 -0.29938621 -0.17108967 -514.99635 0 1424900 -514.99635 -514.99635 -0.02234066 0.023456117 0.020032742 -0.11051084 -514.99635 0 1425000 -514.99635 -514.99635 -0.28153166 -0.15037852 -0.16552668 -0.52868979 -514.99635 0 1425100 -514.99635 -514.99635 0.026836882 0.028243176 0.036879246 0.015388223 -514.99635 0 1425193 -514.99635 -514.99635 0.0011142424 0.0061593118 0.0018181613 -0.004634746 -514.99635 0 Loop time of 0.993745 on 1 procs for 827 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 = -514.984678542 -514.996350406 -514.996350406 Force two-norm initial, final = 1.82483 6.7977e-06 Force max component initial, final = 1.69037 4.86562e-06 Final line search alpha, max atom move = 1 4.86562e-06 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82423 | 0.82423 | 0.82423 | 0.0 | 82.94 Neigh | 0.054109 | 0.054109 | 0.054109 | 0.0 | 5.44 Comm | 0.02936 | 0.02936 | 0.02936 | 0.0 | 2.95 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.09 Other | | 0.08496 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 104 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 : 1425193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425193 -514.81277 -514.81277 465.1652 -615.13742 -115.7422 2126.3752 -514.81277 0 1425200 -514.82191 -514.82191 -35.40667 -140.83386 -104.0414 138.65525 -514.82191 0 1425300 -514.82425 -514.82425 -4.1814267 -6.0465668 -6.020319 -0.47739427 -514.82425 0 1425400 -514.82425 -514.82425 -0.20429735 0.10718943 -0.44146497 -0.27861652 -514.82425 0 1425500 -514.82425 -514.82425 -0.27964012 -0.50112519 -0.096299561 -0.2414956 -514.82425 0 1425600 -514.82425 -514.82425 -0.057216618 -0.038585904 -0.054538963 -0.078524987 -514.82425 0 1425658 -514.82425 -514.82425 -0.00064188245 -0.0023025127 -0.0027902002 0.0031670656 -514.82425 0 Loop time of 0.588517 on 1 procs for 465 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 = -514.812772423 -514.824247901 -514.824247901 Force two-norm initial, final = 1.85943 1.04831e-05 Force max component initial, final = 1.67937 2.53985e-06 Final line search alpha, max atom move = 1 2.53985e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.479 | 0.479 | 0.479 | 0.0 | 81.39 Neigh | 0.040054 | 0.040054 | 0.040054 | 0.0 | 6.81 Comm | 0.017925 | 0.017925 | 0.017925 | 0.0 | 3.05 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.08 Other | | 0.05093 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 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 : 1425658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425658 -514.65022 -514.65022 391.3012 -797.04685 -94.21738 2065.1678 -514.65022 0 1425700 -514.66046 -514.66046 -82.875523 5.0830177 -130.54236 -123.16722 -514.66046 0 1425800 -514.66083 -514.66083 1.7519571 2.7043223 0.32842729 2.2231216 -514.66083 0 1425900 -514.66083 -514.66083 -0.041044689 -0.29318319 0.058169525 0.1118796 -514.66083 0 1426000 -514.66083 -514.66083 -0.13130765 -0.088443718 -0.042461684 -0.26301754 -514.66083 0 1426100 -514.66083 -514.66083 0.00077601498 0.00073279852 0.00061359683 0.00098164957 -514.66083 0 1426200 -514.66083 -514.66083 4.3514132e-07 3.4081387e-07 4.4064357e-07 5.2396653e-07 -514.66083 0 1426244 -514.66083 -514.66083 3.6334506e-07 4.9177028e-07 3.7991905e-07 2.1834585e-07 -514.66083 0 Loop time of 0.714987 on 1 procs for 586 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 = -514.650216357 -514.660831587 -514.660831587 Force two-norm initial, final = 1.84901 5.23485e-10 Force max component initial, final = 1.63139 3.88687e-10 Final line search alpha, max atom move = 1 3.88687e-10 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59619 | 0.59619 | 0.59619 | 0.0 | 83.38 Neigh | 0.03541 | 0.03541 | 0.03541 | 0.0 | 4.95 Comm | 0.020988 | 0.020988 | 0.020988 | 0.0 | 2.94 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.09 Other | | 0.06162 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1426244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426244 -514.50627 -514.50627 336.37146 -785.77066 -114.05467 1908.9397 -514.50627 0 1426300 -514.51497 -514.51497 9.4128562 5.6218752 10.540085 12.076608 -514.51497 0 1426400 -514.51504 -514.51504 -0.93678319 1.4543313 -0.63156974 -3.6331112 -514.51504 0 1426500 -514.51504 -514.51504 1.9838602 2.5212609 1.7160933 1.7142264 -514.51504 0 1426600 -514.51504 -514.51504 -0.044910289 -0.016416095 -0.096077355 -0.022237416 -514.51504 0 1426700 -514.51504 -514.51504 3.1755948e-05 0.00043855606 0.00027123858 -0.00061452679 -514.51504 0 1426720 -514.51504 -514.51504 1.3152866e-05 9.6774095e-05 -2.0611002e-05 -3.6704494e-05 -514.51504 0 Loop time of 0.739102 on 1 procs for 476 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 = -514.506274052 -514.515042587 -514.515042587 Force two-norm initial, final = 1.72012 4.79183e-07 Force max component initial, final = 1.50831 1.27145e-07 Final line search alpha, max atom move = 1 1.27145e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57946 | 0.57946 | 0.57946 | 0.0 | 78.40 Neigh | 0.081142 | 0.081142 | 0.081142 | 0.0 | 10.98 Comm | 0.017421 | 0.017421 | 0.017421 | 0.0 | 2.36 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.07 Other | | 0.06045 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1426720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426720 -514.38362 -514.38362 344.85807 -569.09612 -121.99334 1725.6637 -514.38362 0 1426800 -514.39063 -514.39063 33.786814 37.124375 40.623897 23.612168 -514.39063 0 1426900 -514.39066 -514.39066 -0.72600825 -0.79394247 -0.69908244 -0.68499984 -514.39066 0 1427000 -514.39066 -514.39066 0.32170398 0.93112062 -0.093452295 0.12744361 -514.39066 0 1427100 -514.39066 -514.39066 -0.090351718 -0.09578319 -0.082707471 -0.092564493 -514.39066 0 1427200 -514.39066 -514.39066 -4.0097657e-06 1.5856399e-05 -5.4430201e-05 2.6544505e-05 -514.39066 0 1427300 -514.39066 -514.39066 -8.6098796e-07 -7.5589874e-07 -6.0267366e-07 -1.2243915e-06 -514.39066 0 1427304 -514.39066 -514.39066 -8.7688568e-08 1.014285e-06 -1.7449717e-06 4.67621e-07 -514.39066 0 Loop time of 0.697155 on 1 procs for 584 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 = -514.383623803 -514.390656112 -514.390656112 Force two-norm initial, final = 1.51665 1.65487e-09 Force max component initial, final = 1.36377 1.37929e-09 Final line search alpha, max atom move = 1 1.37929e-09 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57618 | 0.57618 | 0.57618 | 0.0 | 82.65 Neigh | 0.039233 | 0.039233 | 0.039233 | 0.0 | 5.63 Comm | 0.020788 | 0.020788 | 0.020788 | 0.0 | 2.98 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.09 Other | | 0.06023 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 1427304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427304 -514.28444 -514.28444 367.4699 -292.81032 -90.383959 1485.604 -514.28444 0 1427400 -514.28987 -514.28987 4.4591562 -3.6441345 0.1089974 16.912606 -514.28987 0 1427500 -514.28989 -514.28989 -3.3024064 -7.5245123 -4.160129 1.7774221 -514.28989 0 1427600 -514.28989 -514.28989 -1.4847864 1.2737743 0.19020159 -5.9183351 -514.28989 0 1427700 -514.28989 -514.28989 -0.01160813 -0.073658909 0.0042960528 0.034538465 -514.28989 0 1427800 -514.28989 -514.28989 -0.0052121877 -0.0083516726 -0.0044430224 -0.0028418681 -514.28989 0 1427900 -514.28989 -514.28989 -0.00012445422 -0.00021362827 0.00069361877 -0.00085335315 -514.28989 0 1427931 -514.28989 -514.28989 8.6761953e-05 -0.00013041859 0.00014170897 0.00024899547 -514.28989 0 Loop time of 0.779749 on 1 procs for 627 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 = -514.284440183 -514.28989242 -514.28989242 Force two-norm initial, final = 1.27139 2.73286e-07 Force max component initial, final = 1.1743 1.96805e-07 Final line search alpha, max atom move = 1 1.96805e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62275 | 0.62275 | 0.62275 | 0.0 | 79.87 Neigh | 0.066258 | 0.066258 | 0.066258 | 0.0 | 8.50 Comm | 0.024232 | 0.024232 | 0.024232 | 0.0 | 3.11 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.09 Other | | 0.06568 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 121 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 : 1427931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427931 -514.20892 -514.20892 324.09089 -113.5251 -57.767096 1143.5649 -514.20892 0 1428000 -514.21244 -514.21244 -3.4750402 -3.9030564 -7.4381539 0.91608952 -514.21244 0 1428100 -514.21246 -514.21246 -0.75111569 -0.20213349 -0.89239103 -1.1588226 -514.21246 0 1428200 -514.21246 -514.21246 -0.35210243 -0.10985529 -0.085442351 -0.86100965 -514.21246 0 1428300 -514.21246 -514.21246 0.025232934 0.031332797 0.13918879 -0.09482279 -514.21246 0 1428400 -514.21246 -514.21246 0.09460964 0.072122256 -0.066558325 0.27826499 -514.21246 0 1428500 -514.21246 -514.21246 0.024773842 0.051473539 0.0085127307 0.014335256 -514.21246 0 1428600 -514.21246 -514.21246 0.010628285 -0.033789221 0.041232732 0.024441344 -514.21246 0 1428700 -514.21246 -514.21246 -2.6686738e-05 0.0005564894 0.0002564962 -0.00089304581 -514.21246 0 1428800 -514.21246 -514.21246 5.4141491e-08 -1.4192514e-06 1.7123716e-06 -1.3069575e-07 -514.21246 0 1428869 -514.21246 -514.21246 1.674053e-08 1.4303359e-08 7.5052888e-08 -3.9134658e-08 -514.21246 0 Loop time of 1.27501 on 1 procs for 938 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 = -514.208920801 -514.212459199 -514.212459199 Force two-norm initial, final = 0.972736 6.82283e-11 Force max component initial, final = 0.904148 5.9352e-11 Final line search alpha, max atom move = 1 5.9352e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0702 | 1.0702 | 1.0702 | 0.0 | 83.94 Neigh | 0.030301 | 0.030301 | 0.030301 | 0.0 | 2.38 Comm | 0.031499 | 0.031499 | 0.031499 | 0.0 | 2.47 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.07 Other | | 0.1418 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1428869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428869 -514.15414 -514.15414 211.49547 -56.908703 -42.760718 734.15582 -514.15414 0 1428900 -514.15571 -514.15571 1.4886016 -1.1114299 -3.5955018 9.1727366 -514.15571 0 1429000 -514.15575 -514.15575 0.87431865 4.4495275 -0.87297747 -0.95359409 -514.15575 0 1429100 -514.15575 -514.15575 -0.020084295 0.013106802 0.20232793 -0.27568762 -514.15575 0 1429200 -514.15575 -514.15575 -0.00036124049 -0.0011521682 0.0021700056 -0.0021015588 -514.15575 0 1429300 -514.15575 -514.15575 1.7105142e-07 -2.8684406e-08 3.0556074e-07 2.3627792e-07 -514.15575 0 1429376 -514.15575 -514.15575 1.0520383e-08 4.0311676e-09 1.6510217e-08 1.1019765e-08 -514.15575 0 Loop time of 0.576778 on 1 procs for 507 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 = -514.15413512 -514.155745754 -514.155745754 Force two-norm initial, final = 0.630661 4.28831e-11 Force max component initial, final = 0.58057 1.3058e-11 Final line search alpha, max atom move = 1 1.3058e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48694 | 0.48694 | 0.48694 | 0.0 | 84.42 Neigh | 0.020757 | 0.020757 | 0.020757 | 0.0 | 3.60 Comm | 0.016968 | 0.016968 | 0.016968 | 0.0 | 2.94 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.09 Other | | 0.05147 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 1429376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429376 -514.11759 -514.11759 125.51969 -42.490893 -34.493874 453.54384 -514.11759 0 1429400 -514.1182 -514.1182 -44.003888 -30.5316 -73.110077 -28.369987 -514.1182 0 1429500 -514.11823 -514.11823 1.1302681 1.2789345 0.83911765 1.2727522 -514.11823 0 1429600 -514.11823 -514.11823 0.21346723 0.12013874 -0.33023811 0.85050107 -514.11823 0 1429700 -514.11823 -514.11823 -0.25436376 0.0039110809 -0.22463171 -0.54237066 -514.11823 0 1429800 -514.11823 -514.11823 0.0012103272 0.0083577477 0.0066025854 -0.011329352 -514.11823 0 1429900 -514.11823 -514.11823 8.9218183e-05 1.9023811e-05 0.00014733123 0.00010129951 -514.11823 0 1430000 -514.11823 -514.11823 1.234391e-07 -8.5000184e-07 1.0761824e-06 1.4413673e-07 -514.11823 0 1430050 -514.11823 -514.11823 2.2728087e-07 7.9794289e-08 3.6425229e-07 2.3779605e-07 -514.11823 0 Loop time of 0.762111 on 1 procs for 674 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 = -514.117593945 -514.118225321 -514.118225321 Force two-norm initial, final = 0.39161 3.5088e-10 Force max component initial, final = 0.358709 2.88111e-10 Final line search alpha, max atom move = 1 2.88111e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65664 | 0.65664 | 0.65664 | 0.0 | 86.16 Neigh | 0.018084 | 0.018084 | 0.018084 | 0.0 | 2.37 Comm | 0.021155 | 0.021155 | 0.021155 | 0.0 | 2.78 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.09 Other | | 0.06535 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1430050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430050 -514.10028 -514.10028 73.360823 -22.088896 -13.171166 255.34253 -514.10028 0 1430100 -514.10045 -514.10045 -7.8515394 -3.0128907 -12.118274 -8.4234532 -514.10045 0 1430200 -514.10045 -514.10045 -0.89980877 -0.22493498 -1.241116 -1.2333754 -514.10045 0 1430300 -514.10045 -514.10045 -0.90050584 -1.0543408 -1.4495577 -0.19761902 -514.10045 0 1430400 -514.10045 -514.10045 -0.82440138 -1.1660604 0.07897734 -1.3861211 -514.10045 0 1430500 -514.10045 -514.10045 -0.0028457887 0.0035575816 0.0012098579 -0.013304806 -514.10045 0 1430600 -514.10045 -514.10045 -0.00027919234 -0.0011882692 0.00085301921 -0.00050232705 -514.10045 0 1430700 -514.10045 -514.10045 -0.00012904695 -3.7428237e-05 -0.00022518754 -0.00012452507 -514.10045 0 1430800 -514.10045 -514.10045 -2.5510107e-08 -2.512059e-06 2.6294181e-06 -1.9388935e-07 -514.10045 0 1430850 -514.10045 -514.10045 -1.5020458e-08 -4.8487776e-08 -2.3648012e-08 2.7074415e-08 -514.10045 0 Loop time of 1.66754 on 1 procs for 800 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 = -514.100275485 -514.100451314 -514.100451314 Force two-norm initial, final = 0.217371 8.75986e-11 Force max component initial, final = 0.201966 3.83537e-11 Final line search alpha, max atom move = 1 3.83537e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5119 | 1.5119 | 1.5119 | 0.0 | 90.67 Neigh | 0.0113 | 0.0113 | 0.0113 | 0.0 | 0.68 Comm | 0.039168 | 0.039168 | 0.039168 | 0.0 | 2.35 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.05 Other | | 0.1041 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1430850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430850 -514.10312 -514.10312 48.268439 40.410767 27.920876 76.473674 -514.10312 0 1430900 -514.10315 -514.10315 -1.0017262 -0.58727787 -0.81124567 -1.606655 -514.10315 0 1431000 -514.10315 -514.10315 0.01623048 0.062836334 -0.021187499 0.0070426054 -514.10315 0 1431100 -514.10315 -514.10315 0.012496133 0.012343607 0.014809494 0.010335298 -514.10315 0 1431200 -514.10315 -514.10315 0.0055471193 0.010246767 0.0052706418 0.001123949 -514.10315 0 1431300 -514.10315 -514.10315 -3.5154254e-07 -5.383267e-09 -6.3258932e-07 -4.1665505e-07 -514.10315 0 1431383 -514.10315 -514.10315 -2.7452535e-09 -1.0535259e-08 -3.3398215e-09 5.63932e-09 -514.10315 0 Loop time of 0.530718 on 1 procs for 533 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 = -514.10311723 -514.103154107 -514.103154107 Force two-norm initial, final = 0.0814853 1.96046e-11 Force max component initial, final = 0.0604905 8.33348e-12 Final line search alpha, max atom move = 1 8.33348e-12 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46159 | 0.46159 | 0.46159 | 0.0 | 86.97 Neigh | 0.0070751 | 0.0070751 | 0.0070751 | 0.0 | 1.33 Comm | 0.014868 | 0.014868 | 0.014868 | 0.0 | 2.80 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.09 Other | | 0.04664 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4405 ave 4405 max 4405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1431383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431383 -514.12635 -514.12635 -22.451922 47.70412 54.263352 -169.32324 -514.12635 0 1431400 -514.12657 -514.12657 -10.805701 -15.740959 10.053719 -26.729863 -514.12657 0 1431500 -514.12658 -514.12658 3.5225728 7.1698802 2.8342754 0.56356278 -514.12658 0 1431600 -514.12658 -514.12658 1.8851133 3.9507203 2.690905 -0.98628528 -514.12658 0 1431700 -514.12658 -514.12658 0.69616442 0.56653441 2.7295266 -1.2075678 -514.12658 0 1431800 -514.12658 -514.12658 -0.069588312 -1.4903486 0.26535854 1.0162251 -514.12658 0 1431900 -514.12658 -514.12658 0.074578587 0.14778402 0.03307802 0.042873723 -514.12658 0 1431970 -514.12658 -514.12658 -0.01385382 -0.013660517 -0.017344475 -0.010556469 -514.12658 0 Loop time of 0.699128 on 1 procs for 587 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 = -514.126346243 -514.126583589 -514.126583589 Force two-norm initial, final = 0.173597 1.94309e-05 Force max component initial, final = 0.133937 1.37193e-05 Final line search alpha, max atom move = 1 1.37193e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57849 | 0.57849 | 0.57849 | 0.0 | 82.74 Neigh | 0.025257 | 0.025257 | 0.025257 | 0.0 | 3.61 Comm | 0.017122 | 0.017122 | 0.017122 | 0.0 | 2.45 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.08 Other | | 0.07758 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1431970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431970 -514.16937 -514.16937 -115.7806 33.325782 62.925779 -443.59336 -514.16937 0 1432000 -514.17015 -514.17015 -10.186126 -12.098855 11.368273 -29.827795 -514.17015 0 1432100 -514.1702 -514.1702 0.23224678 -1.229654 -0.61006637 2.5364607 -514.1702 0 1432200 -514.1702 -514.1702 -1.3178673 0.82004895 -1.2185095 -3.5551413 -514.1702 0 1432300 -514.17021 -514.17021 -0.24254668 0.46764814 -0.42005771 -0.77523048 -514.17021 0 1432400 -514.17021 -514.17021 0.37484356 -0.035735466 0.40837763 0.75188853 -514.17021 0 1432500 -514.17021 -514.17021 0.052746056 0.13170045 0.11405532 -0.087517601 -514.17021 0 1432600 -514.17021 -514.17021 0.028593966 0.033503675 0.033437041 0.018841183 -514.17021 0 1432700 -514.17021 -514.17021 -0.0016455218 0.01574879 -0.022320057 0.001634701 -514.17021 0 1432800 -514.17021 -514.17021 -1.3751193e-06 -1.5778343e-06 -1.477976e-06 -1.0695478e-06 -514.17021 0 1432873 -514.17021 -514.17021 2.0587273e-08 4.5801338e-08 -2.3330388e-09 1.8293519e-08 -514.17021 0 Loop time of 0.964238 on 1 procs for 903 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 = -514.169371019 -514.170205549 -514.170205549 Force two-norm initial, final = 0.392953 4.30988e-11 Force max component initial, final = 0.350881 3.62259e-11 Final line search alpha, max atom move = 1 3.62259e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81607 | 0.81607 | 0.81607 | 0.0 | 84.63 Neigh | 0.026714 | 0.026714 | 0.026714 | 0.0 | 2.77 Comm | 0.039082 | 0.039082 | 0.039082 | 0.0 | 4.05 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.09 Other | | 0.08133 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1432873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432873 -514.23187 -514.23187 -236.83284 33.858189 62.473058 -806.82976 -514.23187 0 1432900 -514.2339 -514.2339 18.344809 128.40677 -64.634976 -8.7373649 -514.2339 0 1433000 -514.23402 -514.23402 -4.8208958 -5.6221448 -11.623112 2.7825699 -514.23402 0 1433100 -514.23402 -514.23402 1.5499015 3.8206729 0.0067120547 0.82231961 -514.23402 0 1433200 -514.23402 -514.23402 -0.13476816 0.00057821191 -0.33549135 -0.069391338 -514.23402 0 1433300 -514.23402 -514.23402 -0.0019071667 -0.0033346598 -0.0013892837 -0.00099755653 -514.23402 0 1433345 -514.23402 -514.23402 -0.0017161398 -0.0016723026 -0.003760861 0.00028474421 -514.23402 0 Loop time of 1.00889 on 1 procs for 472 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 = -514.231870076 -514.234024599 -514.234024599 Force two-norm initial, final = 0.68902 3.32491e-06 Force max component initial, final = 0.638144 2.97403e-06 Final line search alpha, max atom move = 1 2.97403e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86222 | 0.86222 | 0.86222 | 0.0 | 85.46 Neigh | 0.055273 | 0.055273 | 0.055273 | 0.0 | 5.48 Comm | 0.015019 | 0.015019 | 0.015019 | 0.0 | 1.49 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.01 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.05 Other | | 0.07577 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1433345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433345 -514.31552 -514.31552 -328.51667 121.2553 82.750571 -1189.5559 -514.31552 0 1433400 -514.31964 -514.31964 -25.59584 22.577154 -22.728201 -76.636474 -514.31964 0 1433500 -514.3197 -514.3197 14.938419 1.6245194 17.653503 25.537235 -514.3197 0 1433600 -514.3197 -514.3197 3.0142071 -0.2437807 6.5797396 2.7066623 -514.3197 0 1433700 -514.3197 -514.3197 0.0052433751 -0.026220214 -0.011511649 0.053461988 -514.3197 0 1433800 -514.3197 -514.3197 0.010419227 0.0082486687 0.010992524 0.01201649 -514.3197 0 1433900 -514.3197 -514.3197 8.4660926e-06 5.4156903e-05 1.6187827e-05 -4.4946453e-05 -514.3197 0 1434000 -514.3197 -514.3197 1.4775672e-06 1.5069611e-06 1.4096795e-06 1.516061e-06 -514.3197 0 1434038 -514.3197 -514.3197 1.4386885e-07 -1.8709022e-07 3.1710464e-07 3.0159214e-07 -514.3197 0 Loop time of 1.26608 on 1 procs for 693 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 = -514.315519484 -514.319702494 -514.319702494 Force two-norm initial, final = 1.00786 6.69024e-10 Force max component initial, final = 0.94069 2.50701e-10 Final line search alpha, max atom move = 1 2.50701e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99409 | 0.99409 | 0.99409 | 0.0 | 78.52 Neigh | 0.066476 | 0.066476 | 0.066476 | 0.0 | 5.25 Comm | 0.057362 | 0.057362 | 0.057362 | 0.0 | 4.53 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.06 Other | | 0.1472 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1434038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434038 -514.42265 -514.42265 -329.6357 356.05647 125.10136 -1470.0649 -514.42265 0 1434100 -514.42837 -514.42837 7.3509424 -14.621052 58.637188 -21.963308 -514.42837 0 1434200 -514.42851 -514.42851 -27.385262 -27.55461 -30.275607 -24.325569 -514.42851 0 1434300 -514.42854 -514.42854 -13.863334 -9.6487146 -9.5332443 -22.408044 -514.42854 0 1434400 -514.42855 -514.42855 1.1336016 9.3698924 -24.658351 18.689263 -514.42855 0 1434500 -514.42855 -514.42855 1.1065346 0.54375194 1.992525 0.78332694 -514.42855 0 1434600 -514.42855 -514.42855 -0.006600667 -0.027769806 0.0036374521 0.0043303532 -514.42855 0 1434652 -514.42855 -514.42855 -0.0011137204 0.024552891 -0.012240645 -0.015653408 -514.42855 0 Loop time of 1.45376 on 1 procs for 614 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 = -514.422647831 -514.428548551 -514.428548551 Force two-norm initial, final = 1.26574 2.50546e-05 Force max component initial, final = 1.16223 1.94043e-05 Final line search alpha, max atom move = 1 1.94043e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9706 | 0.9706 | 0.9706 | 0.0 | 66.76 Neigh | 0.3655 | 0.3655 | 0.3655 | 0.0 | 25.14 Comm | 0.045105 | 0.045105 | 0.045105 | 0.0 | 3.10 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.05 Other | | 0.07168 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 308 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434652 -514.55262 -514.55262 -285.58252 639.41519 159.10004 -1655.2628 -514.55262 0 1434700 -514.55978 -514.55978 3.077498 -1.2634191 19.053745 -8.5578315 -514.55978 0 1434800 -514.55997 -514.55997 17.930184 23.356511 17.207968 13.226073 -514.55997 0 1434900 -514.55999 -514.55999 -10.682994 -14.445567 -12.514344 -5.0890707 -514.55999 0 1435000 -514.55999 -514.55999 0.35268588 0.9474121 -0.12344829 0.23409383 -514.55999 0 1435100 -514.55999 -514.55999 -0.022182274 -0.062862575 -0.0071763998 0.0034921524 -514.55999 0 1435200 -514.55999 -514.55999 -0.0010217283 -0.0012242254 -0.00081598867 -0.0010249707 -514.55999 0 1435295 -514.55999 -514.55999 0.00020297375 0.00043841778 -0.0005052955 0.00067579898 -514.55999 0 Loop time of 0.885896 on 1 procs for 643 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 = -514.552616606 -514.559988663 -514.559988663 Force two-norm initial, final = 1.4769 7.68274e-07 Force max component initial, final = 1.30832 5.34261e-07 Final line search alpha, max atom move = 1 5.34261e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67176 | 0.67176 | 0.67176 | 0.0 | 75.83 Neigh | 0.11036 | 0.11036 | 0.11036 | 0.0 | 12.46 Comm | 0.029167 | 0.029167 | 0.029167 | 0.0 | 3.29 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.08 Other | | 0.07377 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 194 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435295 -514.70362 -514.70362 -335.84018 747.74171 139.05893 -1894.3212 -514.70362 0 1435300 -514.71077 -514.71077 308.38446 641.1373 229.10656 54.909511 -514.71077 0 1435400 -514.71333 -514.71333 -2.9786813 21.205434 41.165627 -71.307105 -514.71333 0 1435500 -514.71338 -514.71338 -2.4529458 -11.846497 -13.32177 17.80943 -514.71338 0 1435600 -514.71339 -514.71339 0.85372765 -2.8167067 0.74406804 4.6338217 -514.71339 0 1435700 -514.71339 -514.71339 -0.38785195 0.31662918 -0.47963574 -1.0005493 -514.71339 0 1435800 -514.71339 -514.71339 -0.57582996 -0.61349283 -0.82095301 -0.29304404 -514.71339 0 1435900 -514.71339 -514.71339 -0.12245898 -0.31762719 -0.0092705862 -0.040479162 -514.71339 0 1436000 -514.71339 -514.71339 -0.0065524164 -0.0058790562 -0.0046195666 -0.0091586263 -514.71339 0 1436100 -514.71339 -514.71339 -0.00048484046 -0.00072824105 -0.00021881614 -0.00050746418 -514.71339 0 1436200 -514.71339 -514.71339 5.520256e-09 1.2727465e-07 -8.428318e-08 -2.6430699e-08 -514.71339 0 1436230 -514.71339 -514.71339 -1.4553804e-08 -8.8927521e-08 1.220039e-08 3.306572e-08 -514.71339 0 Loop time of 1.31284 on 1 procs for 935 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 = -514.70361856 -514.713391211 -514.713391211 Force two-norm initial, final = 1.68983 9.5165e-11 Force max component initial, final = 1.49693 7.0232e-11 Final line search alpha, max atom move = 1 7.0232e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0285 | 1.0285 | 1.0285 | 0.0 | 78.34 Neigh | 0.13249 | 0.13249 | 0.13249 | 0.0 | 10.09 Comm | 0.038603 | 0.038603 | 0.038603 | 0.0 | 2.94 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.08 Other | | 0.1119 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 159 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436230 -514.8748 -514.8748 -444.55695 662.78404 106.71147 -2103.1664 -514.8748 0 1436300 -514.88649 -514.88649 59.669468 60.779624 70.489832 47.738949 -514.88649 0 1436400 -514.88665 -514.88665 -26.61802 -12.940104 -18.451144 -48.462813 -514.88665 0 1436500 -514.88667 -514.88667 13.166787 19.641112 21.06989 -1.2106415 -514.88667 0 1436600 -514.88668 -514.88668 -0.91968282 -4.3593809 4.7382321 -3.1378997 -514.88668 0 1436700 -514.88668 -514.88668 -0.07262648 -0.13519432 -0.014907404 -0.067777715 -514.88668 0 1436715 -514.88668 -514.88668 0.029504063 0.057367851 0.00935112 0.021793219 -514.88668 0 Loop time of 0.985111 on 1 procs for 485 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.874797013 -514.886676027 -514.886676027 Force two-norm initial, final = 1.83104 5.47428e-05 Force max component initial, final = 1.66153 4.52926e-05 Final line search alpha, max atom move = 1 4.52926e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59317 | 0.59317 | 0.59317 | 0.0 | 60.21 Neigh | 0.22867 | 0.22867 | 0.22867 | 0.0 | 23.21 Comm | 0.060445 | 0.060445 | 0.060445 | 0.0 | 6.14 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.05 Other | | 0.1022 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 242 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436715 -515.0592 -515.0592 -542.56376 454.15937 116.86439 -2198.7151 -515.0592 0 1436800 -515.07179 -515.07179 82.843924 -32.2495 174.82072 105.96055 -515.07179 0 1436900 -515.07199 -515.07199 -1.535949 0.76823541 6.4048365 -11.780919 -515.07199 0 1437000 -515.07199 -515.07199 0.062521561 -0.060948369 0.58191564 -0.33340258 -515.07199 0 1437100 -515.07199 -515.07199 -0.072951893 0.32009659 -0.43108093 -0.10787134 -515.07199 0 1437200 -515.07199 -515.07199 -0.00095286977 0.00053596866 -7.2076803e-05 -0.0033225012 -515.07199 0 1437300 -515.07199 -515.07199 -0.00043934478 -0.00076289443 -0.000336934 -0.00021820591 -515.07199 0 1437400 -515.07199 -515.07199 -1.9837568e-06 -8.5642964e-06 -3.0440661e-06 5.6570922e-06 -515.07199 0 1437431 -515.07199 -515.07199 1.9335728e-08 -2.4281137e-07 2.9850337e-07 2.3151842e-09 -515.07199 0 Loop time of 1.05708 on 1 procs for 716 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 = -515.05920451 -515.071989989 -515.071989989 Force two-norm initial, final = 1.86983 8.79057e-10 Force max component initial, final = 1.73648 2.4986e-10 Final line search alpha, max atom move = 1 2.4986e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87129 | 0.87129 | 0.87129 | 0.0 | 82.42 Neigh | 0.067687 | 0.067687 | 0.067687 | 0.0 | 6.40 Comm | 0.027555 | 0.027555 | 0.027555 | 0.0 | 2.61 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.07 Other | | 0.08965 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 Neighbor list builds = 114 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 : 1437431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437431 -515.24531 -515.24531 -617.69262 173.98702 144.20474 -2171.2696 -515.24531 0 1437500 -515.25767 -515.25767 -120.61443 -107.31554 -134.93672 -119.59101 -515.25767 0 1437600 -515.25789 -515.25789 27.803246 38.002307 40.4131 4.9943297 -515.25789 0 1437700 -515.25793 -515.25793 14.147444 22.488809 22.759439 -2.805916 -515.25793 0 1437800 -515.25794 -515.25794 -8.0969533 -6.7035212 -7.3811892 -10.20615 -515.25794 0 1437900 -515.25795 -515.25795 0.11361394 -2.6943212 1.1060569 1.9291062 -515.25795 0 1438000 -515.25795 -515.25795 -0.068082579 0.12618479 -0.067848098 -0.26258443 -515.25795 0 1438100 -515.25795 -515.25795 -0.40888147 -0.35073439 -0.33871036 -0.53719966 -515.25795 0 1438200 -515.25795 -515.25795 -0.0026158548 -0.024291303 -0.023711349 0.040155087 -515.25795 0 1438300 -515.25795 -515.25795 -3.0909345e-05 -5.6073127e-05 -5.3621639e-05 1.6966732e-05 -515.25795 0 1438400 -515.25795 -515.25795 -1.3427367e-05 -1.4582559e-05 -1.6331969e-05 -9.3675739e-06 -515.25795 0 1438439 -515.25795 -515.25795 -3.980679e-07 -4.659355e-07 1.1974622e-07 -8.4801443e-07 -515.25795 0 Loop time of 1.52316 on 1 procs for 1008 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 = -515.245313387 -515.25794751 -515.25794751 Force two-norm initial, final = 1.82237 8.663e-10 Force max component initial, final = 1.71426 6.69666e-10 Final line search alpha, max atom move = 1 6.69666e-10 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0864 | 1.0864 | 1.0864 | 0.0 | 71.33 Neigh | 0.27937 | 0.27937 | 0.27937 | 0.0 | 18.34 Comm | 0.05132 | 0.05132 | 0.05132 | 0.0 | 3.37 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.07 Other | | 0.1047 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 Neighbor list builds = 512 Dangerous builds = 449 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438439 -515.42111 -515.42111 -680.49434 -132.52718 157.83338 -2066.7892 -515.42111 0 1438500 -515.43286 -515.43286 13.806273 7.253408 72.934875 -38.769465 -515.43286 0 1438600 -515.43308 -515.43308 2.6553377 -4.4086283 8.0114558 4.3631856 -515.43308 0 1438700 -515.43308 -515.43308 -1.429778 -2.1379676 -3.9837928 1.8324263 -515.43308 0 1438800 -515.43308 -515.43308 1.1117193 3.0161181 1.2064054 -0.88736564 -515.43308 0 1438900 -515.43308 -515.43308 0.1535315 -0.096526695 0.14295805 0.41416314 -515.43308 0 1439000 -515.43308 -515.43308 0.17327481 0.10991046 0.51287746 -0.1029635 -515.43308 0 1439100 -515.43308 -515.43308 0.10642887 0.25875224 0.00044429666 0.060090081 -515.43308 0 1439200 -515.43308 -515.43308 -0.028507265 0.020751527 -0.15806695 0.051793628 -515.43308 0 1439222 -515.43308 -515.43308 0.0017511263 0.0028635973 0.0019146162 0.00047516522 -515.43308 0 Loop time of 1.52494 on 1 procs for 783 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 = -515.421105794 -515.433080608 -515.433080608 Force two-norm initial, final = 1.7391 5.90022e-06 Force max component initial, final = 1.63125 2.25917e-06 Final line search alpha, max atom move = 1 2.25917e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2557 | 1.2557 | 1.2557 | 0.0 | 82.34 Neigh | 0.087994 | 0.087994 | 0.087994 | 0.0 | 5.77 Comm | 0.041527 | 0.041527 | 0.041527 | 0.0 | 2.72 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.05 Other | | 0.1388 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 94 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 : 1439222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439222 -515.57572 -515.57572 -675.35848 -372.46618 183.53197 -1837.1412 -515.57572 0 1439300 -515.58591 -515.58591 -15.855777 -8.2940904 -43.440528 4.1672859 -515.58591 0 1439400 -515.58606 -515.58606 -0.4749776 -0.65321344 -0.5190538 -0.25266555 -515.58606 0 1439500 -515.58606 -515.58606 -0.64317401 -0.59652089 -0.33575198 -0.99724917 -515.58606 0 1439600 -515.58606 -515.58606 -4.6050872 0.17477982 -5.4168891 -8.5731522 -515.58606 0 1439700 -515.58606 -515.58606 0.24994676 0.25952571 0.40363064 0.086683934 -515.58606 0 1439800 -515.58606 -515.58606 -0.00010066502 -0.00047474809 -0.00027432124 0.00044707427 -515.58606 0 1439900 -515.58606 -515.58606 -0.00032777917 0.0001409059 -8.619637e-05 -0.0010380471 -515.58606 0 1440000 -515.58606 -515.58606 -7.4189408e-09 2.7799082e-08 2.1891331e-08 -7.1947235e-08 -515.58606 0 1440100 -515.58606 -515.58606 -1.7481922e-08 -2.0636729e-08 -1.6615342e-08 -1.5193694e-08 -515.58606 0 1440108 -515.58606 -515.58606 6.7158155e-08 1.1581522e-07 2.3633958e-09 8.329585e-08 -515.58606 0 Loop time of 0.929602 on 1 procs for 886 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 = -515.575715357 -515.586061072 -515.586061072 Force two-norm initial, final = 1.58097 1.12981e-10 Force max component initial, final = 1.44953 9.13503e-11 Final line search alpha, max atom move = 1 9.13503e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76424 | 0.76424 | 0.76424 | 0.0 | 82.21 Neigh | 0.056837 | 0.056837 | 0.056837 | 0.0 | 6.11 Comm | 0.028504 | 0.028504 | 0.028504 | 0.0 | 3.07 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.08 Other | | 0.07902 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 Neighbor list builds = 116 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 : 1440108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440108 -515.69715 -515.69715 -555.41029 -488.16365 248.63545 -1426.7027 -515.69715 0 1440200 -515.70416 -515.70416 -20.376936 -3.3568162 -2.3691585 -55.404833 -515.70416 0 1440300 -515.70417 -515.70417 0.1916741 1.996268 -1.7018272 0.28058155 -515.70417 0 1440372 -515.70417 -515.70417 0.017831822 -0.00053919156 0.028256389 0.025778269 -515.70417 0 Loop time of 0.285207 on 1 procs for 264 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 = -515.697147458 -515.704172306 -515.704172306 Force two-norm initial, final = 1.28618 4.10904e-05 Force max component initial, final = 1.12534 2.2279e-05 Final line search alpha, max atom move = 1 2.2279e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2241 | 0.2241 | 0.2241 | 0.0 | 78.57 Neigh | 0.028554 | 0.028554 | 0.028554 | 0.0 | 10.01 Comm | 0.0093439 | 0.0093439 | 0.0093439 | 0.0 | 3.28 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.08 Other | | 0.02294 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 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 : 1440372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440372 -515.76962 -515.76962 -243.75236 -454.05752 385.67388 -662.87344 -515.76962 0 1440400 -515.77219 -515.77219 -9.0722665 -23.94041 -23.377741 20.101352 -515.77219 0 1440500 -515.77235 -515.77235 2.5448213 3.1096515 -2.4392622 6.9640746 -515.77235 0 1440600 -515.77236 -515.77236 0.3922198 0.61971048 0.68156813 -0.12461921 -515.77236 0 1440700 -515.77236 -515.77236 -0.028427027 0.059567041 -0.092268113 -0.05258001 -515.77236 0 1440800 -515.77236 -515.77236 -0.0072214974 0.0060172737 -0.010330936 -0.01735083 -515.77236 0 1440900 -515.77236 -515.77236 -0.00012382978 -0.00013063988 -9.9019574e-05 -0.0001418299 -515.77236 0 1441000 -515.77236 -515.77236 -3.6399741e-06 1.2685324e-06 9.0540051e-06 -2.124246e-05 -515.77236 0 1441024 -515.77236 -515.77236 -4.0832299e-06 -4.9880792e-06 -3.4674468e-06 -3.7941636e-06 -515.77236 0 Loop time of 0.67594 on 1 procs for 652 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 = -515.769620339 -515.772357671 -515.772357671 Force two-norm initial, final = 0.758586 5.80675e-09 Force max component initial, final = 0.522731 3.93376e-09 Final line search alpha, max atom move = 1 3.93376e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56319 | 0.56319 | 0.56319 | 0.0 | 83.32 Neigh | 0.033566 | 0.033566 | 0.033566 | 0.0 | 4.97 Comm | 0.020314 | 0.020314 | 0.020314 | 0.0 | 3.01 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.09 Other | | 0.05812 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20150 ave 20150 max 20150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20150 Ave neighs/atom = 173.707 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 : 1441024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441024 -515.78396 -515.78396 161.46357 -377.48553 565.73731 296.13891 -515.78396 0 1441100 -515.78485 -515.78485 -4.6286012 4.3475464 -10.384158 -7.8491915 -515.78485 0 1441200 -515.78486 -515.78486 -12.153339 -7.1376528 -17.619245 -11.703119 -515.78486 0 1441300 -515.78486 -515.78486 -1.5423111 -4.4947305 -1.6500633 1.5178605 -515.78486 0 1441400 -515.78486 -515.78486 0.0044151442 0.063768045 -0.065638548 0.015115935 -515.78486 0 1441500 -515.78486 -515.78486 -0.00066073989 -0.0006562152 -0.00020170007 -0.0011243044 -515.78486 0 1441600 -515.78486 -515.78486 -3.9048501e-06 -1.3005375e-05 2.2762632e-05 -2.1471807e-05 -515.78486 0 1441700 -515.78486 -515.78486 -3.489561e-07 -1.2743283e-06 8.876758e-07 -6.6021581e-07 -515.78486 0 1441800 -515.78486 -515.78486 -1.0031282e-07 -1.4696824e-07 -2.1701122e-07 6.3041015e-08 -515.78486 0 1441865 -515.78486 -515.78486 1.2143128e-08 1.8286959e-08 5.964978e-09 1.2177446e-08 -515.78486 0 Loop time of 0.820384 on 1 procs for 841 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 = -515.783955149 -515.784861926 -515.784861926 Force two-norm initial, final = 0.605141 2.19881e-11 Force max component initial, final = 0.446092 1.44239e-11 Final line search alpha, max atom move = 1 1.44239e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70679 | 0.70679 | 0.70679 | 0.0 | 86.15 Neigh | 0.017291 | 0.017291 | 0.017291 | 0.0 | 2.11 Comm | 0.023499 | 0.023499 | 0.023499 | 0.0 | 2.86 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.10 Other | | 0.07185 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4390 ave 4390 max 4390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 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 : 1441865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441865 -515.75005 -515.75005 350.89661 -469.6507 689.24132 833.09922 -515.75005 0 1441900 -515.75183 -515.75183 -24.689692 60.938552 -111.54541 -23.462221 -515.75183 0 1442000 -515.75188 -515.75188 3.9318322 6.4885608 6.2342947 -0.927359 -515.75188 0 1442100 -515.75188 -515.75188 0.0069028739 0.0066087871 -0.018056178 0.032156013 -515.75188 0 1442200 -515.75188 -515.75188 0.001109124 0.00062255386 0.0027381989 -3.3380834e-05 -515.75188 0 1442209 -515.75188 -515.75188 -0.018866546 -0.022541957 -0.019645729 -0.014411952 -515.75188 0 Loop time of 0.399733 on 1 procs for 344 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 = -515.75005415 -515.751878962 -515.751878962 Force two-norm initial, final = 0.955626 2.65046e-05 Force max component initial, final = 0.656963 1.77842e-05 Final line search alpha, max atom move = 1 1.77842e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33229 | 0.33229 | 0.33229 | 0.0 | 83.13 Neigh | 0.014514 | 0.014514 | 0.014514 | 0.0 | 3.63 Comm | 0.010272 | 0.010272 | 0.010272 | 0.0 | 2.57 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.08 Other | | 0.04227 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 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 : 1442209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442209 -515.68692 -515.68692 331.13337 -672.85212 721.32108 944.93113 -515.68692 0 1442300 -515.68953 -515.68953 -1.529011 -0.38725086 -0.81406958 -3.3857125 -515.68953 0 1442400 -515.68954 -515.68954 1.7722013 1.640252 1.6729911 2.0033609 -515.68954 0 1442500 -515.68954 -515.68954 0.0021045536 0.0085308522 -0.010500721 0.0082835291 -515.68954 0 1442600 -515.68954 -515.68954 0.00014028147 -2.7092634e-05 0.00017715795 0.0002707791 -515.68954 0 1442634 -515.68954 -515.68954 3.8834527e-05 8.0999235e-05 3.9994837e-05 -4.4904905e-06 -515.68954 0 Loop time of 0.504577 on 1 procs for 425 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 = -515.686918853 -515.68954118 -515.68954118 Force two-norm initial, final = 1.11239 7.15853e-08 Force max component initial, final = 0.745264 6.3916e-08 Final line search alpha, max atom move = 1 6.3916e-08 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42532 | 0.42532 | 0.42532 | 0.0 | 84.29 Neigh | 0.025512 | 0.025512 | 0.025512 | 0.0 | 5.06 Comm | 0.013971 | 0.013971 | 0.013971 | 0.0 | 2.77 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.08 Other | | 0.03928 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20142 ave 20142 max 20142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20142 Ave neighs/atom = 173.638 Neighbor list builds = 54 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 : 1442634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442634 -515.60705 -515.60705 220.15042 -837.92574 655.38068 842.99632 -515.60705 0 1442700 -515.60956 -515.60956 -7.611284 -14.660919 -9.0543872 0.88145364 -515.60956 0 1442800 -515.60957 -515.60957 0.32589024 1.1859895 0.28435195 -0.49267071 -515.60957 0 1442900 -515.60957 -515.60957 -0.032336143 -0.45159788 -0.5247999 0.87938936 -515.60957 0 1443000 -515.60957 -515.60957 -0.00040189054 -0.00024143965 0.00018477873 -0.0011490107 -515.60957 0 1443100 -515.60957 -515.60957 -1.5596987e-07 -4.1545325e-06 3.9200934e-06 -2.334705e-07 -515.60957 0 1443200 -515.60957 -515.60957 1.3499052e-09 1.7710162e-08 -3.7549749e-09 -9.9054711e-09 -515.60957 0 1443272 -515.60957 -515.60957 -2.7728381e-09 -3.3909509e-09 -2.0882342e-09 -2.8393292e-09 -515.60957 0 Loop time of 0.644833 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 = -515.60705205 -515.609567533 -515.609567533 Force two-norm initial, final = 1.10752 5.05985e-12 Force max component initial, final = 0.664956 2.67606e-12 Final line search alpha, max atom move = 1 2.67606e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54991 | 0.54991 | 0.54991 | 0.0 | 85.28 Neigh | 0.020751 | 0.020751 | 0.020751 | 0.0 | 3.22 Comm | 0.018535 | 0.018535 | 0.018535 | 0.0 | 2.87 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.09 Other | | 0.05496 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20170 ave 20170 max 20170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20170 Ave neighs/atom = 173.879 Neighbor list builds = 42 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 : 1443272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443272 -515.5191 -515.5191 217.19509 -726.4566 572.96007 805.0818 -515.5191 0 1443300 -515.52143 -515.52143 52.063034 78.303258 16.880282 61.005562 -515.52143 0 1443400 -515.52149 -515.52149 -0.24894702 3.4737286 -3.9095753 -0.31099437 -515.52149 0 1443500 -515.52149 -515.52149 0.050530618 -2.079913 2.0046608 0.22684399 -515.52149 0 1443600 -515.52149 -515.52149 0.23775646 0.82907413 0.55653506 -0.67233981 -515.52149 0 1443669 -515.52149 -515.52149 -0.043871364 -0.04662812 -0.067079029 -0.017906942 -515.52149 0 Loop time of 0.453798 on 1 procs for 397 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 = -515.519097774 -515.521487862 -515.521487862 Force two-norm initial, final = 1.0089 6.74673e-05 Force max component initial, final = 0.635098 5.29073e-05 Final line search alpha, max atom move = 1 5.29073e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36203 | 0.36203 | 0.36203 | 0.0 | 79.78 Neigh | 0.03932 | 0.03932 | 0.03932 | 0.0 | 8.66 Comm | 0.014067 | 0.014067 | 0.014067 | 0.0 | 3.10 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.09 Other | | 0.03787 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20306 ave 20306 max 20306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20306 Ave neighs/atom = 175.052 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 : 1443669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443669 -515.43101 -515.43101 326.7943 -370.4478 491.97256 858.85815 -515.43101 0 1443700 -515.4333 -515.4333 -8.8785398 -8.8431693 31.062144 -48.854594 -515.4333 0 1443800 -515.43338 -515.43338 -0.0055652336 -1.5092658 -0.35442552 1.8469956 -515.43338 0 1443900 -515.43338 -515.43338 0.20004199 0.22920691 0.093835624 0.27708344 -515.43338 0 1444000 -515.43338 -515.43338 -0.00076384699 0.00432058 -0.0083887447 0.0017766237 -515.43338 0 1444022 -515.43338 -515.43338 2.3227231e-06 -0.00014349571 0.00017709924 -2.6635362e-05 -515.43338 0 Loop time of 0.361262 on 1 procs for 353 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 = -515.431005331 -515.433380969 -515.433380969 Force two-norm initial, final = 0.881748 2.79945e-07 Force max component initial, final = 0.677571 1.39716e-07 Final line search alpha, max atom move = 1 1.39716e-07 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3033 | 0.3033 | 0.3033 | 0.0 | 83.96 Neigh | 0.016309 | 0.016309 | 0.016309 | 0.0 | 4.51 Comm | 0.010757 | 0.010757 | 0.010757 | 0.0 | 2.98 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.09 Other | | 0.03048 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20322 ave 20322 max 20322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20322 Ave neighs/atom = 175.19 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 : 1444022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444022 -515.51466 -515.51466 -348.88443 -8.6338553 53.056519 -1091.0759 -515.51466 0 1444100 -515.51787 -515.51787 -15.517418 -21.428383 18.89677 -44.020641 -515.51787 0 1444200 -515.5179 -515.5179 6.3987415 2.4325837 5.2737312 11.48991 -515.5179 0 1444300 -515.5179 -515.5179 1.1811744 2.1415838 3.7171664 -2.3152271 -515.5179 0 1444400 -515.5179 -515.5179 -0.68889417 -2.8644932 0.37276209 0.42504863 -515.5179 0 1444500 -515.5179 -515.5179 -0.024658222 -0.018271694 -0.042618193 -0.013084778 -515.5179 0 1444600 -515.5179 -515.5179 -0.0011194684 -0.0016723249 0.00042264115 -0.0021087213 -515.5179 0 1444700 -515.5179 -515.5179 -7.916361e-05 4.2781508e-05 -0.00023804474 -4.2227602e-05 -515.5179 0 1444800 -515.5179 -515.5179 7.3324127e-09 3.0054382e-07 -3.5538441e-07 7.6837834e-08 -515.5179 0 1444896 -515.5179 -515.5179 2.5198674e-09 7.9000407e-09 7.2943063e-10 -1.0698691e-09 -515.5179 0 Loop time of 0.928694 on 1 procs for 874 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 = -515.514659101 -515.517899396 -515.517899396 Force two-norm initial, final = 0.915252 9.23888e-12 Force max component initial, final = 0.86089 6.23262e-12 Final line search alpha, max atom move = 1 6.23262e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7773 | 0.7773 | 0.7773 | 0.0 | 83.70 Neigh | 0.046299 | 0.046299 | 0.046299 | 0.0 | 4.99 Comm | 0.02707 | 0.02707 | 0.02707 | 0.0 | 2.91 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.08 Other | | 0.07705 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20334 ave 20334 max 20334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20334 Ave neighs/atom = 175.293 Neighbor list builds = 94 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 : 1444896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444896 -515.43371 -515.43371 456.45099 59.163998 428.87413 881.31484 -515.43371 0 1444900 -515.4349 -515.4349 -795.65273 -1002.3749 -1493.2528 108.66946 -515.4349 0 1445000 -515.43591 -515.43591 8.4649451 11.477859 12.39134 1.525637 -515.43591 0 1445100 -515.43592 -515.43592 5.3814419 -6.8982192 3.980053 19.062492 -515.43592 0 1445200 -515.43592 -515.43592 0.096810562 0.041276797 0.11200815 0.13714674 -515.43592 0 1445300 -515.43592 -515.43592 -0.0066165388 -0.023709326 0.0050996384 -0.0012399291 -515.43592 0 1445400 -515.43592 -515.43592 -1.5648114e-05 -2.2712595e-05 -9.310551e-06 -1.4921196e-05 -515.43592 0 1445500 -515.43592 -515.43592 2.2789115e-08 -4.231128e-07 1.6434882e-07 3.2713132e-07 -515.43592 0 1445600 -515.43592 -515.43592 -2.733757e-08 -4.7254192e-08 -1.7372591e-08 -1.7385927e-08 -515.43592 0 1445608 -515.43592 -515.43592 -3.9129255e-09 1.054376e-08 -4.0063057e-09 -1.8276231e-08 -515.43592 0 Loop time of 0.764137 on 1 procs for 712 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 = -515.433706618 -515.435918114 -515.435918114 Force two-norm initial, final = 0.818347 1.79438e-11 Force max component initial, final = 0.695277 1.44191e-11 Final line search alpha, max atom move = 1 1.44191e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62025 | 0.62025 | 0.62025 | 0.0 | 81.17 Neigh | 0.046185 | 0.046185 | 0.046185 | 0.0 | 6.04 Comm | 0.034937 | 0.034937 | 0.034937 | 0.0 | 4.57 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.09 Other | | 0.06194 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20310 ave 20310 max 20310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20310 Ave neighs/atom = 175.086 Neighbor list builds = 104 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 : 1445608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445608 -515.36578 -515.36578 505.08789 293.11276 322.6801 899.47079 -515.36578 0 1445700 -515.36759 -515.36759 0.33220804 -0.30061263 0.65015027 0.64708648 -515.36759 0 1445800 -515.36759 -515.36759 0.20217143 2.8835051 -1.8179991 -0.45899173 -515.36759 0 1445900 -515.36759 -515.36759 0.098598108 0.090868034 0.087480865 0.11744543 -515.36759 0 1446000 -515.36759 -515.36759 -0.0063095487 -0.0060153271 -0.0064039894 -0.0065093296 -515.36759 0 1446100 -515.36759 -515.36759 -8.8592455e-08 -4.6580743e-08 -1.5253354e-07 -6.6663079e-08 -515.36759 0 1446128 -515.36759 -515.36759 1.2615029e-08 -3.7702397e-08 8.3980098e-08 -8.4326146e-09 -515.36759 0 Loop time of 0.566682 on 1 procs for 520 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 = -515.365780213 -515.367594557 -515.367594557 Force two-norm initial, final = 0.819449 7.4426e-11 Force max component initial, final = 0.709751 6.6285e-11 Final line search alpha, max atom move = 1 6.6285e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47131 | 0.47131 | 0.47131 | 0.0 | 83.17 Neigh | 0.029584 | 0.029584 | 0.029584 | 0.0 | 5.22 Comm | 0.01661 | 0.01661 | 0.01661 | 0.0 | 2.93 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.09 Other | | 0.04855 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 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 : 1446128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446128 -515.32025 -515.32025 392.32509 269.0313 178.34126 729.60273 -515.32025 0 1446200 -515.32121 -515.32121 2.906951 -4.4602459 -24.546078 37.727177 -515.32121 0 1446300 -515.32122 -515.32122 0.3401046 3.3014086 0.35191276 -2.6330076 -515.32122 0 1446400 -515.32123 -515.32123 0.75545363 0.53474197 0.54609864 1.1855203 -515.32123 0 1446500 -515.32123 -515.32123 2.4189145 2.1440772 2.3962305 2.7164357 -515.32123 0 1446600 -515.32123 -515.32123 0.07174922 -0.030534845 0.0041189173 0.24166359 -515.32123 0 1446611 -515.32123 -515.32123 -0.028874907 0.049416696 -0.11829938 -0.017742034 -515.32123 0 Loop time of 0.573302 on 1 procs for 483 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 = -515.320249373 -515.321225421 -515.321225421 Force two-norm initial, final = 0.646767 0.000102796 Force max component initial, final = 0.575856 9.33948e-05 Final line search alpha, max atom move = 1 9.33948e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48224 | 0.48224 | 0.48224 | 0.0 | 84.12 Neigh | 0.023144 | 0.023144 | 0.023144 | 0.0 | 4.04 Comm | 0.016763 | 0.016763 | 0.016763 | 0.0 | 2.92 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.09 Other | | 0.05054 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 1446611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446611 -515.30366 -515.30366 214.17334 156.39631 23.723391 462.40033 -515.30366 0 1446700 -515.30399 -515.30399 -0.50617502 -1.7687061 8.6852342 -8.4350532 -515.30399 0 1446800 -515.30399 -515.30399 5.5922509 9.1994124 6.1857594 1.3915808 -515.30399 0 1446900 -515.30399 -515.30399 -0.1397659 0.60305358 0.24971844 -1.2720697 -515.30399 0 1447000 -515.30399 -515.30399 -0.024063178 -0.29884366 0.20915792 0.017496207 -515.30399 0 1447100 -515.30399 -515.30399 0.00088241598 0.0010556513 0.00081125938 0.00078033727 -515.30399 0 1447200 -515.30399 -515.30399 2.0173172e-08 5.5497158e-08 5.1312477e-08 -4.629012e-08 -515.30399 0 1447229 -515.30399 -515.30399 9.1004879e-09 3.5628005e-09 -2.1973379e-09 2.5936001e-08 -515.30399 0 Loop time of 0.762396 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 = -515.303663385 -515.303994153 -515.303994153 Force two-norm initial, final = 0.392071 3.43518e-11 Force max component initial, final = 0.365034 2.04748e-11 Final line search alpha, max atom move = 1 2.04748e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64481 | 0.64481 | 0.64481 | 0.0 | 84.58 Neigh | 0.022464 | 0.022464 | 0.022464 | 0.0 | 2.95 Comm | 0.02266 | 0.02266 | 0.02266 | 0.0 | 2.97 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.10 Other | | 0.07157 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 39 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 : 1447229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447229 -515.31658 -515.31658 1.5263441 -0.18743997 -123.47695 128.24342 -515.31658 0 1447300 -515.31681 -515.31681 -1.3763618 -1.1327017 -0.94506173 -2.0513219 -515.31681 0 1447400 -515.31682 -515.31682 -3.7591269 -4.3235656 -5.3707659 -1.5830492 -515.31682 0 1447500 -515.31682 -515.31682 0.59649659 1.5503106 0.970279 -0.73109979 -515.31682 0 1447600 -515.31682 -515.31682 -0.0038481431 -0.10357114 -0.053442009 0.14546872 -515.31682 0 1447700 -515.31682 -515.31682 -0.043233483 -0.030826964 -0.081910387 -0.016963097 -515.31682 0 1447800 -515.31682 -515.31682 -6.8724765e-05 -0.001324441 -2.886391e-05 0.0011471306 -515.31682 0 1447900 -515.31682 -515.31682 2.3481398e-05 2.0995954e-05 8.2378782e-06 4.1210361e-05 -515.31682 0 1448000 -515.31682 -515.31682 4.275055e-08 -1.7704722e-07 -3.437513e-08 3.39674e-07 -515.31682 0 1448062 -515.31682 -515.31682 -1.8963296e-08 -1.8013848e-08 -1.3216894e-08 -2.5659147e-08 -515.31682 0 Loop time of 1.07243 on 1 procs for 833 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 = -515.316581494 -515.316818749 -515.316818749 Force two-norm initial, final = 0.160649 2.93962e-11 Force max component initial, final = 0.101251 2.02574e-11 Final line search alpha, max atom move = 1 2.02574e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92822 | 0.92822 | 0.92822 | 0.0 | 86.55 Neigh | 0.015479 | 0.015479 | 0.015479 | 0.0 | 1.44 Comm | 0.029424 | 0.029424 | 0.029424 | 0.0 | 2.74 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.09 Other | | 0.09817 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 29 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 : 1448062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448062 -515.35211 -515.35211 -273.5001 -251.57111 -273.25085 -295.67834 -515.35211 0 1448100 -515.35282 -515.35282 -7.7356895 -13.777386 15.917905 -25.347588 -515.35282 0 1448200 -515.35285 -515.35285 5.0167843 5.1728452 -0.66405203 10.54156 -515.35285 0 1448300 -515.35286 -515.35286 -4.9107559 -3.8545204 -4.5007392 -6.3770082 -515.35286 0 1448400 -515.35286 -515.35286 1.7441185 3.5660963 3.3621819 -1.6959226 -515.35286 0 1448500 -515.35286 -515.35286 1.4805108 1.1058447 0.15822969 3.1774579 -515.35286 0 1448600 -515.35286 -515.35286 1.1493031 -0.14514308 3.157125 0.43592753 -515.35286 0 1448700 -515.35286 -515.35286 0.21470097 0.23626065 -0.051650265 0.45949252 -515.35286 0 1448800 -515.35286 -515.35286 0.021467441 0.040050833 0.045222167 -0.020870677 -515.35286 0 1448900 -515.35286 -515.35286 0.026979651 0.018360467 0.034120901 0.028457585 -515.35286 0 1449000 -515.35286 -515.35286 0.012485953 -0.024192133 0.056364165 0.0052858263 -515.35286 0 1449100 -515.35286 -515.35286 0.0004633789 -0.0011234678 0.00020583615 0.0023077683 -515.35286 0 1449164 -515.35286 -515.35286 4.8464869e-05 0.00089943851 0.00073980669 -0.0014938506 -515.35286 0 Loop time of 1.66062 on 1 procs for 1102 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.352113124 -515.352861007 -515.352861007 Force two-norm initial, final = 0.405034 1.49918e-06 Force max component initial, final = 0.233445 1.17929e-06 Final line search alpha, max atom move = 1 1.17929e-06 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3231 | 1.3231 | 1.3231 | 0.0 | 79.68 Neigh | 0.10444 | 0.10444 | 0.10444 | 0.0 | 6.29 Comm | 0.066648 | 0.066648 | 0.066648 | 0.0 | 4.01 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0012071 | 0.0012071 | 0.0012071 | 0.0 | 0.07 Other | | 0.1649 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19974 ave 19974 max 19974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19974 Ave neighs/atom = 172.19 Neighbor list builds = 106 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 : 1449164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449164 -515.40236 -515.40236 -450.29046 -339.96808 -398.32748 -612.57581 -515.40236 0 1449200 -515.40386 -515.40386 35.938988 23.240863 34.632463 49.943639 -515.40386 0 1449300 -515.40394 -515.40394 -17.019366 -29.157432 -18.393776 -3.506891 -515.40394 0 1449400 -515.40394 -515.40394 -2.6954308 -1.6827782 -4.1185097 -2.2850044 -515.40394 0 1449500 -515.40394 -515.40394 0.6273577 0.64782992 0.5386679 0.69557529 -515.40394 0 1449600 -515.40394 -515.40394 0.031219303 -0.079606377 0.036779195 0.13648509 -515.40394 0 1449700 -515.40394 -515.40394 0.0034178649 -0.0027616116 0.0036102795 0.0094049269 -515.40394 0 1449800 -515.40394 -515.40394 0.0011103411 0.00067333794 0.0010743182 0.001583367 -515.40394 0 1449900 -515.40394 -515.40394 -1.1533524e-06 -4.5736029e-06 -7.1460281e-06 8.2595737e-06 -515.40394 0 1449986 -515.40394 -515.40394 1.7615114e-08 4.6661353e-08 2.4929647e-08 -1.8745659e-08 -515.40394 0 Loop time of 1.2549 on 1 procs for 822 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.40236243 -515.403941391 -515.403941391 Force two-norm initial, final = 0.672322 4.77315e-11 Force max component initial, final = 0.483572 3.68298e-11 Final line search alpha, max atom move = 1 3.68298e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99993 | 0.99993 | 0.99993 | 0.0 | 79.68 Neigh | 0.063917 | 0.063917 | 0.063917 | 0.0 | 5.09 Comm | 0.032676 | 0.032676 | 0.032676 | 0.0 | 2.60 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.08 Other | | 0.1572 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 Neighbor list builds = 106 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 : 1449986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449986 -515.46203 -515.46203 -462.03913 -137.37808 -480.43269 -768.30663 -515.46203 0 1450000 -515.46395 -515.46395 -196.96337 -206.59912 -194.71307 -189.57793 -515.46395 0 1450100 -515.46418 -515.46418 13.987631 13.191063 15.87017 12.901659 -515.46418 0 1450200 -515.46418 -515.46418 -0.063816418 1.12977 0.091208725 -1.412428 -515.46418 0 1450300 -515.46418 -515.46418 0.38936459 -0.046373478 0.27378591 0.94068134 -515.46418 0 1450400 -515.46418 -515.46418 0.12720652 0.10049316 0.05509088 0.22603552 -515.46418 0 1450500 -515.46418 -515.46418 0.016017207 0.0068662273 -0.0038132308 0.044998625 -515.46418 0 1450600 -515.46418 -515.46418 0.018270648 0.0033816242 0.03870107 0.01272925 -515.46418 0 1450700 -515.46418 -515.46418 -1.4104523e-06 0.00027605343 0.00055696985 -0.00083725464 -515.46418 0 1450800 -515.46418 -515.46418 1.0203337e-06 -1.7379265e-06 -1.8711857e-06 6.6701133e-06 -515.46418 0 1450819 -515.46418 -515.46418 4.8891751e-08 3.392964e-08 5.5676476e-08 5.7069136e-08 -515.46418 0 Loop time of 0.947008 on 1 procs for 833 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 = -515.462033792 -515.464179411 -515.464179411 Force two-norm initial, final = 0.764657 1.1578e-10 Force max component initial, final = 0.606363 4.50362e-11 Final line search alpha, max atom move = 1 4.50362e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81456 | 0.81456 | 0.81456 | 0.0 | 86.01 Neigh | 0.021186 | 0.021186 | 0.021186 | 0.0 | 2.24 Comm | 0.026671 | 0.026671 | 0.026671 | 0.0 | 2.82 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.09 Other | | 0.08351 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 Neighbor list builds = 41 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 : 1450819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450819 -515.52606 -515.52606 -382.38547 225.04588 -548.79772 -823.40456 -515.52606 0 1450900 -515.52842 -515.52842 -9.7188929 5.3974371 -3.5033923 -31.050723 -515.52842 0 1451000 -515.52845 -515.52845 6.3035501 0.50821744 2.913715 15.488718 -515.52845 0 1451100 -515.52846 -515.52846 -5.2638877 -6.7587083 -6.8378775 -2.1950774 -515.52846 0 1451200 -515.52846 -515.52846 -5.1088753 -1.1063832 -7.9230177 -6.2972249 -515.52846 0 1451300 -515.52846 -515.52846 -0.0024052631 -0.0026648769 -0.0074923931 0.0029414808 -515.52846 0 1451371 -515.52846 -515.52846 0.00061396761 -0.00029622138 0.0010057492 0.001132375 -515.52846 0 Loop time of 0.905862 on 1 procs for 552 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 = -515.52606473 -515.52845832 -515.52845832 Force two-norm initial, final = 0.839909 2.30268e-06 Force max component initial, final = 0.649685 8.93467e-07 Final line search alpha, max atom move = 1 8.93467e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70112 | 0.70112 | 0.70112 | 0.0 | 77.40 Neigh | 0.10213 | 0.10213 | 0.10213 | 0.0 | 11.27 Comm | 0.028056 | 0.028056 | 0.028056 | 0.0 | 3.10 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.06 Other | | 0.07389 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 195 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451371 -515.58876 -515.58876 -302.24256 543.32073 -627.4017 -822.64673 -515.58876 0 1451400 -515.5911 -515.5911 -59.231787 -45.059462 -65.866094 -66.769804 -515.5911 0 1451500 -515.59123 -515.59123 0.12693968 0.35647334 -0.39865377 0.42299945 -515.59123 0 1451600 -515.59123 -515.59123 0.44255197 0.93110205 0.74012434 -0.34357047 -515.59123 0 1451700 -515.59123 -515.59123 0.016149041 -0.10602683 -0.051884173 0.20635812 -515.59123 0 1451800 -515.59123 -515.59123 -0.0084709051 0.035302497 -0.044795049 -0.015920163 -515.59123 0 1451900 -515.59123 -515.59123 0.0011685964 0.0011505024 0.0011223095 0.0012329774 -515.59123 0 1451956 -515.59123 -515.59123 -0.00021646681 -0.00014871456 -0.00012529207 -0.0003753938 -515.59123 0 Loop time of 0.753721 on 1 procs for 585 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 = -515.588764562 -515.591230084 -515.591230084 Force two-norm initial, final = 0.953842 3.33722e-07 Force max component initial, final = 0.648946 2.96149e-07 Final line search alpha, max atom move = 1 2.96149e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63242 | 0.63242 | 0.63242 | 0.0 | 83.91 Neigh | 0.040365 | 0.040365 | 0.040365 | 0.0 | 5.36 Comm | 0.020018 | 0.020018 | 0.020018 | 0.0 | 2.66 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.08 Other | | 0.06013 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 1451956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451956 -515.64341 -515.64341 -278.62467 658.3634 -698.02177 -796.21563 -515.64341 0 1452000 -515.64572 -515.64572 -97.206652 -146.0958 -90.50023 -55.02393 -515.64572 0 1452100 -515.64583 -515.64583 0.34823332 -1.7289155 -0.51762806 3.2912435 -515.64583 0 1452200 -515.64583 -515.64583 0.33892568 1.559037 1.60348 -2.1457399 -515.64583 0 1452300 -515.64583 -515.64583 0.16573961 -0.22821746 -0.25724285 0.98267913 -515.64583 0 1452400 -515.64583 -515.64583 0.018372962 0.052342121 -0.014961339 0.017738104 -515.64583 0 1452500 -515.64583 -515.64583 0.017856858 0.043229846 0.020653179 -0.01031245 -515.64583 0 1452510 -515.64583 -515.64583 0.067777806 0.072403882 0.095145137 0.035784398 -515.64583 0 Loop time of 0.67759 on 1 procs for 554 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 = -515.643412478 -515.645827359 -515.645827359 Force two-norm initial, final = 1.01002 0.000100014 Force max component initial, final = 0.627978 7.5048e-05 Final line search alpha, max atom move = 1 7.5048e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54403 | 0.54403 | 0.54403 | 0.0 | 80.29 Neigh | 0.052076 | 0.052076 | 0.052076 | 0.0 | 7.69 Comm | 0.020106 | 0.020106 | 0.020106 | 0.0 | 2.97 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.09 Other | | 0.06063 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 1452510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452510 -515.68077 -515.68077 -293.80768 553.84443 -719.51165 -715.75582 -515.68077 0 1452600 -515.68274 -515.68274 7.7021174 15.148363 -7.3352868 15.293276 -515.68274 0 1452700 -515.68276 -515.68276 -2.3354683 3.1488917 3.0371417 -13.192438 -515.68276 0 1452800 -515.68277 -515.68277 4.688013 2.3642412 2.3490998 9.3506981 -515.68277 0 1452900 -515.68277 -515.68277 -0.24886375 -0.11714158 -0.38142059 -0.24802909 -515.68277 0 1453000 -515.68277 -515.68277 -0.0060483298 -0.013340912 -0.010576745 0.0057726682 -515.68277 0 1453060 -515.68277 -515.68277 -0.00017561052 0.00014867962 2.6626768e-05 -0.00070213795 -515.68277 0 Loop time of 0.724657 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 = -515.680769019 -515.682767986 -515.682767986 Force two-norm initial, final = 0.934052 6.52141e-07 Force max component initial, final = 0.567375 5.53705e-07 Final line search alpha, max atom move = 1 5.53705e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53768 | 0.53768 | 0.53768 | 0.0 | 74.20 Neigh | 0.10456 | 0.10456 | 0.10456 | 0.0 | 14.43 Comm | 0.024709 | 0.024709 | 0.024709 | 0.0 | 3.41 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.08 Other | | 0.05703 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 Neighbor list builds = 190 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453060 -515.68669 -515.68669 -123.39419 532.58942 -662.95998 -239.81202 -515.68669 0 1453100 -515.68762 -515.68762 -11.953905 -1.5494194 12.319252 -46.631549 -515.68762 0 1453200 -515.68774 -515.68774 -8.0460693 13.496853 17.062229 -54.69729 -515.68774 0 1453300 -515.68778 -515.68778 -0.389354 2.3015939 -1.8832131 -1.5864427 -515.68778 0 1453400 -515.68778 -515.68778 0.92046818 0.83329493 0.90561673 1.0224929 -515.68778 0 1453500 -515.68778 -515.68778 0.0014811542 -0.005926616 0.02739301 -0.017022931 -515.68778 0 1453600 -515.68778 -515.68778 3.0726627e-05 0.00023565121 -0.00016002563 1.6554305e-05 -515.68778 0 1453655 -515.68778 -515.68778 -1.6337158e-06 -9.6573465e-06 1.4909079e-07 4.6071081e-06 -515.68778 0 Loop time of 0.726083 on 1 procs for 595 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 = -515.686685697 -515.687777353 -515.687777353 Force two-norm initial, final = 0.71079 9.36403e-09 Force max component initial, final = 0.522679 7.61092e-09 Final line search alpha, max atom move = 1 7.61092e-09 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5899 | 0.5899 | 0.5899 | 0.0 | 81.24 Neigh | 0.050624 | 0.050624 | 0.050624 | 0.0 | 6.97 Comm | 0.022146 | 0.022146 | 0.022146 | 0.0 | 3.05 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.09 Other | | 0.0626 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 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 : 1453655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453655 -515.64481 -515.64481 298.68327 693.4898 -525.92541 728.48541 -515.64481 0 1453700 -515.6474 -515.6474 26.961216 -3.6302428 63.640696 20.873195 -515.6474 0 1453800 -515.6475 -515.6475 -12.040774 -10.441185 -17.53124 -8.1498974 -515.6475 0 1453900 -515.64752 -515.64752 7.6877361 11.762588 11.330832 -0.030211782 -515.64752 0 1454000 -515.64753 -515.64753 4.2727395 8.2094962 0.93375507 3.6749672 -515.64753 0 1454100 -515.64753 -515.64753 -1.0514694 -0.17219254 -1.1065139 -1.8757018 -515.64753 0 1454200 -515.64753 -515.64753 -0.0017543596 -0.0030896226 -0.0036154697 0.0014420135 -515.64753 0 1454300 -515.64753 -515.64753 -0.00076366101 9.1867252e-05 -0.00034243138 -0.0020404189 -515.64753 0 1454400 -515.64753 -515.64753 1.5548398e-07 2.060178e-08 9.5167615e-08 3.5068254e-07 -515.64753 0 1454484 -515.64753 -515.64753 1.1643179e-08 -4.243786e-09 2.7867441e-08 1.1305882e-08 -515.64753 0 Loop time of 1.12103 on 1 procs for 829 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 = -515.644813531 -515.647529087 -515.647529087 Force two-norm initial, final = 0.931424 3.34506e-11 Force max component initial, final = 0.574287 2.19786e-11 Final line search alpha, max atom move = 1 2.19786e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86245 | 0.86245 | 0.86245 | 0.0 | 76.93 Neigh | 0.13113 | 0.13113 | 0.13113 | 0.0 | 11.70 Comm | 0.035858 | 0.035858 | 0.035858 | 0.0 | 3.20 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.08 Other | | 0.09053 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 Neighbor list builds = 235 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454484 -515.55406 -515.55406 675.98924 778.46363 -371.78058 1621.2847 -515.55406 0 1454500 -515.56068 -515.56068 28.07794 20.894497 46.14818 17.191144 -515.56068 0 1454600 -515.56163 -515.56163 15.482756 14.47696 -2.0160324 33.98734 -515.56163 0 1454700 -515.56168 -515.56168 11.491211 2.4322667 0.11851812 31.922847 -515.56168 0 1454800 -515.56171 -515.56171 7.9806617 2.0215199 1.2259945 20.694471 -515.56171 0 1454900 -515.56172 -515.56172 -1.243238 -0.59075994 -2.0825819 -1.0563722 -515.56172 0 1455000 -515.56172 -515.56172 0.66327484 1.0369694 0.43821337 0.51464172 -515.56172 0 1455051 -515.56172 -515.56172 -0.11542275 -0.064378503 -0.18732961 -0.094560144 -515.56172 0 Loop time of 1.21455 on 1 procs for 567 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 = -515.55406304 -515.561722888 -515.561722888 Force two-norm initial, final = 1.5195 0.000178845 Force max component initial, final = 1.27831 0.000147787 Final line search alpha, max atom move = 1 0.000147787 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80628 | 0.80628 | 0.80628 | 0.0 | 66.39 Neigh | 0.29698 | 0.29698 | 0.29698 | 0.0 | 24.45 Comm | 0.036431 | 0.036431 | 0.036431 | 0.0 | 3.00 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.05 Other | | 0.07414 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 Neighbor list builds = 516 Dangerous builds = 452 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455051 -515.42965 -515.42965 841.38149 690.52314 -267.90951 2101.5308 -515.42965 0 1455100 -515.44102 -515.44102 -1.3467728 -129.01244 27.726858 97.245268 -515.44102 0 1455200 -515.44128 -515.44128 -0.53748193 -0.25724708 0.23650015 -1.5916988 -515.44128 0 1455300 -515.44128 -515.44128 -0.31232309 -0.052287368 -0.39858144 -0.48610045 -515.44128 0 1455400 -515.44128 -515.44128 -0.010697184 0.16444546 -0.016889059 -0.17964795 -515.44128 0 1455500 -515.44128 -515.44128 -0.00041013816 0.0097794634 0.0035683926 -0.014578271 -515.44128 0 1455600 -515.44128 -515.44128 -0.00021256265 0.00044587145 -0.0011425875 5.9028052e-05 -515.44128 0 1455700 -515.44128 -515.44128 -6.8970645e-05 -5.3592764e-05 -8.1714584e-05 -7.1604586e-05 -515.44128 0 1455800 -515.44128 -515.44128 -7.2952864e-07 -4.2542439e-06 2.9967827e-06 -9.3112471e-07 -515.44128 0 1455826 -515.44128 -515.44128 2.7180788e-08 4.1871954e-08 3.7282585e-08 2.3878252e-09 -515.44128 0 Loop time of 1.3196 on 1 procs for 775 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 = -515.42964737 -515.441281073 -515.441281073 Force two-norm initial, final = 1.8545 4.85423e-11 Force max component initial, final = 1.65754 3.30369e-11 Final line search alpha, max atom move = 1 3.30369e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1108 | 1.1108 | 1.1108 | 0.0 | 84.18 Neigh | 0.095439 | 0.095439 | 0.095439 | 0.0 | 7.23 Comm | 0.02839 | 0.02839 | 0.02839 | 0.0 | 2.15 Output | 0.012873 | 0.012873 | 0.012873 | 0.0 | 0.98 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.06 Other | | 0.07134 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 1455826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455826 -515.28266 -515.28266 814.72067 431.82479 -225.38965 2237.7269 -515.28266 0 1455900 -515.29531 -515.29531 -17.40684 -34.526451 -43.618381 25.924312 -515.29531 0 1456000 -515.29539 -515.29539 0.44820714 0.44755367 0.64159019 0.25547756 -515.29539 0 1456100 -515.29539 -515.29539 -0.055897863 0.35887192 -0.4384717 -0.088093804 -515.29539 0 1456200 -515.29539 -515.29539 0.057838556 0.083523144 0.016093337 0.073899188 -515.29539 0 1456288 -515.29539 -515.29539 0.00181861 0.017849207 0.010922032 -0.023315409 -515.29539 0 Loop time of 0.64328 on 1 procs for 462 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 = -515.28266468 -515.295389163 -515.295389163 Force two-norm initial, final = 1.91832 2.51618e-05 Force max component initial, final = 1.76568 1.8395e-05 Final line search alpha, max atom move = 1 1.8395e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52676 | 0.52676 | 0.52676 | 0.0 | 81.89 Neigh | 0.035945 | 0.035945 | 0.035945 | 0.0 | 5.59 Comm | 0.016107 | 0.016107 | 0.016107 | 0.0 | 2.50 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.07 Other | | 0.0639 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 1456288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456288 -515.11827 -515.11827 704.90446 70.983529 -200.77538 2244.5052 -515.11827 0 1456300 -515.13009 -515.13009 -54.626298 -113.89353 55.575959 -105.56132 -515.13009 0 1456400 -515.13093 -515.13093 10.33199 -6.4430416 26.844055 10.594957 -515.13093 0 1456500 -515.13094 -515.13094 1.8381669 -0.58259035 2.4553369 3.6417543 -515.13094 0 1456600 -515.13094 -515.13094 -0.4092492 -0.45589574 -0.18825866 -0.58359319 -515.13094 0 1456700 -515.13094 -515.13094 0.1480954 0.27106701 0.1991356 -0.025916418 -515.13094 0 1456800 -515.13094 -515.13094 0.0071596565 -0.00022231646 0.020083176 0.0016181103 -515.13094 0 1456822 -515.13094 -515.13094 0.00085150625 -0.0011038148 0.0049993372 -0.0013410037 -515.13094 0 Loop time of 0.716791 on 1 procs for 534 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 = -515.118274959 -515.13094007 -515.13094007 Force two-norm initial, final = 1.89821 7.16396e-06 Force max component initial, final = 1.77168 3.94748e-06 Final line search alpha, max atom move = 1 3.94748e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58265 | 0.58265 | 0.58265 | 0.0 | 81.29 Neigh | 0.024916 | 0.024916 | 0.024916 | 0.0 | 3.48 Comm | 0.028197 | 0.028197 | 0.028197 | 0.0 | 3.93 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.07 Other | | 0.08044 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 1456822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456822 -514.94313 -514.94313 572.20913 -317.22957 -166.68058 2200.5375 -514.94313 0 1456900 -514.95532 -514.95532 -36.785738 -38.171218 -53.731512 -18.454482 -514.95532 0 1457000 -514.95534 -514.95534 1.5657541 -2.628068 2.2366809 5.0886495 -514.95534 0 1457100 -514.95534 -514.95534 4.7604303 2.1289938 6.7763545 5.3759427 -514.95534 0 1457200 -514.95534 -514.95534 0.47412206 0.82883405 -0.40799086 1.001523 -514.95534 0 1457264 -514.95534 -514.95534 -0.021896294 -0.011464982 -0.02984994 -0.024373959 -514.95534 0 Loop time of 0.493905 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 = -514.943125887 -514.955342614 -514.955342614 Force two-norm initial, final = 1.8786 4.87515e-05 Force max component initial, final = 1.7375 2.35738e-05 Final line search alpha, max atom move = 1 2.35738e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4069 | 0.4069 | 0.4069 | 0.0 | 82.38 Neigh | 0.029869 | 0.029869 | 0.029869 | 0.0 | 6.05 Comm | 0.014895 | 0.014895 | 0.014895 | 0.0 | 3.02 Output | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.02 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.08 Other | | 0.04177 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 1457264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457264 -514.76671 -514.76671 474.24424 -636.54336 -110.07474 2169.3508 -514.76671 0 1457300 -514.77823 -514.77823 -93.956318 175.19174 -331.49376 -125.56694 -514.77823 0 1457400 -514.77854 -514.77854 2.3576731 -1.4001751 4.1078441 4.3653503 -514.77854 0 1457500 -514.77855 -514.77855 5.8141746 5.3351942 7.1302223 4.9771072 -514.77855 0 1457600 -514.77855 -514.77855 0.06414298 0.092749134 0.20648108 -0.10680128 -514.77855 0 1457700 -514.77855 -514.77855 -0.00011223149 -0.00020266164 -4.0299715e-05 -9.373312e-05 -514.77855 0 1457711 -514.77855 -514.77855 -0.00015746572 -0.004826073 -0.0012996407 0.0056533165 -514.77855 0 Loop time of 0.49634 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 = -514.766706175 -514.778547764 -514.778547764 Force two-norm initial, final = 1.89907 5.98964e-06 Force max component initial, final = 1.71329 4.46382e-06 Final line search alpha, max atom move = 1 4.46382e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39685 | 0.39685 | 0.39685 | 0.0 | 79.96 Neigh | 0.043019 | 0.043019 | 0.043019 | 0.0 | 8.67 Comm | 0.015534 | 0.015534 | 0.015534 | 0.0 | 3.13 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.03 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.09 Other | | 0.04038 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 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 : 1457711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457711 -514.60171 -514.60171 428.79631 -787.55224 -60.034994 2133.9762 -514.60171 0 1457800 -514.61285 -514.61285 16.383591 3.8003797 11.192171 34.158222 -514.61285 0 1457900 -514.61292 -514.61292 -3.3888136 -5.1240035 -7.40448 2.3620427 -514.61292 0 1458000 -514.61292 -514.61292 0.13053194 0.24473606 0.071085084 0.075774679 -514.61292 0 1458100 -514.61292 -514.61292 0.024103164 0.033893261 0.027153301 0.011262929 -514.61292 0 1458200 -514.61292 -514.61292 -9.6530478e-05 -8.0410275e-05 -0.00014516388 -6.4017276e-05 -514.61292 0 1458300 -514.61292 -514.61292 2.9472098e-07 3.0688408e-07 3.2701988e-07 2.5025897e-07 -514.61292 0 1458337 -514.61292 -514.61292 -1.0374301e-07 -1.516557e-07 6.919743e-09 -1.6649307e-07 -514.61292 0 Loop time of 0.667466 on 1 procs for 626 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 = -514.60171052 -514.612916719 -514.612916719 Force two-norm initial, final = 1.89924 1.86121e-10 Force max component initial, final = 1.68574 1.31493e-10 Final line search alpha, max atom move = 1 1.31493e-10 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54741 | 0.54741 | 0.54741 | 0.0 | 82.01 Neigh | 0.044587 | 0.044587 | 0.044587 | 0.0 | 6.68 Comm | 0.020068 | 0.020068 | 0.020068 | 0.0 | 3.01 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.08 Other | | 0.05471 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 101 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 : 1458337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458337 -514.45854 -514.45854 404.0109 -733.60017 -58.658798 2004.2917 -514.45854 0 1458400 -514.468 -514.468 17.657912 -24.039205 12.016329 64.996613 -514.468 0 1458500 -514.4681 -514.4681 -1.0486303 -0.19152853 -1.2508356 -1.7035268 -514.4681 0 1458600 -514.4681 -514.4681 -0.66208501 0.20820374 -1.5353306 -0.65912822 -514.4681 0 1458700 -514.4681 -514.4681 0.1421249 -1.3839051 2.0691376 -0.25885782 -514.4681 0 1458800 -514.4681 -514.4681 0.036693785 -0.023691458 0.049381584 0.084391229 -514.4681 0 1458900 -514.4681 -514.4681 0.15024352 0.2117669 -0.013268672 0.25223234 -514.4681 0 1459000 -514.4681 -514.4681 0.0085734651 0.046018085 -0.0024856683 -0.017812021 -514.4681 0 1459100 -514.4681 -514.4681 1.4170295e-05 -0.00010988627 -0.00010565466 0.00025805181 -514.4681 0 1459200 -514.4681 -514.4681 -2.2654894e-08 -5.6328611e-08 -7.8537102e-08 6.6901032e-08 -514.4681 0 1459255 -514.4681 -514.4681 8.5911399e-09 9.9605424e-08 -4.906062e-08 -2.4771384e-08 -514.4681 0 Loop time of 0.974192 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 = -514.458544696 -514.468098546 -514.468098546 Force two-norm initial, final = 1.77748 9.45036e-11 Force max component initial, final = 1.58368 7.87435e-11 Final line search alpha, max atom move = 1 7.87435e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82586 | 0.82586 | 0.82586 | 0.0 | 84.77 Neigh | 0.035405 | 0.035405 | 0.035405 | 0.0 | 3.63 Comm | 0.028275 | 0.028275 | 0.028275 | 0.0 | 2.90 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.09 Other | | 0.08361 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1459255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459255 -514.34018 -514.34018 397.08098 -518.2209 -72.042202 1781.506 -514.34018 0 1459300 -514.34739 -514.34739 -24.395219 -3.7743524 -60.62626 -8.7850434 -514.34739 0 1459400 -514.34769 -514.34769 -5.4574129 -4.3700082 -4.8538187 -7.1484118 -514.34769 0 1459500 -514.34769 -514.34769 -0.76924978 -0.37907162 0.17347265 -2.1021504 -514.34769 0 1459600 -514.34769 -514.34769 -0.33195445 -0.12969092 -0.48635449 -0.37981794 -514.34769 0 1459700 -514.34769 -514.34769 0.00050765189 -0.0005976638 -0.00096820546 0.0030888249 -514.34769 0 1459800 -514.34769 -514.34769 3.8659847e-05 -1.5405768e-05 0.00011892453 1.2460775e-05 -514.34769 0 1459900 -514.34769 -514.34769 -6.9721359e-07 -4.8117109e-07 -3.462813e-07 -1.2641884e-06 -514.34769 0 1460000 -514.34769 -514.34769 2.0841196e-08 1.1202751e-07 5.1240491e-08 -1.0074441e-07 -514.34769 0 1460083 -514.34769 -514.34769 9.0913119e-09 1.7390794e-08 -1.1487647e-08 2.1370789e-08 -514.34769 0 Loop time of 0.995453 on 1 procs for 828 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 = -514.340176822 -514.347693479 -514.347693479 Force two-norm initial, final = 1.54777 2.56567e-11 Force max component initial, final = 1.408 1.6888e-11 Final line search alpha, max atom move = 1 1.6888e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86592 | 0.86592 | 0.86592 | 0.0 | 86.99 Neigh | 0.031004 | 0.031004 | 0.031004 | 0.0 | 3.11 Comm | 0.024979 | 0.024979 | 0.024979 | 0.0 | 2.51 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.08 Other | | 0.0726 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 1460083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460083 -514.24633 -514.24633 358.36812 -296.65244 -64.852188 1436.609 -514.24633 0 1460100 -514.25113 -514.25113 50.058511 366.49521 95.343464 -311.66314 -514.25113 0 1460200 -514.25161 -514.25161 -0.54575683 0.53157056 1.3279019 -3.496743 -514.25161 0 1460300 -514.25162 -514.25162 -5.3012771 -2.9584178 -8.0493267 -4.8960867 -514.25162 0 1460400 -514.25162 -514.25162 -0.43211337 -0.73273917 0.58923177 -1.1528327 -514.25162 0 1460500 -514.25162 -514.25162 -0.01697526 0.026447667 -0.05124425 -0.026129197 -514.25162 0 1460600 -514.25162 -514.25162 -0.00038222303 -0.0017821942 -0.00045614954 0.0010916747 -514.25162 0 1460631 -514.25162 -514.25162 -0.0022456899 -0.016868452 0.0080384346 0.002092948 -514.25162 0 Loop time of 0.597489 on 1 procs for 548 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 = -514.246334731 -514.251624542 -514.251624542 Force two-norm initial, final = 1.23291 1.51754e-05 Force max component initial, final = 1.1357 1.33394e-05 Final line search alpha, max atom move = 1 1.33394e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49008 | 0.49008 | 0.49008 | 0.0 | 82.02 Neigh | 0.039407 | 0.039407 | 0.039407 | 0.0 | 6.60 Comm | 0.018005 | 0.018005 | 0.018005 | 0.0 | 3.01 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.09 Other | | 0.04933 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1460631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460631 -514.17417 -514.17417 274.37451 -149.35703 -47.041818 1019.5224 -514.17417 0 1460700 -514.17716 -514.17716 30.036711 -7.4386372 50.554105 46.994665 -514.17716 0 1460800 -514.17718 -514.17718 2.6771281 0.97698458 5.0257755 2.0286242 -514.17718 0 1460900 -514.17718 -514.17718 0.45789043 0.52738861 0.57379303 0.27248966 -514.17718 0 1461000 -514.17718 -514.17718 0.66571401 1.9167831 2.3374742 -2.2571152 -514.17718 0 1461100 -514.17718 -514.17718 0.1525565 0.22161744 -0.0074466222 0.24349867 -514.17718 0 1461200 -514.17718 -514.17718 -0.016864168 -0.002886152 -0.061071054 0.013364701 -514.17718 0 1461252 -514.17718 -514.17718 -0.0041167917 0.032191024 -0.014430703 -0.030110695 -514.17718 0 Loop time of 0.656969 on 1 procs for 621 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 = -514.174169703 -514.177178019 -514.177178019 Force two-norm initial, final = 0.876957 4.39235e-05 Force max component initial, final = 0.806162 2.54594e-05 Final line search alpha, max atom move = 1 2.54594e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55025 | 0.55025 | 0.55025 | 0.0 | 83.76 Neigh | 0.031247 | 0.031247 | 0.031247 | 0.0 | 4.76 Comm | 0.019466 | 0.019466 | 0.019466 | 0.0 | 2.96 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.09 Other | | 0.0553 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1461252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461252 -514.11995 -514.11995 193.60198 -45.838606 -19.621477 646.26602 -514.11995 0 1461300 -514.12131 -514.12131 -7.4072068 -9.9651873 -9.5716437 -2.6847893 -514.12131 0 1461400 -514.12132 -514.12132 -0.61882563 -0.95574717 -0.93123488 0.030505155 -514.12132 0 1461500 -514.12132 -514.12132 -0.30605342 -0.53622861 0.025035516 -0.40696716 -514.12132 0 1461600 -514.12132 -514.12132 -0.22042073 -0.045193671 -0.32109336 -0.29497518 -514.12132 0 1461623 -514.12132 -514.12132 -0.031467324 -0.056116019 0.0057566415 -0.044042595 -514.12132 0 Loop time of 0.409046 on 1 procs for 371 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 = -514.119948071 -514.12132445 -514.12132445 Force two-norm initial, final = 0.560317 8.51429e-05 Force max component initial, final = 0.511106 4.4385e-05 Final line search alpha, max atom move = 1 4.4385e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33036 | 0.33036 | 0.33036 | 0.0 | 80.76 Neigh | 0.0319 | 0.0319 | 0.0319 | 0.0 | 7.80 Comm | 0.012578 | 0.012578 | 0.012578 | 0.0 | 3.07 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.09 Other | | 0.03374 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 1461623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461623 -514.08363 -514.08363 150.47251 28.593182 3.5844186 419.23994 -514.08363 0 1461700 -514.08423 -514.08423 -3.6883885 -6.4841177 3.296607 -7.8776548 -514.08423 0 1461800 -514.08423 -514.08423 -0.039430414 -0.013410771 0.14696775 -0.25184822 -514.08423 0 1461900 -514.08423 -514.08423 -0.018248838 -0.046327163 0.010490466 -0.018909817 -514.08423 0 1462000 -514.08423 -514.08423 -0.00073393251 -0.00065675307 -0.00088744918 -0.00065759529 -514.08423 0 1462100 -514.08423 -514.08423 2.4537633e-07 -2.3486338e-06 2.0187725e-06 1.0659903e-06 -514.08423 0 1462200 -514.08423 -514.08423 8.5873242e-10 -6.1818254e-09 4.5291349e-09 4.2288878e-09 -514.08423 0 1462205 -514.08423 -514.08423 -2.8276976e-09 9.490315e-09 -1.3073172e-08 -4.9002356e-09 -514.08423 0 Loop time of 0.579461 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 = -514.083629906 -514.084229563 -514.084229563 Force two-norm initial, final = 0.364449 1.41046e-11 Force max component initial, final = 0.3316 1.03412e-11 Final line search alpha, max atom move = 1 1.03412e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49591 | 0.49591 | 0.49591 | 0.0 | 85.58 Neigh | 0.017472 | 0.017472 | 0.017472 | 0.0 | 3.02 Comm | 0.016517 | 0.016517 | 0.016517 | 0.0 | 2.85 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.09 Other | | 0.0489 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 1462205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462205 -514.06752 -514.06752 87.286125 31.60468 9.9632702 220.29043 -514.06752 0 1462300 -514.06768 -514.06768 -0.094131622 0.34253683 0.015183603 -0.6401153 -514.06768 0 1462400 -514.06768 -514.06768 -1.1094288 -1.407356 -1.347473 -0.57345748 -514.06768 0 1462500 -514.06768 -514.06768 0.01497426 -0.0086602721 -0.031405651 0.084988703 -514.06768 0 1462600 -514.06768 -514.06768 -3.9792571e-05 0.0032206282 0.0026599849 -0.0059999908 -514.06768 0 1462700 -514.06768 -514.06768 -3.2856022e-06 -3.1942362e-06 -3.0409998e-06 -3.6215704e-06 -514.06768 0 1462800 -514.06768 -514.06768 3.9204875e-08 7.3192115e-08 5.9191593e-09 3.850335e-08 -514.06768 0 1462819 -514.06768 -514.06768 -5.0523263e-08 -3.9447753e-08 -4.7296099e-08 -6.4825938e-08 -514.06768 0 Loop time of 0.622842 on 1 procs for 614 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 = -514.067524175 -514.06768158 -514.06768158 Force two-norm initial, final = 0.191768 7.0909e-11 Force max component initial, final = 0.174256 5.128e-11 Final line search alpha, max atom move = 1 5.128e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53854 | 0.53854 | 0.53854 | 0.0 | 86.46 Neigh | 0.010943 | 0.010943 | 0.010943 | 0.0 | 1.76 Comm | 0.018133 | 0.018133 | 0.018133 | 0.0 | 2.91 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.09 Other | | 0.05455 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 1462819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462819 -514.0728 -514.0728 18.298437 20.286092 12.195308 22.413911 -514.0728 0 1462900 -514.07284 -514.07284 0.16185247 0.24412711 0.013516618 0.22791369 -514.07284 0 1463000 -514.07284 -514.07284 0.75006964 1.2614284 0.22318245 0.76559809 -514.07284 0 1463100 -514.07284 -514.07284 0.14624191 0.23276555 0.050903746 0.15505643 -514.07284 0 1463200 -514.07284 -514.07284 -0.00054782908 0.037819053 0.00026521265 -0.039727753 -514.07284 0 1463300 -514.07284 -514.07284 3.466229e-05 0.00064766891 -0.0010298543 0.00048617226 -514.07284 0 1463400 -514.07284 -514.07284 1.9056978e-05 -2.0384395e-05 4.6945293e-05 3.0610035e-05 -514.07284 0 1463415 -514.07284 -514.07284 -1.5235408e-06 8.0913704e-06 2.7509023e-06 -1.5412895e-05 -514.07284 0 Loop time of 0.596313 on 1 procs for 596 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 = -514.072799088 -514.072844272 -514.072844272 Force two-norm initial, final = 0.0517216 1.46698e-08 Force max component initial, final = 0.0197265 1.21927e-08 Final line search alpha, max atom move = 1 1.21927e-08 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52396 | 0.52396 | 0.52396 | 0.0 | 87.87 Neigh | 0.0024228 | 0.0024228 | 0.0024228 | 0.0 | 0.41 Comm | 0.016577 | 0.016577 | 0.016577 | 0.0 | 2.78 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.10 Other | | 0.05265 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1463415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463415 -514.09927 -514.09927 -79.112961 -26.820153 11.816768 -222.3355 -514.09927 0 1463500 -514.09958 -514.09958 18.515272 10.73188 23.576116 21.237819 -514.09958 0 1463600 -514.09958 -514.09958 0.12223778 -0.10417205 0.16376281 0.30712257 -514.09958 0 1463700 -514.09958 -514.09958 0.065672744 0.1496005 0.063997079 -0.016579351 -514.09958 0 1463800 -514.09958 -514.09958 0.01125874 0.0057199271 0.005128952 0.022927341 -514.09958 0 1463900 -514.09958 -514.09958 3.5717744e-08 -4.6928197e-07 2.8473069e-07 2.9170452e-07 -514.09958 0 1463997 -514.09958 -514.09958 1.367078e-09 -2.9431299e-09 -2.9430126e-09 9.9873764e-09 -514.09958 0 Loop time of 0.596777 on 1 procs for 582 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 = -514.099266786 -514.099582587 -514.099582587 Force two-norm initial, final = 0.208209 1.66062e-11 Force max component initial, final = 0.175884 7.90056e-12 Final line search alpha, max atom move = 1 7.90056e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51662 | 0.51662 | 0.51662 | 0.0 | 86.57 Neigh | 0.010249 | 0.010249 | 0.010249 | 0.0 | 1.72 Comm | 0.016827 | 0.016827 | 0.016827 | 0.0 | 2.82 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.09 Other | | 0.05243 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1463997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463997 -514.14559 -514.14559 -161.79019 -25.390931 22.941541 -482.92118 -514.14559 0 1464000 -514.14611 -514.14611 178.90464 94.838873 -383.90312 825.77817 -514.14611 0 1464100 -514.14652 -514.14652 -0.60258576 10.536647 -8.8908785 -3.4535254 -514.14652 0 1464200 -514.14653 -514.14653 2.8154994 -6.1946982 4.1832325 10.457964 -514.14653 0 1464300 -514.14653 -514.14653 0.11949981 -2.1083541 -0.033039329 2.4998928 -514.14653 0 1464400 -514.14653 -514.14653 0.088737662 0.065400518 -0.17237054 0.37318301 -514.14653 0 1464500 -514.14653 -514.14653 0.0029571746 -0.0093520989 0.014422007 0.0038016155 -514.14653 0 1464600 -514.14653 -514.14653 2.0115358e-05 4.8325133e-05 6.8847663e-05 -5.6826721e-05 -514.14653 0 1464668 -514.14653 -514.14653 1.526712e-05 1.3580079e-05 1.4168076e-05 1.8053203e-05 -514.14653 0 Loop time of 0.714029 on 1 procs for 671 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 = -514.145585296 -514.146526276 -514.146526276 Force two-norm initial, final = 0.423267 2.11121e-08 Force max component initial, final = 0.382005 1.42802e-08 Final line search alpha, max atom move = 1 1.42802e-08 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60079 | 0.60079 | 0.60079 | 0.0 | 84.14 Neigh | 0.029558 | 0.029558 | 0.029558 | 0.0 | 4.14 Comm | 0.021225 | 0.021225 | 0.021225 | 0.0 | 2.97 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.09 Other | | 0.06171 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 1464668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464668 -514.2102 -514.2102 -225.93358 57.440026 52.703297 -787.94406 -514.2102 0 1464700 -514.21222 -514.21222 4.2815508 -4.2613172 35.66847 -18.562501 -514.21222 0 1464800 -514.21231 -514.21231 1.8177899 2.287438 1.7006396 1.4652923 -514.21231 0 1464900 -514.21231 -514.21231 -0.31691349 -0.8998248 0.69058972 -0.74150538 -514.21231 0 1465000 -514.21231 -514.21231 0.7611246 1.2479207 0.063646665 0.97180647 -514.21231 0 1465100 -514.21231 -514.21231 -0.039776505 -0.22771255 0.059976732 0.048406301 -514.21231 0 1465200 -514.21231 -514.21231 -0.0010184785 -0.0054134807 0.001966193 0.00039185213 -514.21231 0 1465300 -514.21231 -514.21231 -2.0078523e-05 -5.4032066e-05 -4.5032389e-05 3.8828888e-05 -514.21231 0 1465400 -514.21231 -514.21231 -1.0013496e-06 2.0482612e-06 8.9344913e-06 -1.3986801e-05 -514.21231 0 1465500 -514.21231 -514.21231 -3.8254579e-08 -5.7607897e-08 -4.4148766e-08 -1.3007074e-08 -514.21231 0 1465509 -514.21231 -514.21231 1.6187184e-08 1.2780842e-08 8.5135918e-09 2.7267117e-08 -514.21231 0 Loop time of 0.936995 on 1 procs for 841 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 = -514.210203717 -514.212311743 -514.212311743 Force two-norm initial, final = 0.676655 3.56793e-11 Force max component initial, final = 0.623217 2.15667e-11 Final line search alpha, max atom move = 1 2.15667e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7903 | 0.7903 | 0.7903 | 0.0 | 84.34 Neigh | 0.042219 | 0.042219 | 0.042219 | 0.0 | 4.51 Comm | 0.026628 | 0.026628 | 0.026628 | 0.0 | 2.84 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.09 Other | | 0.07682 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1465509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465509 -514.29372 -514.29372 -299.35238 185.29045 76.435703 -1159.7833 -514.29372 0 1465600 -514.2978 -514.2978 35.735158 7.5036353 29.242154 70.459685 -514.2978 0 1465700 -514.29784 -514.29784 4.7802345 3.3642808 -1.2521266 12.228549 -514.29784 0 1465800 -514.29785 -514.29785 -9.5366321 -9.5274497 -7.9317133 -11.150733 -514.29785 0 1465900 -514.29785 -514.29785 -2.8192761 -4.8096304 9.1185766 -12.766775 -514.29785 0 1466000 -514.29785 -514.29785 0.10625229 2.1836643 -0.21300275 -1.6519047 -514.29785 0 1466028 -514.29785 -514.29785 0.23933626 0.2603849 0.27549535 0.18212853 -514.29785 0 Loop time of 0.604377 on 1 procs for 519 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 = -514.293721219 -514.297852168 -514.297852168 Force two-norm initial, final = 0.991621 0.000335667 Force max component initial, final = 0.917171 0.000217817 Final line search alpha, max atom move = 1 0.000217817 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47062 | 0.47062 | 0.47062 | 0.0 | 77.87 Neigh | 0.063928 | 0.063928 | 0.063928 | 0.0 | 10.58 Comm | 0.019793 | 0.019793 | 0.019793 | 0.0 | 3.27 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.08 Other | | 0.04942 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 132 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 : 1466028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466028 -514.39973 -514.39973 -324.33303 403.32601 101.21016 -1477.5353 -514.39973 0 1466100 -514.40577 -514.40577 67.087456 14.503797 87.524672 99.233898 -514.40577 0 1466200 -514.4059 -514.4059 17.476203 16.84368 14.687682 20.897247 -514.4059 0 1466300 -514.40592 -514.40592 7.4219987 -0.57597831 1.2892705 21.552704 -514.40592 0 1466400 -514.40593 -514.40593 -1.0932558 -0.21212872 -1.3061761 -1.7614627 -514.40593 0 1466500 -514.40593 -514.40593 -0.002398387 -0.023260074 -0.013842099 0.029907013 -514.40593 0 1466600 -514.40593 -514.40593 0.0083438476 0.0059193191 0.0061961269 0.012916097 -514.40593 0 1466624 -514.40593 -514.40593 -9.8337069e-06 4.7547346e-05 -0.0001750877 9.8039231e-05 -514.40593 0 Loop time of 0.723969 on 1 procs for 596 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 = -514.399732453 -514.405930299 -514.405930299 Force two-norm initial, final = 1.28103 3.00155e-07 Force max component initial, final = 1.16819 1.38398e-07 Final line search alpha, max atom move = 1 1.38398e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50283 | 0.50283 | 0.50283 | 0.0 | 69.46 Neigh | 0.14187 | 0.14187 | 0.14187 | 0.0 | 19.60 Comm | 0.026421 | 0.026421 | 0.026421 | 0.0 | 3.65 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.07 Other | | 0.05219 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 310 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466624 -514.53038 -514.53038 -333.48015 634.64043 106.13566 -1741.2166 -514.53038 0 1466700 -514.53866 -514.53866 6.0394026 3.4831587 -9.9283971 24.563446 -514.53866 0 1466800 -514.53875 -514.53875 -4.1286111 -8.8221991 -0.85938073 -2.7042534 -514.53875 0 1466900 -514.53875 -514.53875 0.0691526 2.2023014 0.12530303 -2.1201466 -514.53875 0 1467000 -514.53875 -514.53875 0.3073683 0.38852416 0.1724579 0.36112284 -514.53875 0 1467100 -514.53875 -514.53875 0.2946986 0.10893975 -0.077612628 0.85276867 -514.53875 0 1467200 -514.53875 -514.53875 0.11669942 0.056771814 0.25559042 0.037736024 -514.53875 0 1467300 -514.53875 -514.53875 0.0028360453 0.0015462165 -0.0064511433 0.013413063 -514.53875 0 1467400 -514.53875 -514.53875 0.0001898695 -0.00074457933 0.0014861575 -0.00017196967 -514.53875 0 1467490 -514.53875 -514.53875 1.7925335e-06 -5.7152836e-06 6.5922901e-06 4.500594e-06 -514.53875 0 Loop time of 0.909538 on 1 procs for 866 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 = -514.530379123 -514.538749915 -514.538749915 Force two-norm initial, final = 1.54026 8.09464e-09 Force max component initial, final = 1.3763 5.20958e-09 Final line search alpha, max atom move = 1 5.20958e-09 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74947 | 0.74947 | 0.74947 | 0.0 | 82.40 Neigh | 0.052116 | 0.052116 | 0.052116 | 0.0 | 5.73 Comm | 0.028112 | 0.028112 | 0.028112 | 0.0 | 3.09 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.09 Other | | 0.07885 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 1467490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467490 -514.68635 -514.68635 -409.7691 714.56102 78.618675 -2022.487 -514.68635 0 1467500 -514.69536 -514.69536 277.5409 571.85227 -207.24508 468.01551 -514.69536 0 1467600 -514.69719 -514.69719 31.959299 -29.873445 34.845052 90.906291 -514.69719 0 1467700 -514.69735 -514.69735 -19.041881 -26.562201 -29.26973 -1.2937104 -514.69735 0 1467800 -514.69738 -514.69738 -10.26413 -16.349985 -15.993672 1.5512672 -514.69738 0 1467900 -514.69738 -514.69738 -6.7604612 -6.0225863 -12.131443 -2.1273542 -514.69738 0 1468000 -514.69738 -514.69738 -0.44865938 -0.096110979 -0.1909513 -1.0589159 -514.69738 0 1468100 -514.69738 -514.69738 -0.25148402 -0.070336371 -0.085447809 -0.59866789 -514.69738 0 1468200 -514.69738 -514.69738 0.082072093 0.10263098 0.076170349 0.067414946 -514.69738 0 1468300 -514.69738 -514.69738 0.0237622 0.016377182 0.032545549 0.022363871 -514.69738 0 1468400 -514.69738 -514.69738 -3.6292642e-05 7.1980679e-07 0.00022175904 -0.00033135677 -514.69738 0 1468500 -514.69738 -514.69738 5.4446473e-06 -1.8884041e-05 1.528582e-05 1.9932163e-05 -514.69738 0 1468600 -514.69738 -514.69738 -1.9811789e-07 -1.5634559e-07 -1.9814559e-07 -2.3986249e-07 -514.69738 0 1468652 -514.69738 -514.69738 2.5630498e-08 3.7171619e-08 1.0816492e-07 -6.8445041e-08 -514.69738 0 Loop time of 1.47217 on 1 procs for 1162 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.686350981 -514.697384995 -514.697384995 Force two-norm initial, final = 1.77824 1.14895e-10 Force max component initial, final = 1.59818 8.5453e-11 Final line search alpha, max atom move = 1 8.5453e-11 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0857 | 1.0857 | 1.0857 | 0.0 | 73.75 Neigh | 0.23233 | 0.23233 | 0.23233 | 0.0 | 15.78 Comm | 0.047933 | 0.047933 | 0.047933 | 0.0 | 3.26 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.02 Modify | 0.0011489 | 0.0011489 | 0.0011489 | 0.0 | 0.08 Other | | 0.1048 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 458 Dangerous builds = 367 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468652 -514.8655 -514.8655 -484.42475 640.31258 88.497052 -2182.0839 -514.8655 0 1468700 -514.87783 -514.87783 -57.77924 170.42816 -274.3483 -69.41758 -514.87783 0 1468800 -514.87816 -514.87816 -1.2828273 0.4516592 -2.3796797 -1.9204614 -514.87816 0 1468900 -514.87816 -514.87816 -2.5943277 -4.829333 1.7255686 -4.6792186 -514.87816 0 1469000 -514.87816 -514.87816 -0.013136677 -0.032987658 -0.016122527 0.0097001557 -514.87816 0 1469082 -514.87816 -514.87816 0.018214753 0.014176582 0.0042989532 0.036168725 -514.87816 0 Loop time of 0.465549 on 1 procs for 430 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 = -514.86549828 -514.878161311 -514.878161311 Force two-norm initial, final = 1.88963 3.09338e-05 Force max component initial, final = 1.72374 2.85784e-05 Final line search alpha, max atom move = 1 2.85784e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37384 | 0.37384 | 0.37384 | 0.0 | 80.30 Neigh | 0.037226 | 0.037226 | 0.037226 | 0.0 | 8.00 Comm | 0.014925 | 0.014925 | 0.014925 | 0.0 | 3.21 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.09 Other | | 0.03908 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1469082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469082 -515.05842 -515.05842 -548.7692 436.69476 146.07334 -2229.0757 -515.05842 0 1469100 -515.07028 -515.07028 -23.666178 -57.308076 -48.645904 34.955447 -515.07028 0 1469200 -515.07155 -515.07155 -10.232707 -24.220455 8.6409038 -15.118571 -515.07155 0 1469300 -515.07156 -515.07156 -4.6952749 -7.9735328 -5.5363657 -0.5759262 -515.07156 0 1469400 -515.07157 -515.07157 -1.5492427 -0.14535468 1.370721 -5.8730944 -515.07157 0 1469500 -515.07157 -515.07157 0.43887652 3.204622 -0.56988451 -1.3181079 -515.07157 0 1469600 -515.07157 -515.07157 -0.058841679 -0.035857255 -0.058503491 -0.082164289 -515.07157 0 1469637 -515.07157 -515.07157 0.018588668 0.024761556 0.022393282 0.0086111655 -515.07157 0 Loop time of 1.28838 on 1 procs for 555 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 = -515.05841563 -515.071566764 -515.071566764 Force two-norm initial, final = 1.89629 3.54581e-05 Force max component initial, final = 1.7603 1.95426e-05 Final line search alpha, max atom move = 1 1.95426e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0131 | 1.0131 | 1.0131 | 0.0 | 78.63 Neigh | 0.099524 | 0.099524 | 0.099524 | 0.0 | 7.72 Comm | 0.036391 | 0.036391 | 0.036391 | 0.0 | 2.82 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.04 Other | | 0.1387 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1469637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469637 -515.25293 -515.25293 -598.36395 159.95272 211.78246 -2166.827 -515.25293 0 1469700 -515.26558 -515.26558 19.928934 24.858077 23.658753 11.269972 -515.26558 0 1469800 -515.26579 -515.26579 -6.5191675 13.870234 -33.755853 0.32811685 -515.26579 0 1469900 -515.2658 -515.2658 -0.29292461 -1.8735138 0.57268277 0.42205716 -515.2658 0 1470000 -515.2658 -515.2658 0.28758662 0.4626669 0.90439304 -0.50430008 -515.2658 0 1470100 -515.2658 -515.2658 0.07165602 -0.14179331 0.19391689 0.16284448 -515.2658 0 1470183 -515.2658 -515.2658 -0.070920997 -0.015520644 -0.10972409 -0.08751826 -515.2658 0 Loop time of 0.64372 on 1 procs for 546 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 = -515.252927656 -515.265803032 -515.265803032 Force two-norm initial, final = 1.82778 0.000113557 Force max component initial, final = 1.7106 8.65934e-05 Final line search alpha, max atom move = 1 8.65934e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52225 | 0.52225 | 0.52225 | 0.0 | 81.13 Neigh | 0.055563 | 0.055563 | 0.055563 | 0.0 | 8.63 Comm | 0.0186 | 0.0186 | 0.0186 | 0.0 | 2.89 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.08 Other | | 0.04671 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 126 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 : 1470183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470183 -515.43723 -515.43723 -636.21624 -126.36157 256.77742 -2039.0646 -515.43723 0 1470200 -515.44845 -515.44845 12.60518 95.646065 -4.6916472 -53.138879 -515.44845 0 1470300 -515.44929 -515.44929 -24.244168 -12.898903 -6.7001147 -53.133487 -515.44929 0 1470400 -515.44933 -515.44933 1.111177 -2.1167171 -2.7777669 8.2280151 -515.44933 0 1470500 -515.44933 -515.44933 -1.4566281 -0.88969452 -2.2681608 -1.2120289 -515.44933 0 1470600 -515.44933 -515.44933 0.0015900011 0.0034768431 -0.0093736491 0.010666809 -515.44933 0 1470700 -515.44933 -515.44933 0.00086075795 0.00053896179 0.0010094656 0.0010338464 -515.44933 0 1470737 -515.44933 -515.44933 -2.2364085e-05 -0.00025466743 8.5012694e-05 0.00010256248 -515.44933 0 Loop time of 0.855714 on 1 procs for 554 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 = -515.437230242 -515.449328881 -515.449328881 Force two-norm initial, final = 1.73025 2.73275e-07 Force max component initial, final = 1.60926 2.0091e-07 Final line search alpha, max atom move = 1 2.0091e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65841 | 0.65841 | 0.65841 | 0.0 | 76.94 Neigh | 0.12304 | 0.12304 | 0.12304 | 0.0 | 14.38 Comm | 0.023091 | 0.023091 | 0.023091 | 0.0 | 2.70 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.06 Other | | 0.05051 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 Neighbor list builds = 212 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470737 -515.60017 -515.60017 -614.06959 -345.99408 300.39388 -1796.6086 -515.60017 0 1470800 -515.61043 -515.61043 -4.8771863 -7.7061442 -10.27786 3.3524455 -515.61043 0 1470900 -515.6105 -515.6105 -1.6266621 -13.85805 2.7867463 6.1913176 -515.6105 0 1471000 -515.6105 -515.6105 0.7238674 1.2862557 -0.10078648 0.98613302 -515.6105 0 1471100 -515.6105 -515.6105 0.16293295 0.37076402 0.40513979 -0.28710497 -515.6105 0 1471200 -515.6105 -515.6105 0.081569298 0.010815853 0.0065046107 0.22738743 -515.6105 0 1471300 -515.6105 -515.6105 0.11114532 0.17271561 -0.21365749 0.37437784 -515.6105 0 1471400 -515.6105 -515.6105 0.045741615 0.15634051 -0.093407985 0.074292318 -515.6105 0 1471500 -515.6105 -515.6105 -0.0040702402 -0.038548673 0.0060583967 0.020279555 -515.6105 0 1471513 -515.6105 -515.6105 0.0072710611 0.0031895583 0.016199016 0.0024246093 -515.6105 0 Loop time of 0.828692 on 1 procs for 776 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 = -515.600172098 -515.610501343 -515.610501343 Force two-norm initial, final = 1.56227 2.64722e-05 Force max component initial, final = 1.41749 1.27754e-05 Final line search alpha, max atom move = 1 1.27754e-05 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68205 | 0.68205 | 0.68205 | 0.0 | 82.30 Neigh | 0.050412 | 0.050412 | 0.050412 | 0.0 | 6.08 Comm | 0.025104 | 0.025104 | 0.025104 | 0.0 | 3.03 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.09 Other | | 0.07024 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 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 : 1471513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471513 -515.72911 -515.72911 -503.42343 -458.79701 368.3069 -1419.7802 -515.72911 0 1471600 -515.73646 -515.73646 -4.2291068 22.152387 -7.5976454 -27.242062 -515.73646 0 1471700 -515.73649 -515.73649 -6.3094037 -10.914439 -3.1779259 -4.8358463 -515.73649 0 1471800 -515.73649 -515.73649 1.5975387 1.2315622 -0.90765058 4.4687045 -515.73649 0 1471900 -515.73649 -515.73649 0.053442848 1.0660908 -1.1218792 0.2161169 -515.73649 0 1472000 -515.73649 -515.73649 -0.0011907203 -0.0039509255 0.001821205 -0.0014424405 -515.73649 0 1472100 -515.73649 -515.73649 -1.8994404e-06 -0.00015195464 0.00020199241 -5.5736098e-05 -515.73649 0 1472200 -515.73649 -515.73649 3.5508201e-05 2.062144e-05 4.5763222e-05 4.013994e-05 -515.73649 0 1472300 -515.73649 -515.73649 1.3592753e-08 4.6369822e-08 -1.9076229e-08 1.3484667e-08 -515.73649 0 1472305 -515.73649 -515.73649 -1.2762216e-08 -1.0658601e-07 1.147308e-08 5.6826287e-08 -515.73649 0 Loop time of 0.850772 on 1 procs for 792 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 = -515.729109819 -515.736488289 -515.736488289 Force two-norm initial, final = 1.29722 9.67718e-11 Force max component initial, final = 1.11988 8.406e-11 Final line search alpha, max atom move = 1 8.406e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72003 | 0.72003 | 0.72003 | 0.0 | 84.63 Neigh | 0.037423 | 0.037423 | 0.037423 | 0.0 | 4.40 Comm | 0.023917 | 0.023917 | 0.023917 | 0.0 | 2.81 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.08 Other | | 0.06853 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20162 ave 20162 max 20162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20162 Ave neighs/atom = 173.81 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 : 1472305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472305 -515.81029 -515.81029 -235.91679 -442.49952 493.25531 -758.50616 -515.81029 0 1472400 -515.81354 -515.81354 -4.5840786 1.9218325 -0.88531583 -14.788752 -515.81354 0 1472500 -515.81356 -515.81356 7.5861401 4.7117935 4.9250476 13.121579 -515.81356 0 1472600 -515.81357 -515.81357 -2.0919567 -1.1862971 -1.2626031 -3.8269698 -515.81357 0 1472700 -515.81357 -515.81357 -0.041277896 -0.026117784 0.024727037 -0.12244294 -515.81357 0 1472800 -515.81357 -515.81357 -0.074300213 -0.10195366 -0.024757155 -0.096189829 -515.81357 0 1472900 -515.81357 -515.81357 -0.06551071 0.039180426 -0.087461136 -0.14825142 -515.81357 0 1473000 -515.81357 -515.81357 -0.025950942 -0.025049717 -0.032548101 -0.020255008 -515.81357 0 1473100 -515.81357 -515.81357 2.6399549e-05 7.5773679e-05 7.5239528e-06 -4.0989844e-06 -515.81357 0 1473200 -515.81357 -515.81357 8.3429149e-08 1.9590982e-07 1.9964636e-07 -1.4526873e-07 -515.81357 0 1473292 -515.81357 -515.81357 -1.68556e-08 -2.4646027e-08 -7.8329437e-09 -1.8087829e-08 -515.81357 0 Loop time of 1.06131 on 1 procs for 987 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 = -515.810291037 -515.813573883 -515.813573883 Force two-norm initial, final = 0.852132 2.61306e-11 Force max component initial, final = 0.598162 1.94372e-11 Final line search alpha, max atom move = 1 1.94372e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86161 | 0.86161 | 0.86161 | 0.0 | 81.18 Neigh | 0.07656 | 0.07656 | 0.07656 | 0.0 | 7.21 Comm | 0.032812 | 0.032812 | 0.032812 | 0.0 | 3.09 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.09 Other | | 0.08921 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20162 ave 20162 max 20162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20162 Ave neighs/atom = 173.81 Neighbor list builds = 162 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473292 -515.83482 -515.83482 126.22095 -380.33907 644.46043 114.54148 -515.83482 0 1473300 -515.83553 -515.83553 -115.44713 -46.310988 -243.02367 -57.006722 -515.83553 0 1473400 -515.83561 -515.83561 1.9083819 6.4375921 -10.959718 10.247272 -515.83561 0 1473500 -515.83562 -515.83562 -1.2578728 3.0128098 -3.7342573 -3.052171 -515.83562 0 1473600 -515.83562 -515.83562 1.6111395 1.0096907 1.281897 2.5418309 -515.83562 0 1473700 -515.83562 -515.83562 -0.007481204 -0.018697389 -0.0051606152 0.0014143927 -515.83562 0 1473743 -515.83562 -515.83562 0.00052091651 -0.0026120655 0.0024946414 0.0016801736 -515.83562 0 Loop time of 0.570454 on 1 procs for 451 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 = -515.834815257 -515.835621874 -515.835621874 Force two-norm initial, final = 0.615499 5.31049e-06 Force max component initial, final = 0.508182 2.06032e-06 Final line search alpha, max atom move = 1 2.06032e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47589 | 0.47589 | 0.47589 | 0.0 | 83.42 Neigh | 0.024756 | 0.024756 | 0.024756 | 0.0 | 4.34 Comm | 0.027294 | 0.027294 | 0.027294 | 0.0 | 4.78 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.08 Other | | 0.04193 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4390 ave 4390 max 4390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20150 ave 20150 max 20150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20150 Ave neighs/atom = 173.707 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 : 1473743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473743 -515.81008 -515.81008 286.38001 -510.60232 728.53888 641.20347 -515.81008 0 1473800 -515.81131 -515.81131 1.9996238 -2.5093585 16.898482 -8.390252 -515.81131 0 1473900 -515.81132 -515.81132 -0.25482717 1.1913648 -1.0052186 -0.9506277 -515.81132 0 1474000 -515.81132 -515.81132 -0.14591589 0.16088541 -0.40290064 -0.19573242 -515.81132 0 1474100 -515.81132 -515.81132 -0.0043126301 0.057199398 0.055794443 -0.12593173 -515.81132 0 1474200 -515.81132 -515.81132 0.0036909208 0.0040265036 0.0026465198 0.004399739 -515.81132 0 1474269 -515.81132 -515.81132 -0.00045811755 -0.0012949434 -0.00030410865 0.00022469943 -515.81132 0 Loop time of 0.555828 on 1 procs for 526 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 = -515.810077154 -515.811323664 -515.811323664 Force two-norm initial, final = 0.882827 1.76968e-06 Force max component initial, final = 0.574521 1.02163e-06 Final line search alpha, max atom move = 1 1.02163e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46157 | 0.46157 | 0.46157 | 0.0 | 83.04 Neigh | 0.02027 | 0.02027 | 0.02027 | 0.0 | 3.65 Comm | 0.025185 | 0.025185 | 0.025185 | 0.0 | 4.53 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.09 Other | | 0.04821 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20150 ave 20150 max 20150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20150 Ave neighs/atom = 173.707 Neighbor list builds = 43 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 : 1474269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474269 -515.75421 -515.75421 232.8059 -760.19721 720.98383 737.63109 -515.75421 0 1474300 -515.75614 -515.75614 -36.518895 -11.473673 -42.763537 -55.319475 -515.75614 0 1474400 -515.75619 -515.75619 6.7993146 3.4489896 10.073989 6.8749652 -515.75619 0 1474500 -515.75619 -515.75619 0.27314 1.8806023 0.66493545 -1.7261177 -515.75619 0 1474600 -515.75619 -515.75619 0.013587559 0.017897474 0.0030068289 0.019858374 -515.75619 0 1474700 -515.75619 -515.75619 6.4482237e-07 -1.7258355e-05 3.2056484e-05 -1.2863661e-05 -515.75619 0 1474800 -515.75619 -515.75619 -2.2629787e-08 -1.5144674e-08 -3.1858063e-08 -2.0886623e-08 -515.75619 0 1474804 -515.75619 -515.75619 1.933573e-08 2.2064275e-09 3.827675e-09 5.1973088e-08 -515.75619 0 Loop time of 0.569383 on 1 procs for 535 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 = -515.754214291 -515.756194176 -515.756194176 Force two-norm initial, final = 1.0381 4.20721e-11 Force max component initial, final = 0.599562 4.09875e-11 Final line search alpha, max atom move = 1 4.09875e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47999 | 0.47999 | 0.47999 | 0.0 | 84.30 Neigh | 0.02317 | 0.02317 | 0.02317 | 0.0 | 4.07 Comm | 0.016617 | 0.016617 | 0.016617 | 0.0 | 2.92 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.09 Other | | 0.04896 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20146 ave 20146 max 20146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20146 Ave neighs/atom = 173.672 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 : 1474804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474804 -515.6797 -515.6797 126.55443 -912.4169 644.63713 647.44307 -515.6797 0 1474900 -515.68165 -515.68165 3.7280094 2.3746027 0.89507158 7.9143539 -515.68165 0 1475000 -515.68165 -515.68165 0.31399591 0.43541156 -2.0436972 2.5502733 -515.68165 0 1475100 -515.68166 -515.68166 -1.3287534 1.2586733 -0.55190187 -4.6930318 -515.68166 0 1475200 -515.68166 -515.68166 -0.46137575 -1.8130138 -1.5760102 2.0048968 -515.68166 0 1475300 -515.68166 -515.68166 -0.003591687 -0.004258647 -0.0041513315 -0.0023650825 -515.68166 0 1475400 -515.68166 -515.68166 -7.127187e-05 -6.0362789e-05 2.0175479e-05 -0.0001736283 -515.68166 0 1475490 -515.68166 -515.68166 -1.1939101e-06 -1.8530261e-06 -1.067299e-06 -6.6140519e-07 -515.68166 0 Loop time of 0.989963 on 1 procs for 686 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.679704102 -515.681655437 -515.681655437 Force two-norm initial, final = 1.04843 2.16964e-09 Force max component initial, final = 0.719678 1.46225e-09 Final line search alpha, max atom move = 1 1.46225e-09 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84351 | 0.84351 | 0.84351 | 0.0 | 85.21 Neigh | 0.031967 | 0.031967 | 0.031967 | 0.0 | 3.23 Comm | 0.02173 | 0.02173 | 0.02173 | 0.0 | 2.20 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.07 Other | | 0.09198 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20186 ave 20186 max 20186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20186 Ave neighs/atom = 174.017 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 : 1475490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475490 -515.59492 -515.59492 164.31761 -730.27844 562.79359 660.43769 -515.59492 0 1475500 -515.59677 -515.59677 -15.046748 -24.021482 -14.439517 -6.6792441 -515.59677 0 1475600 -515.59689 -515.59689 -0.10837501 -0.1802275 0.16156061 -0.30645812 -515.59689 0 1475700 -515.59689 -515.59689 -0.19868981 -0.32761415 0.0239983 -0.29245358 -515.59689 0 1475800 -515.59689 -515.59689 -0.0011071746 0.0025409584 -0.0025288101 -0.0033336722 -515.59689 0 1475807 -515.59689 -515.59689 0.0049190027 -0.0155193 0.013681146 0.016595162 -515.59689 0 Loop time of 0.552434 on 1 procs for 317 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 = -515.594921497 -515.596893005 -515.596893005 Force two-norm initial, final = 0.931759 2.1101e-05 Force max component initial, final = 0.576031 1.30888e-05 Final line search alpha, max atom move = 1 1.30888e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43304 | 0.43304 | 0.43304 | 0.0 | 78.39 Neigh | 0.015622 | 0.015622 | 0.015622 | 0.0 | 2.83 Comm | 0.034646 | 0.034646 | 0.034646 | 0.0 | 6.27 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.06 Other | | 0.0687 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20358 ave 20358 max 20358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20358 Ave neighs/atom = 175.5 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 : 1475807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475807 -515.50769 -515.50769 313.8063 -320.45718 493.27762 768.59845 -515.50769 0 1475900 -515.50981 -515.50981 -10.428688 -19.792403 -8.1744236 -3.3192362 -515.50981 0 1476000 -515.50981 -515.50981 2.8903896 3.5754584 1.3868034 3.7089069 -515.50981 0 1476100 -515.50981 -515.50981 -0.11822594 -0.50414467 -0.1188804 0.26834725 -515.50981 0 1476200 -515.50981 -515.50981 0.84516113 2.349456 1.5495722 -1.3635448 -515.50981 0 1476300 -515.50981 -515.50981 0.068574249 0.33657005 0.17917491 -0.31002222 -515.50981 0 1476400 -515.50981 -515.50981 0.094645583 0.1101307 0.11513143 0.058674623 -515.50981 0 1476500 -515.50981 -515.50981 0.017821335 0.022014143 0.021406124 0.010043738 -515.50981 0 1476596 -515.50981 -515.50981 3.4125501e-05 5.4859932e-05 1.3814859e-05 3.3701712e-05 -515.50981 0 Loop time of 0.919156 on 1 procs for 789 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 = -515.507687422 -515.509814434 -515.509814434 Force two-norm initial, final = 0.809932 5.20348e-08 Force max component initial, final = 0.606286 4.32868e-08 Final line search alpha, max atom move = 1 4.32868e-08 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79381 | 0.79381 | 0.79381 | 0.0 | 86.36 Neigh | 0.018599 | 0.018599 | 0.018599 | 0.0 | 2.02 Comm | 0.025458 | 0.025458 | 0.025458 | 0.0 | 2.77 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.09 Other | | 0.08035 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20330 ave 20330 max 20330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20330 Ave neighs/atom = 175.259 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 : 1476596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476596 -515.57874 -515.57874 -360.95074 -5.7295437 -45.078742 -1032.0439 -515.57874 0 1476600 -515.58081 -515.58081 -756.42577 -797.1074 -932.20397 -539.96594 -515.58081 0 1476700 -515.58161 -515.58161 7.3257637 -5.6776882 -2.3795725 30.034552 -515.58161 0 1476800 -515.58164 -515.58164 12.53084 1.0942848 3.6212771 32.876958 -515.58164 0 1476900 -515.58165 -515.58165 5.6097058 0.7015405 1.5475468 14.58003 -515.58165 0 1477000 -515.58165 -515.58165 0.34884899 -0.50033998 2.1147396 -0.56785267 -515.58165 0 1477100 -515.58165 -515.58165 0.0004194886 -0.10219181 0.26821493 -0.16476466 -515.58165 0 1477200 -515.58165 -515.58165 -0.0047249303 0.0377312 0.082466888 -0.13437288 -515.58165 0 1477300 -515.58165 -515.58165 -0.04973657 -0.0096134593 -0.22606297 0.086466722 -515.58165 0 1477400 -515.58165 -515.58165 0.00048504328 0.00079908801 0.0007444796 -8.8437786e-05 -515.58165 0 1477500 -515.58165 -515.58165 9.6503953e-06 8.3478738e-06 1.4581163e-05 6.022149e-06 -515.58165 0 1477578 -515.58165 -515.58165 -6.9772689e-08 -3.4629173e-07 -5.0978504e-07 6.4675871e-07 -515.58165 0 Loop time of 1.44795 on 1 procs for 982 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 = -515.578736769 -515.581654372 -515.581654372 Force two-norm initial, final = 0.864246 7.075e-10 Force max component initial, final = 0.814202 5.10285e-10 Final line search alpha, max atom move = 1 5.10285e-10 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0449 | 1.0449 | 1.0449 | 0.0 | 72.16 Neigh | 0.24589 | 0.24589 | 0.24589 | 0.0 | 16.98 Comm | 0.048166 | 0.048166 | 0.048166 | 0.0 | 3.33 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.02 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.08 Other | | 0.1076 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20318 ave 20318 max 20318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20318 Ave neighs/atom = 175.155 Neighbor list builds = 438 Dangerous builds = 396 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477578 -515.49669 -515.49669 449.54911 107.66724 420.47309 820.507 -515.49669 0 1477600 -515.49856 -515.49856 -38.786815 -22.930554 -32.678917 -60.750976 -515.49856 0 1477700 -515.49871 -515.49871 -1.0217574 6.8282087 -5.0418385 -4.8516422 -515.49871 0 1477800 -515.49871 -515.49871 0.012799821 0.031113035 0.39805104 -0.39076461 -515.49871 0 1477900 -515.49871 -515.49871 -0.14439497 0.38373466 -0.085934385 -0.7309852 -515.49871 0 1478000 -515.49871 -515.49871 0.1399923 0.019176752 0.0916228 0.30917735 -515.49871 0 1478019 -515.49871 -515.49871 -0.0018658774 0.00043938594 -0.0048909862 -0.0011460318 -515.49871 0 Loop time of 0.598862 on 1 procs for 441 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 = -515.496687584 -515.498711075 -515.498711075 Force two-norm initial, final = 0.773005 7.14346e-06 Force max component initial, final = 0.647215 3.85868e-06 Final line search alpha, max atom move = 1 3.85868e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48996 | 0.48996 | 0.48996 | 0.0 | 81.82 Neigh | 0.056549 | 0.056549 | 0.056549 | 0.0 | 9.44 Comm | 0.014362 | 0.014362 | 0.014362 | 0.0 | 2.40 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.07 Other | | 0.03747 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20306 ave 20306 max 20306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20306 Ave neighs/atom = 175.052 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 : 1478019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478019 -515.42773 -515.42773 475.08846 289.79294 300.65378 834.81867 -515.42773 0 1478100 -515.42931 -515.42931 11.103407 25.907589 16.340811 -8.9381802 -515.42931 0 1478200 -515.42932 -515.42932 1.3505279 1.4211775 1.5460034 1.0844027 -515.42932 0 1478244 -515.42932 -515.42932 -0.057319692 -0.15457327 -0.022126391 0.0047405812 -515.42932 0 Loop time of 0.242347 on 1 procs for 225 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 = -515.427728792 -515.429315386 -515.429315386 Force two-norm initial, final = 0.763876 0.000176288 Force max component initial, final = 0.658642 0.000121968 Final line search alpha, max atom move = 1 0.000121968 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18888 | 0.18888 | 0.18888 | 0.0 | 77.94 Neigh | 0.026375 | 0.026375 | 0.026375 | 0.0 | 10.88 Comm | 0.007827 | 0.007827 | 0.007827 | 0.0 | 3.23 Output | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.02 Modify | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.07 Other | | 0.01905 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 Neighbor list builds = 53 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 : 1478244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478244 -515.38213 -515.38213 344.8684 224.056 152.91156 657.63763 -515.38213 0 1478300 -515.38288 -515.38288 -4.0460787 -15.727269 1.332641 2.2563919 -515.38288 0 1478400 -515.3829 -515.3829 -0.4447785 -0.51503281 -0.98015607 0.16085338 -515.3829 0 1478500 -515.3829 -515.3829 -0.75156724 -1.4469799 -0.14244104 -0.6652808 -515.3829 0 1478600 -515.3829 -515.3829 -0.01134963 -0.04083751 -0.024182904 0.030971525 -515.3829 0 1478700 -515.3829 -515.3829 0.0066262428 0.048885465 -0.027350756 -0.0016559806 -515.3829 0 1478800 -515.3829 -515.3829 0.00072558768 -0.002386301 0.003048249 0.0015148151 -515.3829 0 1478815 -515.3829 -515.3829 -0.0019253132 0.0016405675 -0.0060290705 -0.0013874366 -515.3829 0 Loop time of 0.604303 on 1 procs for 571 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 = -515.382128104 -515.382897064 -515.382897064 Force two-norm initial, final = 0.575244 5.13082e-06 Force max component initial, final = 0.518977 4.75898e-06 Final line search alpha, max atom move = 1 4.75898e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51407 | 0.51407 | 0.51407 | 0.0 | 85.07 Neigh | 0.021395 | 0.021395 | 0.021395 | 0.0 | 3.54 Comm | 0.017153 | 0.017153 | 0.017153 | 0.0 | 2.84 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.09 Other | | 0.05099 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1478815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478815 -515.3662 -515.3662 193.50288 146.13024 2.665776 431.71261 -515.3662 0 1478900 -515.36646 -515.36646 -3.2904494 -3.4713852 -3.4118152 -2.9881476 -515.36646 0 1479000 -515.36646 -515.36646 -0.095857579 -0.19164522 1.1331742 -1.2291017 -515.36646 0 1479100 -515.36646 -515.36646 0.12144594 0.089462721 0.11857863 0.15629647 -515.36646 0 1479200 -515.36646 -515.36646 0.035914294 0.049426951 0.020755344 0.037560586 -515.36646 0 1479300 -515.36646 -515.36646 0.00016008374 7.003525e-05 6.3648123e-05 0.00034656784 -515.36646 0 1479400 -515.36646 -515.36646 4.1078529e-07 -1.6825794e-06 2.036005e-06 8.7893019e-07 -515.36646 0 1479476 -515.36646 -515.36646 3.6388896e-08 1.7980947e-07 -5.7829748e-08 -1.2813034e-08 -515.36646 0 Loop time of 0.647143 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 = -515.366196311 -515.3664567 -515.3664567 Force two-norm initial, final = 0.36413 1.51842e-10 Force max component initial, final = 0.340748 1.41929e-10 Final line search alpha, max atom move = 1 1.41929e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56037 | 0.56037 | 0.56037 | 0.0 | 86.59 Neigh | 0.01161 | 0.01161 | 0.01161 | 0.0 | 1.79 Comm | 0.018299 | 0.018299 | 0.018299 | 0.0 | 2.83 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.10 Other | | 0.05613 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1479476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479476 -515.38021 -515.38021 10.747195 29.875737 -142.21413 144.57998 -515.38021 0 1479500 -515.38042 -515.38042 -3.5671133 -0.088933033 -9.9426068 -0.66980006 -515.38042 0 1479600 -515.38045 -515.38045 -0.80488512 -2.3168912 0.18373485 -0.28149905 -515.38045 0 1479700 -515.38045 -515.38045 0.48721508 2.9354392 0.25618514 -1.7299791 -515.38045 0 1479800 -515.38045 -515.38045 -1.0625685 -1.6324986 -1.4864714 -0.068735613 -515.38045 0 1479900 -515.38045 -515.38045 -0.47359756 -1.4978651 0.091146259 -0.014073823 -515.38045 0 1480000 -515.38045 -515.38045 -0.0036817896 -0.033144821 0.0093380468 0.012761405 -515.38045 0 1480100 -515.38045 -515.38045 -0.00086084552 -0.0011334733 -0.00056010747 -0.00088895577 -515.38045 0 1480200 -515.38045 -515.38045 -6.1008382e-08 -3.2165875e-07 -3.2451184e-07 4.6314544e-07 -515.38045 0 1480262 -515.38045 -515.38045 1.778056e-07 1.7525244e-07 2.390219e-07 1.1914246e-07 -515.38045 0 Loop time of 0.785286 on 1 procs for 786 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 = -515.380209011 -515.380448424 -515.380448424 Force two-norm initial, final = 0.178162 2.54286e-10 Force max component initial, final = 0.114128 1.88691e-10 Final line search alpha, max atom move = 1 1.88691e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6768 | 0.6768 | 0.6768 | 0.0 | 86.18 Neigh | 0.017107 | 0.017107 | 0.017107 | 0.0 | 2.18 Comm | 0.022393 | 0.022393 | 0.022393 | 0.0 | 2.85 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.10 Other | | 0.06808 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 1480262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480262 -515.41724 -515.41724 -271.44991 -237.35438 -290.08873 -286.90661 -515.41724 0 1480300 -515.41796 -515.41796 -9.7168713 -4.4309627 -13.070318 -11.649333 -515.41796 0 1480400 -515.41799 -515.41799 1.6857885 -15.076653 7.7262105 12.407809 -515.41799 0 1480500 -515.418 -515.418 0.50540699 -0.27125331 -0.51983389 2.3073082 -515.418 0 1480600 -515.418 -515.418 -0.088954976 -0.22701994 -0.14713409 0.10728911 -515.418 0 1480700 -515.418 -515.418 2.0906275e-05 0.00063413851 -0.00064770448 7.6284798e-05 -515.418 0 1480800 -515.418 -515.418 -1.739998e-06 -1.7177919e-06 -1.9974202e-06 -1.5047819e-06 -515.418 0 1480900 -515.418 -515.418 -2.0471285e-09 -3.3489214e-09 -2.1373658e-09 -6.5509831e-10 -515.418 0 1480912 -515.418 -515.418 5.4956514e-09 4.8226544e-09 5.9799295e-09 5.6843703e-09 -515.418 0 Loop time of 0.670448 on 1 procs for 650 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 = -515.417239135 -515.417999726 -515.417999726 Force two-norm initial, final = 0.401529 8.8297e-12 Force max component initial, final = 0.22899 4.71989e-12 Final line search alpha, max atom move = 1 4.71989e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56317 | 0.56317 | 0.56317 | 0.0 | 84.00 Neigh | 0.030536 | 0.030536 | 0.030536 | 0.0 | 4.55 Comm | 0.019626 | 0.019626 | 0.019626 | 0.0 | 2.93 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.09 Other | | 0.05638 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 1480912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480912 -515.46893 -515.46893 -467.69913 -354.95717 -426.48612 -621.65408 -515.46893 0 1481000 -515.47055 -515.47055 19.469472 6.9839496 23.937305 27.48716 -515.47055 0 1481100 -515.47057 -515.47057 -0.50186454 -0.80934992 -0.20814094 -0.48810276 -515.47057 0 1481200 -515.47057 -515.47057 -1.847978 -0.83673394 -2.6339336 -2.0732665 -515.47057 0 1481300 -515.47057 -515.47057 0.0049120586 0.027871903 -0.072346593 0.059210866 -515.47057 0 1481400 -515.47057 -515.47057 0.00016479097 0.00034378307 -0.00031685577 0.00046744559 -515.47057 0 1481500 -515.47057 -515.47057 1.2939978e-07 1.3518873e-07 1.7530181e-07 7.7708813e-08 -515.47057 0 1481568 -515.47057 -515.47057 4.1963978e-09 8.8155502e-09 -7.2876937e-09 1.1061337e-08 -515.47057 0 Loop time of 0.703777 on 1 procs for 656 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 = -515.468925617 -515.470567343 -515.470567343 Force two-norm initial, final = 0.691762 2.03025e-11 Force max component initial, final = 0.490648 8.72909e-12 Final line search alpha, max atom move = 1 8.72909e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58421 | 0.58421 | 0.58421 | 0.0 | 83.01 Neigh | 0.038054 | 0.038054 | 0.038054 | 0.0 | 5.41 Comm | 0.020763 | 0.020763 | 0.020763 | 0.0 | 2.95 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.09 Other | | 0.05997 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 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 : 1481568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481568 -515.52892 -515.52892 -482.27058 -154.90553 -522.15364 -769.75255 -515.52892 0 1481600 -515.53092 -515.53092 -69.476977 -34.330593 -73.479685 -100.62065 -515.53092 0 1481700 -515.53108 -515.53108 -5.7109018 -3.9963515 13.078211 -26.214565 -515.53108 0 1481800 -515.53109 -515.53109 -0.1466925 1.9896304 -4.7944113 2.3647034 -515.53109 0 1481900 -515.53109 -515.53109 -0.33950281 -0.76496534 -0.32674187 0.073198781 -515.53109 0 1482000 -515.53109 -515.53109 0.00065204134 0.002307624 -0.00035034311 -1.1568401e-06 -515.53109 0 1482100 -515.53109 -515.53109 -6.0949445e-05 -0.00015805863 -6.38034e-06 -1.8409361e-05 -515.53109 0 1482200 -515.53109 -515.53109 2.2359437e-06 3.6062176e-06 1.5676361e-07 2.9448498e-06 -515.53109 0 1482268 -515.53109 -515.53109 1.2602918e-08 1.8429844e-08 -1.0042924e-09 2.0383204e-08 -515.53109 0 Loop time of 0.764666 on 1 procs for 700 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 = -515.528918173 -515.531087101 -515.531087101 Force two-norm initial, final = 0.782143 4.75855e-11 Force max component initial, final = 0.607381 1.60822e-11 Final line search alpha, max atom move = 1 1.60822e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63832 | 0.63832 | 0.63832 | 0.0 | 83.48 Neigh | 0.036822 | 0.036822 | 0.036822 | 0.0 | 4.82 Comm | 0.022781 | 0.022781 | 0.022781 | 0.0 | 2.98 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.09 Other | | 0.0659 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20274 ave 20274 max 20274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20274 Ave neighs/atom = 174.776 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 : 1482268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482268 -515.5909 -515.5909 -375.77323 238.74508 -580.24389 -785.82089 -515.5909 0 1482300 -515.59302 -515.59302 -11.65325 29.856896 -12.042203 -52.774442 -515.59302 0 1482400 -515.59314 -515.59314 -11.094401 -13.228445 -14.013841 -6.0409151 -515.59314 0 1482500 -515.59316 -515.59316 4.4525692 7.9438359 7.2893984 -1.8755265 -515.59316 0 1482600 -515.59316 -515.59316 -0.29315984 -1.1760052 -0.12831321 0.42483886 -515.59316 0 1482700 -515.59316 -515.59316 0.023510933 0.042651169 -0.074583341 0.10246497 -515.59316 0 1482767 -515.59316 -515.59316 -0.016753034 0.0022051526 -0.085156289 0.032692033 -515.59316 0 Loop time of 0.825658 on 1 procs for 499 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 = -515.590903591 -515.593158357 -515.593158357 Force two-norm initial, final = 0.82822 7.80236e-05 Force max component initial, final = 0.619893 6.7171e-05 Final line search alpha, max atom move = 1 6.7171e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47134 | 0.47134 | 0.47134 | 0.0 | 57.09 Neigh | 0.25607 | 0.25607 | 0.25607 | 0.0 | 31.01 Comm | 0.041428 | 0.041428 | 0.041428 | 0.0 | 5.02 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.06 Other | | 0.05621 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 Neighbor list builds = 242 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482767 -515.64852 -515.64852 -268.59476 587.23151 -635.80404 -757.21173 -515.64852 0 1482800 -515.65057 -515.65057 -10.760936 21.093159 16.019433 -69.395402 -515.65057 0 1482900 -515.6507 -515.6507 3.4936292 5.954716 9.3316557 -4.8054842 -515.6507 0 1483000 -515.65072 -515.65072 -2.0513536 -2.6093842 -1.7190981 -1.8255785 -515.65072 0 1483100 -515.65072 -515.65072 -0.13837543 0.39520434 -0.56360047 -0.24673017 -515.65072 0 1483200 -515.65072 -515.65072 0.043914777 0.02633217 0.085519086 0.019893076 -515.65072 0 1483216 -515.65072 -515.65072 0.030378038 0.03701929 0.03050513 0.023609693 -515.65072 0 Loop time of 0.528475 on 1 procs for 449 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 = -515.648524467 -515.650719597 -515.650719597 Force two-norm initial, final = 0.933759 5.54128e-05 Force max component initial, final = 0.597193 2.91819e-05 Final line search alpha, max atom move = 1 2.91819e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41157 | 0.41157 | 0.41157 | 0.0 | 77.88 Neigh | 0.056717 | 0.056717 | 0.056717 | 0.0 | 10.73 Comm | 0.017119 | 0.017119 | 0.017119 | 0.0 | 3.24 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.09 Other | | 0.0425 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 Neighbor list builds = 114 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 : 1483216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483216 -515.69491 -515.69491 -225.04598 710.6959 -693.95043 -691.88342 -515.69491 0 1483300 -515.6969 -515.6969 6.6087815 1.7887315 20.558489 -2.5208764 -515.6969 0 1483400 -515.69691 -515.69691 -6.4116383 -6.8304903 -4.1614381 -8.2429864 -515.69691 0 1483500 -515.69691 -515.69691 0.86416749 -2.3341549 0.94292458 3.9837328 -515.69691 0 1483600 -515.69691 -515.69691 0.051776283 0.049110103 0.055034489 0.051184258 -515.69691 0 1483682 -515.69691 -515.69691 6.8045358e-05 5.7390688e-05 7.2486371e-05 7.4259014e-05 -515.69691 0 Loop time of 0.480662 on 1 procs for 466 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 = -515.694910367 -515.696908026 -515.696908026 Force two-norm initial, final = 0.975249 1.35954e-07 Force max component initial, final = 0.560408 5.85616e-08 Final line search alpha, max atom move = 1 5.85616e-08 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39755 | 0.39755 | 0.39755 | 0.0 | 82.71 Neigh | 0.0285 | 0.0285 | 0.0285 | 0.0 | 5.93 Comm | 0.014398 | 0.014398 | 0.014398 | 0.0 | 3.00 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.09 Other | | 0.03968 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 1483682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483682 -515.72072 -515.72072 -217.56488 607.22716 -730.64627 -529.27553 -515.72072 0 1483700 -515.72185 -515.72185 22.845038 -38.777486 111.20628 -3.8936824 -515.72185 0 1483800 -515.72202 -515.72202 2.4531594 2.2042567 2.3561005 2.7991209 -515.72202 0 1483900 -515.72203 -515.72203 0.43870653 0.45615035 0.50363901 0.35633023 -515.72203 0 1484000 -515.72203 -515.72203 0.4529307 0.40343562 0.38580199 0.5695545 -515.72203 0 1484100 -515.72203 -515.72203 0.025934051 0.039439197 0.022798169 0.015564786 -515.72203 0 1484200 -515.72203 -515.72203 0.00015242257 0.00015225426 0.00013128999 0.00017372346 -515.72203 0 1484300 -515.72203 -515.72203 1.1130338e-08 4.46632e-08 -1.0373907e-08 -8.9827852e-10 -515.72203 0 1484319 -515.72203 -515.72203 -1.6700006e-09 -1.3089758e-09 -1.0365106e-08 6.6640804e-09 -515.72203 0 Loop time of 0.715533 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 = -515.720724578 -515.722027401 -515.722027401 Force two-norm initial, final = 0.871359 1.8718e-11 Force max component initial, final = 0.576043 8.17312e-12 Final line search alpha, max atom move = 1 8.17312e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58457 | 0.58457 | 0.58457 | 0.0 | 81.70 Neigh | 0.047973 | 0.047973 | 0.047973 | 0.0 | 6.70 Comm | 0.021857 | 0.021857 | 0.021857 | 0.0 | 3.05 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.09 Other | | 0.06037 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 1484319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484319 -515.71012 -515.71012 -6.3209625 593.09933 -703.39573 91.333514 -515.71012 0 1484400 -515.71131 -515.71131 14.324812 21.309685 11.25652 10.408232 -515.71131 0 1484500 -515.71136 -515.71136 -43.984757 -62.932244 -68.035375 -0.98665168 -515.71136 0 1484600 -515.71138 -515.71138 -0.42629039 2.2963502 0.28383954 -3.8590609 -515.71138 0 1484700 -515.71138 -515.71138 0.017922497 -0.33228092 -2.2433826 2.629431 -515.71138 0 1484795 -515.71138 -515.71138 -0.0058493176 0.0075003341 -0.028499097 0.0034508098 -515.71138 0 Loop time of 0.585622 on 1 procs for 476 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 = -515.710119256 -515.711381094 -515.711381094 Force two-norm initial, final = 0.74599 2.36827e-05 Force max component initial, final = 0.554473 2.24723e-05 Final line search alpha, max atom move = 1 2.24723e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42277 | 0.42277 | 0.42277 | 0.0 | 72.19 Neigh | 0.099353 | 0.099353 | 0.099353 | 0.0 | 16.97 Comm | 0.020158 | 0.020158 | 0.020158 | 0.0 | 3.44 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.08 Other | | 0.04277 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 Neighbor list builds = 204 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484795 -515.65028 -515.65028 429.40628 747.92716 -585.88087 1126.1725 -515.65028 0 1484800 -515.65341 -515.65341 -595.20808 -438.95378 -851.52271 -495.14775 -515.65341 0 1484900 -515.65492 -515.65492 -1.7496352 0.93124174 -15.839747 9.6595991 -515.65492 0 1485000 -515.65496 -515.65496 -1.1511515 -3.120119 -3.8049733 3.4716377 -515.65496 0 1485100 -515.65496 -515.65496 0.92570152 1.8255686 2.1721479 -1.2206119 -515.65496 0 1485200 -515.65496 -515.65496 -0.060687835 -0.47046298 0.1069156 0.18148388 -515.65496 0 1485300 -515.65496 -515.65496 -0.0038282599 0.0048631804 0.0076054864 -0.023953447 -515.65496 0 1485400 -515.65496 -515.65496 -0.00038380992 1.8490395e-05 0.00071926149 -0.0018891816 -515.65496 0 1485500 -515.65496 -515.65496 -5.0702121e-06 -5.637858e-05 -0.00016822349 0.00020939144 -515.65496 0 1485600 -515.65496 -515.65496 -1.6232956e-07 -1.6794729e-07 -1.4760061e-07 -1.7144077e-07 -515.65496 0 1485640 -515.65496 -515.65496 7.5111591e-08 9.1501785e-08 4.6884368e-08 8.6948622e-08 -515.65496 0 Loop time of 1.00552 on 1 procs for 845 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 = -515.650278738 -515.654961457 -515.654961457 Force two-norm initial, final = 1.21151 1.09901e-10 Force max component initial, final = 0.887724 7.21297e-11 Final line search alpha, max atom move = 1 7.21297e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81958 | 0.81958 | 0.81958 | 0.0 | 81.51 Neigh | 0.053952 | 0.053952 | 0.053952 | 0.0 | 5.37 Comm | 0.055028 | 0.055028 | 0.055028 | 0.0 | 5.47 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.08 Other | | 0.07597 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 114 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 : 1485640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485640 -515.54642 -515.54642 720.97337 770.62928 -454.15029 1846.4411 -515.54642 0 1485700 -515.55588 -515.55588 3.6039567 13.860944 -15.829346 12.780272 -515.55588 0 1485800 -515.55603 -515.55603 -4.3450256 -3.7464099 -3.289737 -5.9989299 -515.55603 0 1485900 -515.55604 -515.55604 0.14990305 0.30736391 0.15689586 -0.01455062 -515.55604 0 1486000 -515.55604 -515.55604 -0.00043961656 -0.00078059174 -0.00023885035 -0.0002994076 -515.55604 0 1486063 -515.55604 -515.55604 -0.00014918262 -0.0020055667 -0.0035567127 0.0051147316 -515.55604 0 Loop time of 0.48388 on 1 procs for 423 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 = -515.546423806 -515.556035848 -515.556035848 Force two-norm initial, final = 1.69822 5.61248e-06 Force max component initial, final = 1.45583 4.03221e-06 Final line search alpha, max atom move = 1 4.03221e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40372 | 0.40372 | 0.40372 | 0.0 | 83.43 Neigh | 0.026322 | 0.026322 | 0.026322 | 0.0 | 5.44 Comm | 0.013917 | 0.013917 | 0.013917 | 0.0 | 2.88 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.09 Other | | 0.03941 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 1486063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486063 -515.41269 -515.41269 812.30871 639.97257 -371.77834 2168.7319 -515.41269 0 1486100 -515.42441 -515.42441 -21.543113 -23.086424 -14.879932 -26.662983 -515.42441 0 1486200 -515.42497 -515.42497 3.1964968 1.8701896 2.7193249 4.999976 -515.42497 0 1486300 -515.42497 -515.42497 -0.35995918 0.020925348 -0.35646919 -0.74433368 -515.42497 0 1486400 -515.42497 -515.42497 -0.055578987 -0.023488474 -0.048876063 -0.094372423 -515.42497 0 1486500 -515.42497 -515.42497 0.00055998422 -0.016724094 -0.0025825648 0.020986611 -515.42497 0 1486600 -515.42497 -515.42497 1.6942118e-05 0.0001936435 -3.0569898e-05 -0.00011224725 -515.42497 0 1486700 -515.42497 -515.42497 1.6340603e-06 2.0985249e-06 6.054854e-06 -3.2511981e-06 -515.42497 0 1486800 -515.42497 -515.42497 2.1342225e-09 6.1745049e-10 -1.0651566e-08 1.6436783e-08 -515.42497 0 1486810 -515.42497 -515.42497 3.6196362e-08 1.5665243e-07 1.3117209e-07 -1.7923543e-07 -515.42497 0 Loop time of 0.86785 on 1 procs for 747 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 = -515.412686325 -515.424973168 -515.424973168 Force two-norm initial, final = 1.90887 2.21593e-10 Force max component initial, final = 1.71059 1.41355e-10 Final line search alpha, max atom move = 1 1.41355e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73655 | 0.73655 | 0.73655 | 0.0 | 84.87 Neigh | 0.024543 | 0.024543 | 0.024543 | 0.0 | 2.83 Comm | 0.022449 | 0.022449 | 0.022449 | 0.0 | 2.59 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.08 Other | | 0.08343 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 1486810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486810 -515.25688 -515.25688 791.88792 385.92454 -303.60708 2293.3463 -515.25688 0 1486900 -515.27012 -515.27012 3.7525882 17.867239 6.5789287 -13.188403 -515.27012 0 1487000 -515.27016 -515.27016 1.0509938 -0.47769902 -4.6109483 8.2416289 -515.27016 0 1487100 -515.27016 -515.27016 -2.064128 0.42924964 0.054840516 -6.6764743 -515.27016 0 1487200 -515.27016 -515.27016 -0.44295929 -1.4905111 1.6072366 -1.4456033 -515.27016 0 1487300 -515.27016 -515.27016 0.75531146 0.54326167 0.60154503 1.1211277 -515.27016 0 1487400 -515.27016 -515.27016 -0.26182725 -0.073544944 -0.4993074 -0.21262939 -515.27016 0 1487500 -515.27016 -515.27016 -0.22384326 0.10761912 -0.34708505 -0.43206385 -515.27016 0 1487600 -515.27016 -515.27016 0.00021106358 0.00098297622 0.00017214466 -0.00052193014 -515.27016 0 1487700 -515.27016 -515.27016 3.8946157e-05 -0.00065541625 0.00080894725 -3.6692531e-05 -515.27016 0 1487748 -515.27016 -515.27016 8.1594149e-06 2.1221594e-05 1.4568578e-05 -1.1311927e-05 -515.27016 0 Loop time of 1.11338 on 1 procs for 938 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.25687921 -515.270160238 -515.270160238 Force two-norm initial, final = 1.96587 3.91634e-08 Force max component initial, final = 1.8096 1.67517e-08 Final line search alpha, max atom move = 1 1.67517e-08 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9396 | 0.9396 | 0.9396 | 0.0 | 84.39 Neigh | 0.044341 | 0.044341 | 0.044341 | 0.0 | 3.98 Comm | 0.044171 | 0.044171 | 0.044171 | 0.0 | 3.97 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.08 Other | | 0.08411 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 1487748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487748 -515.08545 -515.08545 701.26729 47.785498 -238.14573 2294.1621 -515.08545 0 1487800 -515.09848 -515.09848 -2.7716013 18.522704 -21.177181 -5.6603277 -515.09848 0 1487900 -515.09865 -515.09865 -0.40156081 -0.03915159 -0.94840537 -0.21712546 -515.09865 0 1488000 -515.09865 -515.09865 0.37694185 0.67725912 0.53353018 -0.079963743 -515.09865 0 1488100 -515.09865 -515.09865 0.003692935 0.10203695 -0.17376641 0.082808268 -515.09865 0 1488200 -515.09865 -515.09865 -1.4865372e-06 -2.6470297e-05 3.7834577e-05 -1.5823891e-05 -515.09865 0 1488276 -515.09865 -515.09865 -8.4499987e-07 5.3425834e-07 -1.8462905e-06 -1.2229675e-06 -515.09865 0 Loop time of 0.584804 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 = -515.085453514 -515.09865006 -515.09865006 Force two-norm initial, final = 1.94344 2.68645e-09 Force max component initial, final = 1.81088 1.45783e-09 Final line search alpha, max atom move = 1 1.45783e-09 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4825 | 0.4825 | 0.4825 | 0.0 | 82.51 Neigh | 0.034506 | 0.034506 | 0.034506 | 0.0 | 5.90 Comm | 0.017556 | 0.017556 | 0.017556 | 0.0 | 3.00 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.09 Other | | 0.04961 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 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 : 1488276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488276 -514.90544 -514.90544 579.52527 -329.68841 -174.08197 2242.3462 -514.90544 0 1488300 -514.91755 -514.91755 -7.3990023 40.718289 -106.31205 43.396758 -514.91755 0 1488400 -514.91809 -514.91809 -18.986303 -11.684376 -21.086433 -24.1881 -514.91809 0 1488500 -514.91809 -514.91809 -1.1968713 -1.5696723 -0.46397032 -1.5569713 -514.91809 0 1488600 -514.91809 -514.91809 -0.5317137 -1.0212325 0.1146513 -0.68855992 -514.91809 0 1488700 -514.91809 -514.91809 0.83104102 0.36403823 1.1998036 0.92928119 -514.91809 0 1488800 -514.91809 -514.91809 0.0059506104 -0.030961642 0.10094664 -0.052133169 -514.91809 0 1488900 -514.91809 -514.91809 4.4519232e-06 0.00027545027 -1.9375193e-05 -0.0002427193 -514.91809 0 1489000 -514.91809 -514.91809 8.5728666e-07 1.5190469e-06 9.4846323e-08 9.5796679e-07 -514.91809 0 1489066 -514.91809 -514.91809 -3.7697241e-08 -3.3748584e-08 -4.1694576e-08 -3.7648565e-08 -514.91809 0 Loop time of 0.911829 on 1 procs for 790 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 = -514.90543933 -514.918089837 -514.918089837 Force two-norm initial, final = 1.91635 5.97235e-11 Force max component initial, final = 1.77051 3.2928e-11 Final line search alpha, max atom move = 1 3.2928e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76959 | 0.76959 | 0.76959 | 0.0 | 84.40 Neigh | 0.034247 | 0.034247 | 0.034247 | 0.0 | 3.76 Comm | 0.023746 | 0.023746 | 0.023746 | 0.0 | 2.60 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.08 Other | | 0.08332 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 1489066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489066 -514.72598 -514.72598 477.37718 -652.21964 -109.1319 2193.4831 -514.72598 0 1489100 -514.73759 -514.73759 -67.990934 -89.835438 66.023794 -180.16116 -514.73759 0 1489200 -514.73805 -514.73805 -11.823346 -19.645932 -12.646308 -3.177798 -514.73805 0 1489300 -514.73806 -514.73806 -0.072543678 -0.14814832 -0.21032134 0.14083863 -514.73806 0 1489400 -514.73806 -514.73806 0.40672761 0.38068013 0.27851508 0.56098763 -514.73806 0 1489500 -514.73806 -514.73806 -0.0013541409 -0.0080352296 -0.0020709124 0.0060437193 -514.73806 0 1489600 -514.73806 -514.73806 -8.597753e-05 -0.00070640863 0.0014379936 -0.00098951759 -514.73806 0 1489620 -514.73806 -514.73806 -4.6106593e-05 7.9808345e-05 -0.00046538723 0.0002472591 -514.73806 0 Loop time of 0.669878 on 1 procs for 554 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 = -514.725976331 -514.738057206 -514.738057206 Force two-norm initial, final = 1.92274 9.17412e-07 Force max component initial, final = 1.73236 3.67604e-07 Final line search alpha, max atom move = 1 3.67604e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54246 | 0.54246 | 0.54246 | 0.0 | 80.98 Neigh | 0.043607 | 0.043607 | 0.043607 | 0.0 | 6.51 Comm | 0.018947 | 0.018947 | 0.018947 | 0.0 | 2.83 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.08 Other | | 0.06419 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 1489620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489620 -514.55939 -514.55939 448.99187 -779.53465 -47.410606 2173.9209 -514.55939 0 1489700 -514.57094 -514.57094 -5.4901209 -10.382998 0.15971301 -6.2470776 -514.57094 0 1489800 -514.57101 -514.57101 -0.88097817 -0.54366592 -1.5849159 -0.51435269 -514.57101 0 1489900 -514.57101 -514.57101 0.0091929578 0.043660296 0.41066347 -0.42674489 -514.57101 0 1490000 -514.57101 -514.57101 -0.042002782 -0.2096738 0.17378007 -0.090114613 -514.57101 0 1490100 -514.57101 -514.57101 -0.00050163202 -0.0036712983 -0.0012002611 0.0033666634 -514.57101 0 1490131 -514.57101 -514.57101 3.2869527e-05 7.2705352e-05 -4.0657144e-06 2.9968942e-05 -514.57101 0 Loop time of 0.731174 on 1 procs for 511 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 = -514.559393389 -514.571012483 -514.571012483 Force two-norm initial, final = 1.92833 9.15716e-08 Force max component initial, final = 1.71731 5.74679e-08 Final line search alpha, max atom move = 1 5.74679e-08 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60061 | 0.60061 | 0.60061 | 0.0 | 82.14 Neigh | 0.031913 | 0.031913 | 0.031913 | 0.0 | 4.36 Comm | 0.018523 | 0.018523 | 0.018523 | 0.0 | 2.53 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.08 Other | | 0.07947 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1490131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490131 -514.4174 -514.4174 455.51398 -681.07672 -25.335334 2072.954 -514.4174 0 1490200 -514.42758 -514.42758 -18.677295 -30.843192 -20.813655 -4.3750385 -514.42758 0 1490300 -514.42763 -514.42763 -0.62208819 1.9232231 -3.2374162 -0.55207145 -514.42763 0 1490400 -514.42763 -514.42763 3.1545454 8.8992602 1.9610127 -1.3966367 -514.42763 0 1490500 -514.42763 -514.42763 0.096524674 0.1888915 0.23964956 -0.13896703 -514.42763 0 1490600 -514.42763 -514.42763 -0.00032576462 0.0011238487 0.0013762659 -0.0034774084 -514.42763 0 1490700 -514.42763 -514.42763 2.7454574e-06 7.3797639e-06 5.9306695e-06 -5.0740613e-06 -514.42763 0 1490726 -514.42763 -514.42763 -1.9175728e-07 1.6328258e-06 -1.4972345e-06 -7.108631e-07 -514.42763 0 Loop time of 0.704084 on 1 procs for 595 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 = -514.41740266 -514.427632993 -514.427632993 Force two-norm initial, final = 1.81758 2.4986e-09 Force max component initial, final = 1.63799 1.29092e-09 Final line search alpha, max atom move = 1 1.29092e-09 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57403 | 0.57403 | 0.57403 | 0.0 | 81.53 Neigh | 0.04815 | 0.04815 | 0.04815 | 0.0 | 6.84 Comm | 0.021348 | 0.021348 | 0.021348 | 0.0 | 3.03 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.09 Other | | 0.0598 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1490726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490726 -514.30365 -514.30365 426.28473 -479.64177 -40.359169 1798.8551 -514.30365 0 1490800 -514.3114 -514.3114 1.673915 -9.1378703 21.29151 -7.131895 -514.3114 0 1490900 -514.31144 -514.31144 -2.5566023 -1.1396841 9.7245558 -16.254679 -514.31144 0 1491000 -514.31144 -514.31144 0.29507159 -0.47043363 3.3316244 -1.9759759 -514.31144 0 1491100 -514.31144 -514.31144 0.47933536 0.39426473 0.55175444 0.4919869 -514.31144 0 1491200 -514.31144 -514.31144 -0.0011476775 -0.010841338 -0.0051041789 0.012502484 -514.31144 0 1491300 -514.31144 -514.31144 0.00069213399 0.0005976006 0.00064092291 0.00083787847 -514.31144 0 1491400 -514.31144 -514.31144 9.472333e-06 0.00012177083 -1.2008157e-05 -8.1345676e-05 -514.31144 0 1491500 -514.31144 -514.31144 1.3705204e-08 1.9419675e-09 -4.6881834e-09 4.3861828e-08 -514.31144 0 1491503 -514.31144 -514.31144 1.837017e-08 3.548076e-09 7.141741e-09 4.4420694e-08 -514.31144 0 Loop time of 0.959472 on 1 procs for 777 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 = -514.303646297 -514.311443422 -514.311443422 Force two-norm initial, final = 1.55423 6.49347e-11 Force max component initial, final = 1.42183 3.51068e-11 Final line search alpha, max atom move = 1 3.51068e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7963 | 0.7963 | 0.7963 | 0.0 | 82.99 Neigh | 0.050446 | 0.050446 | 0.050446 | 0.0 | 5.26 Comm | 0.028124 | 0.028124 | 0.028124 | 0.0 | 2.93 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.09 Other | | 0.08356 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 1491503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491503 -514.2147 -514.2147 337.2969 -306.05784 -54.499947 1372.4485 -514.2147 0 1491600 -514.2197 -514.2197 -2.3225349 -2.5174498 -1.5452016 -2.9049533 -514.2197 0 1491700 -514.2197 -514.2197 -0.0033810227 0.9074984 -0.28103243 -0.63660904 -514.2197 0 1491800 -514.21971 -514.21971 1.3453814 2.3188711 0.42209438 1.2951786 -514.21971 0 1491900 -514.21971 -514.21971 -0.080576767 0.0042908127 0.027952496 -0.27397361 -514.21971 0 1492000 -514.21971 -514.21971 -0.16920618 -0.26699921 -0.17379996 -0.066819384 -514.21971 0 1492100 -514.21971 -514.21971 -0.040230955 -0.041729476 -0.07161494 -0.0073484479 -514.21971 0 1492200 -514.21971 -514.21971 -0.00061977239 -0.00074900318 -0.0010868304 -2.3483578e-05 -514.21971 0 1492300 -514.21971 -514.21971 -1.4457363e-05 -1.2245021e-05 -1.6611177e-05 -1.451589e-05 -514.21971 0 1492334 -514.21971 -514.21971 -1.0044209e-08 -7.5877639e-08 7.810619e-08 -3.2361179e-08 -514.21971 0 Loop time of 1.04853 on 1 procs for 831 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 = -514.214698951 -514.219706851 -514.219706851 Force two-norm initial, final = 1.184 1.95379e-10 Force max component initial, final = 1.0851 6.17646e-11 Final line search alpha, max atom move = 1 6.17646e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8721 | 0.8721 | 0.8721 | 0.0 | 83.17 Neigh | 0.032644 | 0.032644 | 0.032644 | 0.0 | 3.11 Comm | 0.027453 | 0.027453 | 0.027453 | 0.0 | 2.62 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.08 Other | | 0.1153 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1492334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492334 -514.14492 -514.14492 226.25851 -177.44089 -44.976768 901.1932 -514.14492 0 1492400 -514.14743 -514.14743 -4.2083908 -3.7692343 -3.8562902 -4.9996478 -514.14743 0 1492500 -514.14746 -514.14746 -0.3247186 -0.42115596 -0.4195524 -0.13344744 -514.14746 0 1492600 -514.14746 -514.14746 -1.1210137 -3.0210162 -0.98720723 0.64518244 -514.14746 0 1492700 -514.14746 -514.14746 0.0071680589 -0.065590902 0.11745345 -0.030358369 -514.14746 0 1492800 -514.14746 -514.14746 -0.0032344215 -0.0058077122 -0.0027997233 -0.0010958292 -514.14746 0 1492900 -514.14746 -514.14746 0.00017578155 0.00051145508 -0.00207992 0.0020958096 -514.14746 0 1492935 -514.14746 -514.14746 9.2801613e-06 2.7046026e-05 1.4533211e-05 -1.3738753e-05 -514.14746 0 Loop time of 0.705943 on 1 procs for 601 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 = -514.144917739 -514.147458898 -514.147458898 Force two-norm initial, final = 0.787076 4.36623e-08 Force max component initial, final = 0.712668 2.13922e-08 Final line search alpha, max atom move = 1 2.13922e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59642 | 0.59642 | 0.59642 | 0.0 | 84.49 Neigh | 0.025634 | 0.025634 | 0.025634 | 0.0 | 3.63 Comm | 0.020505 | 0.020505 | 0.020505 | 0.0 | 2.90 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.09 Other | | 0.0626 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 1492935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492935 -514.09113 -514.09113 185.37658 -20.02193 -2.4109737 578.56266 -514.09113 0 1493000 -514.09235 -514.09235 -4.3251622 -1.1062245 -4.0775687 -7.7916936 -514.09235 0 1493100 -514.09236 -514.09236 -0.5352178 -1.7558885 0.58408148 -0.43384639 -514.09236 0 1493200 -514.09236 -514.09236 -0.059833528 -0.11384341 0.075933933 -0.14159111 -514.09236 0 1493269 -514.09236 -514.09236 0.0013174424 -0.0012667168 0.003276206 0.0019428378 -514.09236 0 Loop time of 0.412428 on 1 procs for 334 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 = -514.091125067 -514.09235722 -514.09235722 Force two-norm initial, final = 0.506716 3.44869e-06 Force max component initial, final = 0.457596 2.59147e-06 Final line search alpha, max atom move = 1 2.59147e-06 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33688 | 0.33688 | 0.33688 | 0.0 | 81.68 Neigh | 0.029143 | 0.029143 | 0.029143 | 0.0 | 7.07 Comm | 0.012283 | 0.012283 | 0.012283 | 0.0 | 2.98 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.09 Other | | 0.03369 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 1493269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493269 -514.05555 -514.05555 173.35584 99.349485 34.319199 386.39884 -514.05555 0 1493300 -514.05611 -514.05611 -1.504571 -1.3314665 -1.0345948 -2.1476516 -514.05611 0 1493400 -514.05612 -514.05612 -1.3518252 -0.55344538 -1.1289635 -2.3730666 -514.05612 0 1493500 -514.05612 -514.05612 -0.32238952 -0.53502698 0.14449602 -0.57663761 -514.05612 0 1493600 -514.05612 -514.05612 -0.043637749 -0.067662455 -0.070255638 0.0070048464 -514.05612 0 1493700 -514.05612 -514.05612 -0.019080165 -0.013087013 -0.0002280951 -0.043925387 -514.05612 0 1493800 -514.05612 -514.05612 0.00016720823 -0.000419275 -1.1206756e-06 0.00092202037 -514.05612 0 1493900 -514.05612 -514.05612 -7.9471487e-07 6.6140717e-07 1.0330898e-06 -4.0786416e-06 -514.05612 0 1494000 -514.05612 -514.05612 -1.0719663e-08 -7.3408807e-08 2.0755498e-08 2.0494319e-08 -514.05612 0 1494045 -514.05612 -514.05612 2.014526e-08 -1.6638119e-07 -1.5538635e-07 3.8220333e-07 -514.05612 0 Loop time of 1.0173 on 1 procs for 776 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 = -514.055552527 -514.056123538 -514.056123538 Force two-norm initial, final = 0.349322 3.53336e-10 Force max component initial, final = 0.305646 3.02345e-10 Final line search alpha, max atom move = 1 3.02345e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8668 | 0.8668 | 0.8668 | 0.0 | 85.21 Neigh | 0.026092 | 0.026092 | 0.026092 | 0.0 | 2.56 Comm | 0.025643 | 0.025643 | 0.025643 | 0.0 | 2.52 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.08 Other | | 0.09772 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 1494045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494045 -514.04114 -514.04114 92.938779 75.867592 23.074029 179.87472 -514.04114 0 1494100 -514.04128 -514.04128 -3.2591678 -1.9523818 -13.619342 5.7942203 -514.04128 0 1494200 -514.04128 -514.04128 0.18726421 0.21988689 0.11225743 0.22964831 -514.04128 0 1494300 -514.04128 -514.04128 0.4071469 0.93948657 -0.16609258 0.44804671 -514.04128 0 1494400 -514.04128 -514.04128 0.18575214 0.20359488 0.17357913 0.18008241 -514.04128 0 1494500 -514.04128 -514.04128 0.034131854 0.02892028 -0.025810213 0.099285496 -514.04128 0 1494566 -514.04128 -514.04128 0.001904988 0.0011850668 0.0034573732 0.001072524 -514.04128 0 Loop time of 0.644688 on 1 procs for 521 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 = -514.041138315 -514.041277371 -514.041277371 Force two-norm initial, final = 0.171803 4.2122e-06 Force max component initial, final = 0.142298 2.73527e-06 Final line search alpha, max atom move = 1 2.73527e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53543 | 0.53543 | 0.53543 | 0.0 | 83.05 Neigh | 0.011991 | 0.011991 | 0.011991 | 0.0 | 1.86 Comm | 0.016387 | 0.016387 | 0.016387 | 0.0 | 2.54 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.08 Other | | 0.08024 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 Neighbor list builds = 20 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 : 1494566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494566 -514.04894 -514.04894 -24.439612 -21.28093 -12.975835 -39.062071 -514.04894 0 1494600 -514.04901 -514.04901 -0.83353939 -0.72793864 -0.25690319 -1.5157763 -514.04901 0 1494700 -514.04901 -514.04901 -0.071889236 -0.16190514 0.13132305 -0.18508562 -514.04901 0 1494800 -514.04901 -514.04901 -0.22139359 -0.14533767 -0.19606972 -0.32277339 -514.04901 0 1494900 -514.04901 -514.04901 -0.05370471 -0.10822058 -0.055477928 0.002584382 -514.04901 0 1495000 -514.04901 -514.04901 -0.0011559116 -0.0056475175 0.0017627105 0.00041707208 -514.04901 0 1495046 -514.04901 -514.04901 -0.0010465581 -0.0015697853 0.00094730179 -0.0025171908 -514.04901 0 Loop time of 0.531006 on 1 procs for 480 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 = -514.048940067 -514.04900665 -514.04900665 Force two-norm initial, final = 0.0652922 2.47329e-06 Force max component initial, final = 0.0309036 1.99142e-06 Final line search alpha, max atom move = 1 1.99142e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46383 | 0.46383 | 0.46383 | 0.0 | 87.35 Neigh | 0.0024679 | 0.0024679 | 0.0024679 | 0.0 | 0.46 Comm | 0.015039 | 0.015039 | 0.015039 | 0.0 | 2.83 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.09 Other | | 0.04909 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 1495046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495046 -514.07845 -514.07845 -137.46763 -101.48591 -31.141995 -279.77499 -514.07845 0 1495100 -514.07885 -514.07885 13.2297 12.158826 10.198806 17.331468 -514.07885 0 1495200 -514.07886 -514.07886 0.25867148 -0.90495764 0.15722937 1.5237427 -514.07886 0 1495300 -514.07886 -514.07886 -0.11129398 -0.36230274 0.090024276 -0.061603477 -514.07886 0 1495400 -514.07886 -514.07886 8.7064309e-05 0.00048053817 -0.00031596079 9.6615546e-05 -514.07886 0 1495500 -514.07886 -514.07886 -2.0909032e-05 2.8327706e-05 -0.00035318262 0.00026212782 -514.07886 0 1495600 -514.07886 -514.07886 -5.1909804e-07 -2.3094137e-06 2.4815877e-06 -1.7294681e-06 -514.07886 0 1495690 -514.07886 -514.07886 -5.3947896e-08 -2.7236866e-08 -7.9140366e-08 -5.5466455e-08 -514.07886 0 Loop time of 0.781061 on 1 procs for 644 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 = -514.078451478 -514.078858689 -514.078858689 Force two-norm initial, final = 0.266767 8.26896e-11 Force max component initial, final = 0.221337 6.26051e-11 Final line search alpha, max atom move = 1 6.26051e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62535 | 0.62535 | 0.62535 | 0.0 | 80.06 Neigh | 0.07045 | 0.07045 | 0.07045 | 0.0 | 9.02 Comm | 0.020921 | 0.020921 | 0.020921 | 0.0 | 2.68 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.08 Other | | 0.06357 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 1495690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495690 -514.12781 -514.12781 -198.02088 -65.433059 -6.6484504 -521.98112 -514.12781 0 1495700 -514.12877 -514.12877 -9.5980685 118.94725 -78.603892 -69.137568 -514.12877 0 1495800 -514.12887 -514.12887 -1.3209269 16.065903 -5.505255 -14.523429 -514.12887 0 1495900 -514.12887 -514.12887 4.2509184 6.3473932 1.6202345 4.7851274 -514.12887 0 1496000 -514.12887 -514.12887 -0.0050523016 0.079387454 -0.1244064 0.029862046 -514.12887 0 1496100 -514.12887 -514.12887 -0.0012128037 -0.012338653 0.015694261 -0.0069940191 -514.12887 0 1496159 -514.12887 -514.12887 0.00025259529 0.001432361 0.00040824485 -0.00108282 -514.12887 0 Loop time of 0.551952 on 1 procs for 469 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 = -514.127808605 -514.128867811 -514.128867811 Force two-norm initial, final = 0.45842 1.67797e-06 Force max component initial, final = 0.412916 1.13297e-06 Final line search alpha, max atom move = 1 1.13297e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45232 | 0.45232 | 0.45232 | 0.0 | 81.95 Neigh | 0.034615 | 0.034615 | 0.034615 | 0.0 | 6.27 Comm | 0.016633 | 0.016633 | 0.016633 | 0.0 | 3.01 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.08 Other | | 0.04782 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 1496159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496159 -514.19439 -514.19439 -210.92635 91.966869 49.817951 -774.56388 -514.19439 0 1496200 -514.1964 -514.1964 -29.415163 -35.572901 -34.772223 -17.900366 -514.1964 0 1496300 -514.19647 -514.19647 -1.5682604 -3.9577657 -3.0070246 2.260009 -514.19647 0 1496400 -514.19647 -514.19647 0.54465032 1.2300694 2.1267109 -1.7228293 -514.19647 0 1496500 -514.19647 -514.19647 0.70347466 -0.21548646 1.4858691 0.84004131 -514.19647 0 1496600 -514.19647 -514.19647 -0.039519151 -0.12622337 0.041599343 -0.033933422 -514.19647 0 1496700 -514.19647 -514.19647 -0.042361659 -0.065466501 -0.059083966 -0.0025345089 -514.19647 0 1496800 -514.19647 -514.19647 -0.027206425 -0.015293458 -0.03017401 -0.036151809 -514.19647 0 1496900 -514.19647 -514.19647 0.010348677 0.0093974061 0.010259879 0.011388747 -514.19647 0 1496968 -514.19647 -514.19647 -3.7183655e-05 7.4285386e-05 -0.00016249322 -2.3343131e-05 -514.19647 0 Loop time of 1.12508 on 1 procs for 809 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 = -514.194389803 -514.196472717 -514.196472717 Force two-norm initial, final = 0.670107 1.43152e-07 Force max component initial, final = 0.612642 1.28506e-07 Final line search alpha, max atom move = 1 1.28506e-07 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91812 | 0.91812 | 0.91812 | 0.0 | 81.60 Neigh | 0.066632 | 0.066632 | 0.066632 | 0.0 | 5.92 Comm | 0.046613 | 0.046613 | 0.046613 | 0.0 | 4.14 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.08 Other | | 0.09263 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 124 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496968 -514.27794 -514.27794 -262.38456 257.88239 77.912414 -1122.9485 -514.27794 0 1497000 -514.2816 -514.2816 41.142587 -25.441476 85.545735 63.323502 -514.2816 0 1497100 -514.28195 -514.28195 -14.810377 -11.263849 -25.223433 -7.9438477 -514.28195 0 1497200 -514.28196 -514.28196 -0.32689577 0.86818113 2.6510634 -4.4999319 -514.28196 0 1497300 -514.28196 -514.28196 -1.4126598 -2.822021 0.3937445 -1.809703 -514.28196 0 1497400 -514.28196 -514.28196 0.0065405042 0.0073860982 0.014491219 -0.0022558049 -514.28196 0 1497494 -514.28196 -514.28196 0.0004050041 0.0004199558 0.00052997176 0.00026508475 -514.28196 0 Loop time of 0.729996 on 1 procs for 526 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 = -514.277943723 -514.28196383 -514.28196383 Force two-norm initial, final = 0.974005 6.91013e-07 Force max component initial, final = 0.888062 4.19039e-07 Final line search alpha, max atom move = 1 4.19039e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6044 | 0.6044 | 0.6044 | 0.0 | 82.79 Neigh | 0.051257 | 0.051257 | 0.051257 | 0.0 | 7.02 Comm | 0.019958 | 0.019958 | 0.019958 | 0.0 | 2.73 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.07 Other | | 0.05374 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 96 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 : 1497494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497494 -514.38313 -514.38313 -326.71156 438.91817 76.507996 -1495.5608 -514.38313 0 1497500 -514.38801 -514.38801 -62.809446 40.207687 -229.82361 1.1875866 -514.38801 0 1497600 -514.38963 -514.38963 -75.640088 -148.10206 -36.803535 -42.014672 -514.38963 0 1497700 -514.38973 -514.38973 -15.065975 -25.166775 -29.507875 9.4767256 -514.38973 0 1497800 -514.38973 -514.38973 -2.91879 -9.1731033 0.66064765 -0.24391424 -514.38973 0 1497900 -514.38974 -514.38974 1.4062371 1.5633819 1.4286097 1.2267197 -514.38974 0 1498000 -514.38974 -514.38974 -0.0061918395 -0.17040003 0.018015277 0.13380923 -514.38974 0 1498100 -514.38974 -514.38974 -0.23805731 -0.215902 -0.20831031 -0.28995961 -514.38974 0 1498200 -514.38974 -514.38974 -0.28689679 -0.26910824 -0.27456234 -0.31701979 -514.38974 0 1498235 -514.38974 -514.38974 0.0043897428 -0.017262776 0.021415933 0.0090160719 -514.38974 0 Loop time of 1.13062 on 1 procs for 741 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 = -514.383128386 -514.389735479 -514.389735479 Force two-norm initial, final = 1.30334 2.40778e-05 Force max component initial, final = 1.18248 1.69289e-05 Final line search alpha, max atom move = 1 1.69289e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9269 | 0.9269 | 0.9269 | 0.0 | 81.98 Neigh | 0.07889 | 0.07889 | 0.07889 | 0.0 | 6.98 Comm | 0.030322 | 0.030322 | 0.030322 | 0.0 | 2.68 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.07 Other | | 0.09349 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 1498235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498235 -514.51524 -514.51524 -395.801 612.67375 49.838349 -1849.9151 -514.51524 0 1498300 -514.52455 -514.52455 3.1740812 64.947031 -81.42718 26.002393 -514.52455 0 1498400 -514.52485 -514.52485 -3.1163014 -3.3231785 -5.3434712 -0.68225443 -514.52485 0 1498500 -514.52486 -514.52486 -0.099118835 1.4663297 -1.8911502 0.12746401 -514.52486 0 1498600 -514.52486 -514.52486 -0.044022629 0.40529181 -0.064184915 -0.47317478 -514.52486 0 1498700 -514.52486 -514.52486 0.095056378 -0.054397336 -0.037500024 0.37706649 -514.52486 0 1498800 -514.52486 -514.52486 0.078148738 -0.029084152 0.098432167 0.1650982 -514.52486 0 1498900 -514.52486 -514.52486 0.07458423 0.022674786 0.10383517 0.097242736 -514.52486 0 1499000 -514.52486 -514.52486 0.014949436 -0.0037526526 -0.05562128 0.10422224 -514.52486 0 1499100 -514.52486 -514.52486 0.0019967546 -0.00066652487 0.0034433237 0.0032134649 -514.52486 0 1499101 -514.52486 -514.52486 -0.001750777 -0.0024883983 -0.0011371835 -0.001626749 -514.52486 0 Loop time of 1.28867 on 1 procs for 866 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 = -514.51524165 -514.524864707 -514.524864707 Force two-norm initial, final = 1.61863 3.32077e-06 Force max component initial, final = 1.46225 1.9658e-06 Final line search alpha, max atom move = 1 1.9658e-06 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0674 | 1.0674 | 1.0674 | 0.0 | 82.83 Neigh | 0.088524 | 0.088524 | 0.088524 | 0.0 | 6.87 Comm | 0.027946 | 0.027946 | 0.027946 | 0.0 | 2.17 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.06 Other | | 0.1038 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 124 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 : 1499101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499101 -514.67709 -514.67709 -457.00259 694.33176 46.852839 -2112.1924 -514.67709 0 1499200 -514.68877 -514.68877 -15.074034 0.21719859 58.048668 -103.48797 -514.68877 0 1499300 -514.68901 -514.68901 32.305785 38.925577 37.853545 20.138231 -514.68901 0 1499400 -514.68904 -514.68904 28.384187 29.031062 29.42519 26.69631 -514.68904 0 1499500 -514.68906 -514.68906 1.3756205 -0.027114195 2.3754514 1.7785244 -514.68906 0 1499600 -514.68906 -514.68906 -0.0054687502 0.00054081072 0.012568802 -0.029515863 -514.68906 0 1499700 -514.68906 -514.68906 -0.00046609399 -0.0018844136 0.0011822061 -0.00069607443 -514.68906 0 1499800 -514.68906 -514.68906 -7.8603062e-06 -3.3501224e-05 1.0003148e-05 -8.2842377e-08 -514.68906 0 1499900 -514.68906 -514.68906 -7.2701047e-08 1.1653991e-08 -2.1487233e-07 -1.4884797e-08 -514.68906 0 1499902 -514.68906 -514.68906 -4.2839791e-10 -6.6420534e-09 1.1950378e-09 4.1618218e-09 -514.68906 0 Loop time of 1.03292 on 1 procs for 801 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 = -514.677093311 -514.689063982 -514.689063982 Force two-norm initial, final = 1.84331 1.96051e-11 Force max component initial, final = 1.669 5.24494e-12 Final line search alpha, max atom move = 1 5.24494e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69919 | 0.69919 | 0.69919 | 0.0 | 67.69 Neigh | 0.21928 | 0.21928 | 0.21928 | 0.0 | 21.23 Comm | 0.038861 | 0.038861 | 0.038861 | 0.0 | 3.76 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.08 Other | | 0.07462 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 464 Dangerous builds = 377 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499902 -514.86344 -514.86344 -499.49732 627.72898 94.696046 -2220.917 -514.86344 0 1500000 -514.87637 -514.87637 -5.5322953 -12.782301 -26.439727 22.625142 -514.87637 0 1500100 -514.87649 -514.87649 -4.7052583 -10.268827 -1.4714122 -2.3755356 -514.87649 0 1500200 -514.87649 -514.87649 0.24468197 -0.12947171 0.15523018 0.70828745 -514.87649 0 1500300 -514.87649 -514.87649 0.2767968 0.34153573 0.42816461 0.060690051 -514.87649 0 1500400 -514.87649 -514.87649 0.0080994811 0.075288987 -0.1270273 0.076036757 -514.87649 0 1500500 -514.87649 -514.87649 0.023551398 0.034124911 0.0088535191 0.027675764 -514.87649 0 1500600 -514.87649 -514.87649 -0.00043794801 -0.014826423 0.0044542634 0.0090583153 -514.87649 0 1500700 -514.87649 -514.87649 -0.00021533993 -0.00022086001 -0.00020308996 -0.00022206981 -514.87649 0 1500762 -514.87649 -514.87649 3.7025976e-08 2.5897884e-07 -1.0702108e-06 9.2230984e-07 -514.87649 0 Loop time of 0.899584 on 1 procs for 860 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 = -514.863435731 -514.876493851 -514.876493851 Force two-norm initial, final = 1.91963 1.17326e-09 Force max component initial, final = 1.7543 8.45148e-10 Final line search alpha, max atom move = 1 8.45148e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74654 | 0.74654 | 0.74654 | 0.0 | 82.99 Neigh | 0.04892 | 0.04892 | 0.04892 | 0.0 | 5.44 Comm | 0.027 | 0.027 | 0.027 | 0.0 | 3.00 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.09 Other | | 0.0762 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 100 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 : 1500762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500762 -515.06302 -515.06302 -546.87441 414.15517 178.44531 -2233.2237 -515.06302 0 1500800 -515.0758 -515.0758 125.80102 50.203613 210.99035 116.2091 -515.0758 0 1500900 -515.07634 -515.07634 -19.528671 -24.975469 -31.257847 -2.3526959 -515.07634 0 1501000 -515.07635 -515.07635 -2.027461 -3.5400427 -0.53140205 -2.0109382 -515.07635 0 1501100 -515.07636 -515.07636 -2.9478767 -3.7549218 -3.6643201 -1.4243883 -515.07636 0 1501200 -515.07636 -515.07636 -0.90928207 -1.0374594 -0.99131987 -0.69906692 -515.07636 0 1501300 -515.07636 -515.07636 -0.41133791 -0.46538021 -0.30326136 -0.46537215 -515.07636 0 1501400 -515.07636 -515.07636 -0.35280425 -0.22837731 -0.59744374 -0.23259171 -515.07636 0 1501500 -515.07636 -515.07636 0.94404301 0.79305544 0.95582159 1.083252 -515.07636 0 1501600 -515.07636 -515.07636 0.025435943 -0.036921451 0.044591461 0.06863782 -515.07636 0 1501700 -515.07636 -515.07636 0.0018933854 -0.00086066181 0.0018926277 0.0046481903 -515.07636 0 1501776 -515.07636 -515.07636 9.6430584e-05 0.00011622658 4.0297069e-05 0.0001327681 -515.07636 0 Loop time of 1.03507 on 1 procs for 1014 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 = -515.0630152 -515.076357965 -515.076357965 Force two-norm initial, final = 1.90228 1.67949e-07 Force max component initial, final = 1.76344 1.04864e-07 Final line search alpha, max atom move = 1 1.04864e-07 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86411 | 0.86411 | 0.86411 | 0.0 | 83.48 Neigh | 0.052966 | 0.052966 | 0.052966 | 0.0 | 5.12 Comm | 0.030852 | 0.030852 | 0.030852 | 0.0 | 2.98 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.09 Other | | 0.08596 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 107 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 : 1501776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501776 -515.26386 -515.26386 -582.58994 135.53267 268.13264 -2151.4351 -515.26386 0 1501800 -515.27615 -515.27615 34.815649 39.698715 10.905867 53.842365 -515.27615 0 1501900 -515.27687 -515.27687 -21.939628 -13.500409 -49.971194 -2.3472794 -515.27687 0 1502000 -515.27688 -515.27688 0.43188535 -4.4403227 4.40235 1.3336288 -515.27688 0 1502100 -515.27688 -515.27688 0.22481098 -0.93836672 0.24667887 1.3661208 -515.27688 0 1502200 -515.27688 -515.27688 0.90773962 1.4269997 0.84945904 0.44676018 -515.27688 0 1502300 -515.27688 -515.27688 0.63675768 0.53840287 0.69736366 0.67450651 -515.27688 0 1502400 -515.27688 -515.27688 0.47117919 0.52808078 0.32406213 0.56139464 -515.27688 0 1502500 -515.27688 -515.27688 0.035358905 -0.025227277 0.020638705 0.11066529 -515.27688 0 1502600 -515.27688 -515.27688 0.017667189 0.010893982 0.02358045 0.018527134 -515.27688 0 1502603 -515.27688 -515.27688 -0.0076984781 -0.0032604927 -0.010295082 -0.0095398597 -515.27688 0 Loop time of 0.874634 on 1 procs for 827 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 = -515.263860179 -515.276880019 -515.276880019 Force two-norm initial, final = 1.82434 1.16295e-05 Force max component initial, final = 1.69835 8.12427e-06 Final line search alpha, max atom move = 1 8.12427e-06 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72869 | 0.72869 | 0.72869 | 0.0 | 83.31 Neigh | 0.045728 | 0.045728 | 0.045728 | 0.0 | 5.23 Comm | 0.026121 | 0.026121 | 0.026121 | 0.0 | 2.99 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.09 Other | | 0.07313 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 104 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 : 1502603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502603 -515.45437 -515.45437 -587.50149 -117.01538 353.71078 -1999.1999 -515.45437 0 1502700 -515.46642 -515.46642 3.4144151 7.2635279 3.40728 -0.42756252 -515.46642 0 1502800 -515.46643 -515.46643 0.82218024 1.6512625 1.0008027 -0.18552447 -515.46643 0 1502900 -515.46643 -515.46643 -0.73317403 -0.44634847 -2.1211556 0.36798194 -515.46643 0 1503000 -515.46643 -515.46643 0.15503758 -0.27514229 0.026507915 0.71374712 -515.46643 0 1503100 -515.46643 -515.46643 0.0083096535 0.0072677771 -0.0045920059 0.022253189 -515.46643 0 1503200 -515.46643 -515.46643 0.0014655174 0.0021933103 0.0029041192 -0.00070087724 -515.46643 0 1503272 -515.46643 -515.46643 0.0031127095 -4.9580104e-05 0.0026827752 0.0067049334 -515.46643 0 Loop time of 0.707689 on 1 procs for 669 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 = -515.454372946 -515.466433197 -515.466433197 Force two-norm initial, final = 1.71395 5.96617e-06 Force max component initial, final = 1.57773 5.29247e-06 Final line search alpha, max atom move = 1 5.29247e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59012 | 0.59012 | 0.59012 | 0.0 | 83.39 Neigh | 0.037148 | 0.037148 | 0.037148 | 0.0 | 5.25 Comm | 0.020789 | 0.020789 | 0.020789 | 0.0 | 2.94 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.09 Other | | 0.05886 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 1503272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503272 -515.62312 -515.62312 -535.01299 -300.8592 428.09181 -1732.2716 -515.62312 0 1503300 -515.63269 -515.63269 112.68714 69.612026 51.027985 217.42142 -515.63269 0 1503400 -515.63313 -515.63313 -1.919599 -10.722673 -24.340805 29.304681 -515.63313 0 1503500 -515.63318 -515.63318 -14.589606 -25.981886 -25.560146 7.7732138 -515.63318 0 1503600 -515.63319 -515.63319 -6.2140923 -9.4609001 -10.17025 0.98887373 -515.63319 0 1503700 -515.63319 -515.63319 0.40432493 0.62778878 0.14405667 0.44112932 -515.63319 0 1503800 -515.63319 -515.63319 0.052078769 0.0010172994 0.094698002 0.060521005 -515.63319 0 1503864 -515.63319 -515.63319 0.015705677 0.036690438 -0.018484171 0.028910765 -515.63319 0 Loop time of 0.803758 on 1 procs for 592 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 = -515.623118402 -515.63319274 -515.63319274 Force two-norm initial, final = 1.52947 3.9725e-05 Force max component initial, final = 1.36672 2.89413e-05 Final line search alpha, max atom move = 1 2.89413e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55279 | 0.55279 | 0.55279 | 0.0 | 68.78 Neigh | 0.14732 | 0.14732 | 0.14732 | 0.0 | 18.33 Comm | 0.044464 | 0.044464 | 0.044464 | 0.0 | 5.53 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.07 Other | | 0.05845 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20146 ave 20146 max 20146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20146 Ave neighs/atom = 173.672 Neighbor list builds = 308 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503864 -515.75695 -515.75695 -426.05781 -409.25611 494.36754 -1363.2849 -515.75695 0 1503900 -515.76403 -515.76403 -19.824299 44.901779 -114.26549 9.8908145 -515.76403 0 1504000 -515.76419 -515.76419 -12.939467 -12.759279 -13.607992 -12.45113 -515.76419 0 1504100 -515.76422 -515.76422 9.8821405 15.615849 16.311464 -2.280891 -515.76422 0 1504200 -515.76423 -515.76423 -1.0946852 -2.3609635 -2.4524738 1.5293816 -515.76423 0 1504300 -515.76423 -515.76423 0.018243427 0.024896475 -0.052822103 0.082655911 -515.76423 0 1504400 -515.76423 -515.76423 6.4997816e-05 0.00059888353 0.0011017839 -0.001505674 -515.76423 0 1504411 -515.76423 -515.76423 -0.0034188302 -0.00035769954 -0.015154525 0.0052557338 -515.76423 0 Loop time of 0.739427 on 1 procs for 547 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 = -515.756946916 -515.764227697 -515.764227697 Force two-norm initial, final = 1.27437 1.26844e-05 Force max component initial, final = 1.07535 1.19489e-05 Final line search alpha, max atom move = 1 1.19489e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56616 | 0.56616 | 0.56616 | 0.0 | 76.57 Neigh | 0.10121 | 0.10121 | 0.10121 | 0.0 | 13.69 Comm | 0.022404 | 0.022404 | 0.022404 | 0.0 | 3.03 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.07 Other | | 0.04895 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20158 ave 20158 max 20158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20158 Ave neighs/atom = 173.776 Neighbor list builds = 214 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504411 -515.84384 -515.84384 -218.67086 -416.22899 580.625 -820.40858 -515.84384 0 1504500 -515.84739 -515.84739 6.4576573 0.55975628 4.7202615 14.092954 -515.84739 0 1504600 -515.84741 -515.84741 1.014127 -4.2161891 -0.59803522 7.8566051 -515.84741 0 1504700 -515.84741 -515.84741 -0.62005315 0.40332532 -1.2318527 -1.031632 -515.84741 0 1504800 -515.84741 -515.84741 0.16617182 -0.3095848 -0.061943505 0.87004377 -515.84741 0 1504900 -515.84741 -515.84741 0.00026411767 0.00072864969 0.0002960259 -0.0002323226 -515.84741 0 1504916 -515.84741 -515.84741 0.00059507861 -0.00080419664 0.00089123546 0.001698197 -515.84741 0 Loop time of 0.565693 on 1 procs for 505 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 = -515.843842022 -515.847412555 -515.847412555 Force two-norm initial, final = 0.915409 1.65669e-06 Force max component initial, final = 0.647021 1.33948e-06 Final line search alpha, max atom move = 1 1.33948e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43763 | 0.43763 | 0.43763 | 0.0 | 77.36 Neigh | 0.063958 | 0.063958 | 0.063958 | 0.0 | 11.31 Comm | 0.018526 | 0.018526 | 0.018526 | 0.0 | 3.27 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.08 Other | | 0.04501 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20150 ave 20150 max 20150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20150 Ave neighs/atom = 173.707 Neighbor list builds = 124 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 : 1504916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504916 -515.87616 -515.87616 72.532088 -392.32056 683.07346 -73.156634 -515.87616 0 1505000 -515.87704 -515.87704 1.3122078 -3.2143481 12.513183 -5.3622117 -515.87704 0 1505100 -515.87705 -515.87705 -0.44377539 1.6221796 -0.75626473 -2.1972411 -515.87705 0 1505200 -515.87705 -515.87705 2.5428832 2.4386327 2.2625607 2.9274562 -515.87705 0 1505300 -515.87705 -515.87705 0.32723476 0.15364131 0.43710585 0.39095712 -515.87705 0 1505400 -515.87705 -515.87705 0.0015487942 0.00067946958 0.0018326761 0.002134237 -515.87705 0 1505405 -515.87705 -515.87705 -0.000407488 -0.0015380258 0.0012057945 -0.00089023273 -515.87705 0 Loop time of 0.472908 on 1 procs for 489 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 = -515.876162519 -515.877049628 -515.877049628 Force two-norm initial, final = 0.64393 1.91662e-06 Force max component initial, final = 0.538667 1.2132e-06 Final line search alpha, max atom move = 1 1.2132e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40548 | 0.40548 | 0.40548 | 0.0 | 85.74 Neigh | 0.011846 | 0.011846 | 0.011846 | 0.0 | 2.50 Comm | 0.013691 | 0.013691 | 0.013691 | 0.0 | 2.90 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.09 Other | | 0.04136 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20150 ave 20150 max 20150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20150 Ave neighs/atom = 173.707 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 : 1505405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505405 -515.85977 -515.85977 195.76769 -567.6507 720.85267 434.1011 -515.85977 0 1505500 -515.86053 -515.86053 -0.081329189 0.37946364 -0.32134638 -0.30210483 -515.86053 0 1505600 -515.86054 -515.86054 0.13529503 0.42113361 -0.95357766 0.93832913 -515.86054 0 1505700 -515.86054 -515.86054 -0.14030657 0.31628106 -0.24100381 -0.49619696 -515.86054 0 1505800 -515.86054 -515.86054 0.00066629043 0.0044233455 -0.00027942732 -0.0021450469 -515.86054 0 1505900 -515.86054 -515.86054 -1.6351223e-05 -2.1834342e-05 -3.9332776e-05 1.2113449e-05 -515.86054 0 1506000 -515.86054 -515.86054 -8.6317451e-09 2.0326978e-07 -1.7674626e-07 -5.2418748e-08 -515.86054 0 1506005 -515.86054 -515.86054 2.203118e-08 7.1959214e-08 -1.5891294e-08 1.0025621e-08 -515.86054 0 Loop time of 0.739178 on 1 procs for 600 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 = -515.859769459 -515.860535343 -515.860535343 Force two-norm initial, final = 0.811452 6.60162e-11 Force max component initial, final = 0.568488 5.67726e-11 Final line search alpha, max atom move = 1 5.67726e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66348 | 0.66348 | 0.66348 | 0.0 | 89.76 Neigh | 0.0081451 | 0.0081451 | 0.0081451 | 0.0 | 1.10 Comm | 0.016436 | 0.016436 | 0.016436 | 0.0 | 2.22 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.07 Other | | 0.05046 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20150 ave 20150 max 20150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20150 Ave neighs/atom = 173.707 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 : 1506005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506005 -515.8107 -515.8107 98.892749 -867.89992 664.38386 500.19431 -515.8107 0 1506100 -515.81206 -515.81206 -6.7379056 -26.0237 9.416244 -3.6062605 -515.81206 0 1506200 -515.81207 -515.81207 -1.0437968 1.5233775 -5.3092668 0.65449896 -515.81207 0 1506300 -515.81207 -515.81207 -0.64412606 -0.071911958 -0.87273456 -0.98773167 -515.81207 0 1506400 -515.81207 -515.81207 0.012115091 0.019755975 0.0018764192 0.014712879 -515.81207 0 1506500 -515.81207 -515.81207 -0.0067130564 -0.0070944678 -0.0065766251 -0.0064680762 -515.81207 0 1506600 -515.81207 -515.81207 1.0169087e-06 -2.2798201e-06 2.3795857e-06 2.9509604e-06 -515.81207 0 1506700 -515.81207 -515.81207 4.6322011e-06 4.0428493e-06 4.6527585e-06 5.2009954e-06 -515.81207 0 1506800 -515.81207 -515.81207 -3.033621e-09 5.8605693e-09 -1.6663673e-08 1.7022412e-09 -515.81207 0 Loop time of 1.26778 on 1 procs for 795 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.810704473 -515.812072577 -515.812072577 Force two-norm initial, final = 0.967531 1.46119e-11 Force max component initial, final = 0.684512 1.31388e-11 Final line search alpha, max atom move = 1 1.31388e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0588 | 1.0588 | 1.0588 | 0.0 | 83.51 Neigh | 0.027843 | 0.027843 | 0.027843 | 0.0 | 2.20 Comm | 0.02498 | 0.02498 | 0.02498 | 0.0 | 1.97 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.07 Other | | 0.1551 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 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 : 1506800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506800 -515.74099 -515.74099 27.202377 -967.04511 590.59485 458.0574 -515.74099 0 1506900 -515.74244 -515.74244 -3.6602327 9.1955031 -8.7072563 -11.468945 -515.74244 0 1507000 -515.74245 -515.74245 -0.68290985 -1.7087263 -1.9844739 1.6444707 -515.74245 0 1507100 -515.74245 -515.74245 -0.43396376 -2.2620425 0.097588004 0.86256321 -515.74245 0 1507200 -515.74245 -515.74245 -0.3765175 -0.4151398 -0.56278944 -0.15162326 -515.74245 0 1507300 -515.74245 -515.74245 -0.026300166 -0.043732483 0.0020584001 -0.037226415 -515.74245 0 1507400 -515.74245 -515.74245 -0.0042377948 -0.0049823977 -0.0034581489 -0.0042728379 -515.74245 0 1507471 -515.74245 -515.74245 0.0015008975 0.0010619015 -0.0013256256 0.0047664165 -515.74245 0 Loop time of 0.960337 on 1 procs for 671 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 = -515.74098922 -515.742446786 -515.742446786 Force two-norm initial, final = 0.987396 4.16676e-06 Force max component initial, final = 0.762722 3.75883e-06 Final line search alpha, max atom move = 1 3.75883e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82675 | 0.82675 | 0.82675 | 0.0 | 86.09 Neigh | 0.024253 | 0.024253 | 0.024253 | 0.0 | 2.53 Comm | 0.023279 | 0.023279 | 0.023279 | 0.0 | 2.42 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.07 Other | | 0.08521 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20178 ave 20178 max 20178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20178 Ave neighs/atom = 173.948 Neighbor list builds = 46 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 : 1507471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507471 -515.6587 -515.6587 112.14844 -712.51279 530.48224 518.47587 -515.6587 0 1507500 -515.66028 -515.66028 10.607526 -1.9743716 56.424724 -22.627776 -515.66028 0 1507600 -515.6603 -515.6603 0.74738307 3.6226519 -1.0223264 -0.35817627 -515.6603 0 1507700 -515.6603 -515.6603 0.85587434 0.92012441 0.69989216 0.94760645 -515.6603 0 1507800 -515.6603 -515.6603 0.038359564 0.10888931 0.09935313 -0.093163752 -515.6603 0 1507900 -515.6603 -515.6603 0.00074444214 -0.011574771 -0.0043169295 0.018125027 -515.6603 0 1508000 -515.6603 -515.6603 -1.8301403e-05 -1.6134993e-05 -1.452109e-05 -2.4248127e-05 -515.6603 0 1508100 -515.6603 -515.6603 1.4201893e-08 -7.620739e-08 8.270818e-08 3.6104887e-08 -515.6603 0 1508161 -515.6603 -515.6603 4.8232029e-08 2.0202122e-07 3.136801e-08 -8.8693147e-08 -515.6603 0 Loop time of 0.850883 on 1 procs for 690 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 = -515.658699369 -515.660300717 -515.660300717 Force two-norm initial, final = 0.844621 1.76513e-10 Force max component initial, final = 0.561957 1.59387e-10 Final line search alpha, max atom move = 1 1.59387e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71537 | 0.71537 | 0.71537 | 0.0 | 84.07 Neigh | 0.016913 | 0.016913 | 0.016913 | 0.0 | 1.99 Comm | 0.037833 | 0.037833 | 0.037833 | 0.0 | 4.45 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.08 Other | | 0.07992 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20338 ave 20338 max 20338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20338 Ave neighs/atom = 175.328 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 : 1508161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508161 -515.57162 -515.57162 299.15243 -265.29337 484.55418 678.19648 -515.57162 0 1508200 -515.57348 -515.57348 21.612057 9.3268068 45.684003 9.8253618 -515.57348 0 1508300 -515.57351 -515.57351 0.50777762 0.89068272 0.25367135 0.37897879 -515.57351 0 1508400 -515.57351 -515.57351 -0.41537388 -1.4512953 0.31284636 -0.10767271 -515.57351 0 1508500 -515.57351 -515.57351 -0.11258065 -0.12980493 -0.043187383 -0.16474963 -515.57351 0 1508600 -515.57351 -515.57351 -7.6245698e-05 0.001345401 0.0010617323 -0.0026358704 -515.57351 0 1508700 -515.57351 -515.57351 -3.280996e-06 -2.5068569e-05 -3.4858222e-05 5.0083802e-05 -515.57351 0 1508751 -515.57351 -515.57351 1.7980968e-06 3.6884063e-06 -1.7391589e-06 3.445043e-06 -515.57351 0 Loop time of 0.650677 on 1 procs for 590 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 = -515.571619675 -515.573510942 -515.573510942 Force two-norm initial, final = 0.734684 6.49049e-09 Force max component initial, final = 0.534903 2.90983e-09 Final line search alpha, max atom move = 1 2.90983e-09 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55052 | 0.55052 | 0.55052 | 0.0 | 84.61 Neigh | 0.022972 | 0.022972 | 0.022972 | 0.0 | 3.53 Comm | 0.019063 | 0.019063 | 0.019063 | 0.0 | 2.93 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.09 Other | | 0.05741 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20318 ave 20318 max 20318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20318 Ave neighs/atom = 175.155 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 : 1508751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508751 -515.62748 -515.62748 -357.06788 -5.9559354 -129.69856 -935.54915 -515.62748 0 1508800 -515.6299 -515.6299 3.1666332 -2.5025792 -8.7545887 20.757068 -515.6299 0 1508900 -515.62994 -515.62994 0.056829646 -0.11517695 -0.82696089 1.1126268 -515.62994 0 1509000 -515.62994 -515.62994 0.66140238 -2.1043943 2.4887607 1.5998408 -515.62994 0 1509100 -515.62994 -515.62994 0.12953196 0.01353648 0.059406139 0.31565325 -515.62994 0 1509164 -515.62994 -515.62994 -0.066805873 -0.010853795 -0.066710033 -0.12285379 -515.62994 0 Loop time of 0.510637 on 1 procs for 413 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 = -515.627478087 -515.629940811 -515.629940811 Force two-norm initial, final = 0.789105 0.00011078 Force max component initial, final = 0.737972 9.69145e-05 Final line search alpha, max atom move = 1 9.69145e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4006 | 0.4006 | 0.4006 | 0.0 | 78.45 Neigh | 0.050687 | 0.050687 | 0.050687 | 0.0 | 9.93 Comm | 0.016241 | 0.016241 | 0.016241 | 0.0 | 3.18 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.09 Other | | 0.04255 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20330 ave 20330 max 20330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20330 Ave neighs/atom = 175.259 Neighbor list builds = 102 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 : 1509164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509164 -515.54433 -515.54433 421.7988 129.96023 388.08404 747.35214 -515.54433 0 1509200 -515.54603 -515.54603 -8.2222796 -2.5354845 -3.1045999 -19.026754 -515.54603 0 1509300 -515.54609 -515.54609 -0.58221182 2.886668 1.1845662 -5.8178696 -515.54609 0 1509400 -515.54609 -515.54609 2.5095925 1.4881628 2.6827716 3.3578431 -515.54609 0 1509500 -515.54609 -515.54609 -0.0074625952 -0.0045267567 -0.0088425858 -0.0090184431 -515.54609 0 1509600 -515.54609 -515.54609 -4.4304605e-09 -4.880273e-08 -9.5815707e-09 4.5092919e-08 -515.54609 0 1509687 -515.54609 -515.54609 4.4283047e-09 5.2411323e-09 -3.7806538e-09 1.1824436e-08 -515.54609 0 Loop time of 0.565752 on 1 procs for 523 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 = -515.544329658 -515.546091025 -515.546091025 Force two-norm initial, final = 0.709573 2.09083e-11 Force max component initial, final = 0.589427 9.32637e-12 Final line search alpha, max atom move = 1 9.32637e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46907 | 0.46907 | 0.46907 | 0.0 | 82.91 Neigh | 0.031111 | 0.031111 | 0.031111 | 0.0 | 5.50 Comm | 0.017026 | 0.017026 | 0.017026 | 0.0 | 3.01 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.09 Other | | 0.04796 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20046 ave 20046 max 20046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20046 Ave neighs/atom = 172.81 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 : 1509687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509687 -515.47463 -515.47463 432.58975 266.55489 271.7442 759.47016 -515.47463 0 1509700 -515.47579 -515.47579 -73.036241 116.03099 18.645912 -353.78562 -515.47579 0 1509800 -515.47597 -515.47597 0.01986955 6.247999 0.94448945 -7.1328798 -515.47597 0 1509900 -515.47597 -515.47597 0.88253256 2.1379537 0.75120686 -0.24156286 -515.47597 0 1510000 -515.47597 -515.47597 0.75691389 0.59222246 0.88362209 0.79489711 -515.47597 0 1510100 -515.47597 -515.47597 -0.23013301 -0.236905 -0.18170646 -0.27178758 -515.47597 0 1510200 -515.47597 -515.47597 -0.15510141 -0.0091098586 -0.24753913 -0.20865525 -515.47597 0 1510300 -515.47597 -515.47597 -0.040080886 -0.064512532 -0.004585185 -0.051144941 -515.47597 0 1510400 -515.47597 -515.47597 0.0065459881 -0.071000245 0.045176416 0.045461793 -515.47597 0 1510500 -515.47597 -515.47597 -5.9333622e-07 -3.1896529e-06 3.9735299e-06 -2.5638856e-06 -515.47597 0 1510600 -515.47597 -515.47597 9.1494272e-08 1.771628e-07 4.5349795e-07 -3.5617794e-07 -515.47597 0 1510646 -515.47597 -515.47597 1.0458321e-07 1.6893987e-07 6.5587125e-08 7.9222625e-08 -515.47597 0 Loop time of 1.07672 on 1 procs for 959 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 = -515.474633142 -515.475967758 -515.475967758 Force two-norm initial, final = 0.694281 1.57849e-10 Force max component initial, final = 0.599104 1.33283e-10 Final line search alpha, max atom move = 1 1.33283e-10 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90447 | 0.90447 | 0.90447 | 0.0 | 84.00 Neigh | 0.032912 | 0.032912 | 0.032912 | 0.0 | 3.06 Comm | 0.030339 | 0.030339 | 0.030339 | 0.0 | 2.82 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.09 Other | | 0.1078 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 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 : 1510646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510646 -515.42939 -515.42939 300.63704 188.07706 126.21899 587.61507 -515.42939 0 1510700 -515.42998 -515.42998 -2.4625123 26.64311 -3.1749466 -30.8557 -515.42998 0 1510800 -515.42999 -515.42999 1.2100716 0.026793283 -2.1411729 5.7445945 -515.42999 0 1510900 -515.42999 -515.42999 0.037749441 0.10484665 0.089256316 -0.080854645 -515.42999 0 1510999 -515.42999 -515.42999 0.0099454417 -0.013714109 0.01531751 0.028232924 -515.42999 0 Loop time of 0.355496 on 1 procs for 353 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 = -515.429392255 -515.429991152 -515.429991152 Force two-norm initial, final = 0.507926 2.77603e-05 Force max component initial, final = 0.46364 2.22768e-05 Final line search alpha, max atom move = 1 2.22768e-05 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29753 | 0.29753 | 0.29753 | 0.0 | 83.70 Neigh | 0.017123 | 0.017123 | 0.017123 | 0.0 | 4.82 Comm | 0.010648 | 0.010648 | 0.010648 | 0.0 | 3.00 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.08 Other | | 0.02983 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 1510999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510999 -515.41443 -515.41443 172.84702 140.59698 -19.967518 397.91161 -515.41443 0 1511000 -515.41445 -515.41445 -76.483645 -66.16432 -154.96388 -8.322733 -515.41445 0 1511100 -515.41465 -515.41465 0.69559919 1.0033873 4.5704865 -3.4870762 -515.41465 0 1511200 -515.41465 -515.41465 0.0060779416 -0.012598461 0.060975559 -0.030143274 -515.41465 0 1511218 -515.41465 -515.41465 0.015000737 0.00093058841 0.0082173783 0.035854244 -515.41465 0 Loop time of 0.246414 on 1 procs for 219 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 = -515.414431848 -515.414646846 -515.414646846 Force two-norm initial, final = 0.336763 5.12341e-05 Force max component initial, final = 0.31401 2.82939e-05 Final line search alpha, max atom move = 1 2.82939e-05 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19934 | 0.19934 | 0.19934 | 0.0 | 80.90 Neigh | 0.01793 | 0.01793 | 0.01793 | 0.0 | 7.28 Comm | 0.0075312 | 0.0075312 | 0.0075312 | 0.0 | 3.06 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.02 Modify | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.08 Other | | 0.02136 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 1511218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511218 -515.42971 -515.42971 8.7618211 46.221307 -161.27227 141.33642 -515.42971 0 1511300 -515.42994 -515.42994 2.9767907 1.9294239 -1.8224573 8.8234055 -515.42994 0 1511400 -515.42995 -515.42995 0.67669986 1.2633229 -0.20876954 0.97554622 -515.42995 0 1511500 -515.42995 -515.42995 -0.65680553 0.60827174 -1.211508 -1.3671803 -515.42995 0 1511600 -515.42995 -515.42995 0.86869166 1.0179951 1.2110848 0.376995 -515.42995 0 1511700 -515.42995 -515.42995 0.36864207 -0.14498829 -0.24340725 1.4943217 -515.42995 0 1511800 -515.42995 -515.42995 0.31953085 0.26183934 0.10504689 0.59170631 -515.42995 0 1511900 -515.42995 -515.42995 0.12964878 0.034097516 0.075890925 0.27895789 -515.42995 0 1512000 -515.42995 -515.42995 -0.0059470764 -0.0067280937 -0.0046781699 -0.0064349655 -515.42995 0 1512068 -515.42995 -515.42995 5.4117582e-05 -4.7783895e-05 0.00034109223 -0.00013095559 -515.42995 0 Loop time of 0.872162 on 1 procs for 850 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 = -515.42971388 -515.42995385 -515.42995385 Force two-norm initial, final = 0.187343 3.13814e-07 Force max component initial, final = 0.127279 2.69217e-07 Final line search alpha, max atom move = 1 2.69217e-07 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74502 | 0.74502 | 0.74502 | 0.0 | 85.42 Neigh | 0.024671 | 0.024671 | 0.024671 | 0.0 | 2.83 Comm | 0.025342 | 0.025342 | 0.025342 | 0.0 | 2.91 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.09 Other | | 0.07617 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1512068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512068 -515.46852 -515.46852 -273.46422 -227.53986 -307.62444 -285.22837 -515.46852 0 1512100 -515.46923 -515.46923 4.2672378 39.066899 14.548547 -40.813733 -515.46923 0 1512200 -515.46929 -515.46929 -5.8949767 -8.4938223 -7.6532828 -1.5378251 -515.46929 0 1512300 -515.4693 -515.4693 1.4338714 4.3395103 3.7576774 -3.7955735 -515.4693 0 1512400 -515.4693 -515.4693 4.0055755 2.9876142 3.2265817 5.8025306 -515.4693 0 1512500 -515.46931 -515.46931 -3.9417527 -4.8580862 -0.68524179 -6.2819303 -515.46931 0 1512600 -515.46931 -515.46931 0.61885699 1.0489988 0.31706352 0.4905086 -515.46931 0 1512700 -515.46931 -515.46931 0.0041051024 0.00079908773 -0.0061298225 0.017646042 -515.46931 0 1512752 -515.46931 -515.46931 0.03099731 0.073417017 0.0033988995 0.016176014 -515.46931 0 Loop time of 0.775304 on 1 procs for 684 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 = -515.468522543 -515.469306304 -515.469306304 Force two-norm initial, final = 0.403876 6.07599e-05 Force max component initial, final = 0.242784 5.79373e-05 Final line search alpha, max atom move = 1 5.79373e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59654 | 0.59654 | 0.59654 | 0.0 | 76.94 Neigh | 0.091448 | 0.091448 | 0.091448 | 0.0 | 11.80 Comm | 0.025803 | 0.025803 | 0.025803 | 0.0 | 3.33 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.08 Other | | 0.06074 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 185 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512752 -515.52203 -515.52203 -469.237 -348.81625 -440.28543 -618.60932 -515.52203 0 1512800 -515.52359 -515.52359 4.1453255 28.991974 8.129998 -24.685995 -515.52359 0 1512900 -515.52366 -515.52366 0.8567834 -2.4145416 -0.084261139 5.0691529 -515.52366 0 1513000 -515.52367 -515.52367 0.48949932 0.47051456 0.50739483 0.49058857 -515.52367 0 1513100 -515.52367 -515.52367 -0.021199239 -0.018737803 -0.026450654 -0.01840926 -515.52367 0 1513200 -515.52367 -515.52367 0.00040968496 0.00031823344 0.00035709238 0.00055372907 -515.52367 0 1513300 -515.52367 -515.52367 4.1934658e-08 5.0345846e-08 4.5423138e-08 3.003499e-08 -515.52367 0 1513360 -515.52367 -515.52367 -8.03718e-09 -7.9013912e-09 -7.7424482e-09 -8.4677007e-09 -515.52367 0 Loop time of 0.752204 on 1 procs for 608 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 = -515.522028958 -515.523666073 -515.523666073 Force two-norm initial, final = 0.690885 2.60846e-11 Force max component initial, final = 0.488144 6.881e-12 Final line search alpha, max atom move = 1 6.881e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56386 | 0.56386 | 0.56386 | 0.0 | 74.96 Neigh | 0.11819 | 0.11819 | 0.11819 | 0.0 | 15.71 Comm | 0.019392 | 0.019392 | 0.019392 | 0.0 | 2.58 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.07 Other | | 0.05012 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20266 ave 20266 max 20266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20266 Ave neighs/atom = 174.707 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 : 1513360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513360 -515.58253 -515.58253 -477.83964 -148.16535 -533.25571 -752.09785 -515.58253 0 1513400 -515.58451 -515.58451 25.139701 -6.542734 47.75437 34.207467 -515.58451 0 1513500 -515.58463 -515.58463 -0.99618545 -0.14689503 -1.079988 -1.7616733 -515.58463 0 1513600 -515.58463 -515.58463 1.1800362 2.7292067 1.9114859 -1.1005839 -515.58463 0 1513700 -515.58463 -515.58463 -0.63002278 -0.99580878 -0.35050063 -0.54375894 -515.58463 0 1513800 -515.58463 -515.58463 -0.0095725558 -0.055619465 -0.004466627 0.031368424 -515.58463 0 1513900 -515.58463 -515.58463 -0.001010901 0.00053279725 -0.0047367482 0.001171248 -515.58463 0 1514000 -515.58463 -515.58463 -2.0722006e-06 -9.3101414e-06 6.2091429e-05 -5.8997889e-05 -515.58463 0 1514100 -515.58463 -515.58463 3.2485305e-08 -1.0861475e-07 1.4654714e-07 5.952352e-08 -515.58463 0 1514200 -515.58463 -515.58463 -7.3565258e-08 -8.1111524e-08 -7.0461514e-08 -6.9122737e-08 -515.58463 0 1514209 -515.58463 -515.58463 7.191655e-08 1.2732326e-07 8.5309654e-08 3.1167324e-09 -515.58463 0 Loop time of 0.854534 on 1 procs for 849 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 = -515.582532668 -515.584633418 -515.584633418 Force two-norm initial, final = 0.77117 1.21145e-10 Force max component initial, final = 0.593322 1.00416e-10 Final line search alpha, max atom move = 1 1.00416e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72695 | 0.72695 | 0.72695 | 0.0 | 85.07 Neigh | 0.029868 | 0.029868 | 0.029868 | 0.0 | 3.50 Comm | 0.024374 | 0.024374 | 0.024374 | 0.0 | 2.85 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.09 Other | | 0.07236 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20266 ave 20266 max 20266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20266 Ave neighs/atom = 174.707 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 : 1514209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514209 -515.64254 -515.64254 -356.53005 256.46834 -583.9023 -742.15619 -515.64254 0 1514300 -515.6446 -515.6446 -10.673549 -0.044205182 -14.907855 -17.068585 -515.6446 0 1514400 -515.64462 -515.64462 -0.96713348 2.5879136 -5.7582577 0.26894356 -515.64462 0 1514500 -515.64462 -515.64462 -0.63518288 -0.28960343 -2.3170781 0.70113293 -515.64462 0 1514600 -515.64462 -515.64462 0.057172213 0.051672416 0.061902422 0.0579418 -515.64462 0 1514689 -515.64462 -515.64462 -5.9407739e-05 -5.9505507e-05 -4.6983812e-05 -7.1733899e-05 -515.64462 0 Loop time of 0.522036 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 = -515.642541168 -515.644620926 -515.644620926 Force two-norm initial, final = 0.802244 5.37716e-07 Force max component initial, final = 0.585317 1.21514e-07 Final line search alpha, max atom move = 1 1.21514e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41931 | 0.41931 | 0.41931 | 0.0 | 80.32 Neigh | 0.043204 | 0.043204 | 0.043204 | 0.0 | 8.28 Comm | 0.016231 | 0.016231 | 0.016231 | 0.0 | 3.11 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.09 Other | | 0.04274 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1514689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514689 -515.69523 -515.69523 -223.40666 629.77276 -618.46003 -681.53271 -515.69523 0 1514700 -515.69679 -515.69679 7.5829028 37.517012 -19.016057 4.2477525 -515.69679 0 1514800 -515.69712 -515.69712 8.601922 13.558584 2.8517787 9.3954032 -515.69712 0 1514900 -515.69712 -515.69712 1.2682236 1.9501477 1.0405043 0.81401888 -515.69712 0 1515000 -515.69713 -515.69713 0.57639853 0.6614849 0.47433577 0.59337492 -515.69713 0 1515100 -515.69713 -515.69713 0.019216405 -0.13634257 -0.39500304 0.58899483 -515.69713 0 1515200 -515.69713 -515.69713 0.0010606732 0.00046108275 0.00074707363 0.0019738631 -515.69713 0 1515300 -515.69713 -515.69713 1.2698472e-05 2.9763167e-05 7.9897085e-05 -7.1564836e-05 -515.69713 0 1515400 -515.69713 -515.69713 -3.0397175e-05 -3.0954728e-05 -3.097478e-05 -2.9262016e-05 -515.69713 0 1515491 -515.69713 -515.69713 1.0935289e-08 1.1813842e-08 8.6192093e-09 1.2372816e-08 -515.69713 0 Loop time of 0.817322 on 1 procs for 802 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 = -515.695230235 -515.697125405 -515.697125405 Force two-norm initial, final = 0.900927 2.15626e-11 Force max component initial, final = 0.537386 9.75689e-12 Final line search alpha, max atom move = 1 9.75689e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70052 | 0.70052 | 0.70052 | 0.0 | 85.71 Neigh | 0.021667 | 0.021667 | 0.021667 | 0.0 | 2.65 Comm | 0.023391 | 0.023391 | 0.023391 | 0.0 | 2.86 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.03 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.10 Other | | 0.07075 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 1515491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515491 -515.73369 -515.73369 -160.42427 758.18136 -658.76752 -580.68664 -515.73369 0 1515500 -515.73476 -515.73476 109.70503 123.0546 76.901938 129.15854 -515.73476 0 1515600 -515.73522 -515.73522 38.95184 30.711974 22.269687 63.873858 -515.73522 0 1515700 -515.73525 -515.73525 -3.4112361 -3.5600008 -2.8614789 -3.8122285 -515.73525 0 1515800 -515.73525 -515.73525 -1.1568066 -0.9634261 -0.47851934 -2.0284745 -515.73525 0 1515900 -515.73525 -515.73525 0.80281314 -0.09879712 1.5355134 0.97172313 -515.73525 0 1516000 -515.73525 -515.73525 0.011680634 0.0058631639 0.008062388 0.021116351 -515.73525 0 1516037 -515.73525 -515.73525 -0.0059318594 -0.0041393121 -0.010315 -0.0033412661 -515.73525 0 Loop time of 0.623044 on 1 procs for 546 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 = -515.733690069 -515.735250314 -515.735250314 Force two-norm initial, final = 0.929566 1.57948e-05 Force max component initial, final = 0.597725 8.13312e-06 Final line search alpha, max atom move = 1 8.13312e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49956 | 0.49956 | 0.49956 | 0.0 | 80.18 Neigh | 0.057177 | 0.057177 | 0.057177 | 0.0 | 9.18 Comm | 0.018786 | 0.018786 | 0.018786 | 0.0 | 3.02 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.08 Other | | 0.04694 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 120 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 : 1516037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516037 -515.74813 -515.74813 -104.35458 678.99508 -711.41754 -280.64128 -515.74813 0 1516100 -515.74887 -515.74887 -2.9961026 -3.1139478 -3.2930684 -2.5812916 -515.74887 0 1516200 -515.74891 -515.74891 0.14674095 -0.35972026 -0.34153319 1.1414763 -515.74891 0 1516300 -515.74891 -515.74891 1.7644604 2.7481678 4.7740597 -2.2288464 -515.74891 0 1516400 -515.74892 -515.74892 0.021226218 0.082067743 0.057463199 -0.075852288 -515.74892 0 1516469 -515.74892 -515.74892 -0.099320885 -0.067062309 -0.15055475 -0.080345595 -515.74892 0 Loop time of 0.596287 on 1 procs for 432 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 = -515.748132582 -515.748915435 -515.748915435 Force two-norm initial, final = 0.81325 0.000152411 Force max component initial, final = 0.56078 0.000118704 Final line search alpha, max atom move = 1 0.000118704 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49609 | 0.49609 | 0.49609 | 0.0 | 83.20 Neigh | 0.043593 | 0.043593 | 0.043593 | 0.0 | 7.31 Comm | 0.01475 | 0.01475 | 0.01475 | 0.0 | 2.47 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.07 Other | | 0.04136 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 1516469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516469 -515.72242 -515.72242 140.95427 669.4241 -710.4592 463.89792 -515.72242 0 1516500 -515.72431 -515.72431 60.824805 50.23268 58.423593 73.818143 -515.72431 0 1516600 -515.72441 -515.72441 -11.710564 2.0010823 -0.51294265 -36.619832 -515.72441 0 1516700 -515.72445 -515.72445 -18.634444 -5.3358482 -5.5243862 -45.043098 -515.72445 0 1516800 -515.72448 -515.72448 -13.470634 -4.1948589 -4.0070175 -32.210025 -515.72448 0 1516900 -515.72451 -515.72451 0.3765891 0.55401915 0.54374536 0.032002803 -515.72451 0 1517000 -515.72451 -515.72451 -0.50090176 0.57656944 -1.8410961 -0.23817864 -515.72451 0 1517100 -515.72451 -515.72451 -0.0076309483 -0.0089072084 -0.008557106 -0.0054285307 -515.72451 0 1517200 -515.72451 -515.72451 -0.0060562562 -0.010960929 -0.0012133288 -0.005994511 -515.72451 0 1517300 -515.72451 -515.72451 5.6339844e-08 -1.7101763e-06 -8.9111092e-07 2.7703067e-06 -515.72451 0 1517400 -515.72451 -515.72451 8.1564416e-10 8.4196278e-08 -1.5943624e-08 -6.5805721e-08 -515.72451 0 1517441 -515.72451 -515.72451 1.7011799e-09 1.1525717e-10 3.8143505e-09 1.1739319e-09 -515.72451 0 Loop time of 1.62798 on 1 procs for 972 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 = -515.722417314 -515.724509957 -515.724509957 Force two-norm initial, final = 0.877487 6.08003e-12 Force max component initial, final = 0.559974 3.00773e-12 Final line search alpha, max atom move = 1 3.00773e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1779 | 1.1779 | 1.1779 | 0.0 | 72.36 Neigh | 0.28706 | 0.28706 | 0.28706 | 0.0 | 17.63 Comm | 0.047246 | 0.047246 | 0.047246 | 0.0 | 2.90 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.01219 | 0.01219 | 0.01219 | 0.0 | 0.75 Other | | 0.1034 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 600 Dangerous builds = 557 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517441 -515.64898 -515.64898 505.71843 764.58612 -639.26829 1391.8375 -515.64898 0 1517500 -515.65513 -515.65513 157.49068 174.72058 328.54442 -30.792953 -515.65513 0 1517600 -515.65531 -515.65531 -3.3530469 -2.8283392 -6.0109804 -1.2198211 -515.65531 0 1517700 -515.65532 -515.65532 -0.15259469 0.11591975 0.5444489 -1.1181527 -515.65532 0 1517800 -515.65532 -515.65532 0.50999638 0.29464102 0.33938998 0.89595815 -515.65532 0 1517871 -515.65532 -515.65532 -0.011410082 -0.06931388 0.063313439 -0.028229806 -515.65532 0 Loop time of 0.456206 on 1 procs for 430 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 = -515.64898456 -515.655317088 -515.655317088 Force two-norm initial, final = 1.4072 7.96953e-05 Force max component initial, final = 1.09712 5.46434e-05 Final line search alpha, max atom move = 1 5.46434e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37229 | 0.37229 | 0.37229 | 0.0 | 81.61 Neigh | 0.033382 | 0.033382 | 0.033382 | 0.0 | 7.32 Comm | 0.013916 | 0.013916 | 0.013916 | 0.0 | 3.05 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.08 Other | | 0.03617 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1517871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517871 -515.53603 -515.53603 709.64361 730.68783 -547.86005 1946.1031 -515.53603 0 1517900 -515.54601 -515.54601 -26.42143 -38.020542 -1.7620844 -39.481663 -515.54601 0 1518000 -515.54662 -515.54662 -14.700408 -23.497603 -16.648792 -3.9548302 -515.54662 0 1518100 -515.54662 -515.54662 1.7446645 -3.0206831 -2.7703149 11.024991 -515.54662 0 1518200 -515.54662 -515.54662 -1.0970406 -1.1699129 -1.0379055 -1.0833034 -515.54662 0 1518256 -515.54662 -515.54662 -0.0069135252 -0.006846703 -0.010340002 -0.0035538707 -515.54662 0 Loop time of 0.405741 on 1 procs for 385 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 = -515.536026013 -515.546621005 -515.546621005 Force two-norm initial, final = 1.78074 2.32772e-05 Force max component initial, final = 1.53448 8.15828e-06 Final line search alpha, max atom move = 1 8.15828e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3251 | 0.3251 | 0.3251 | 0.0 | 80.13 Neigh | 0.036195 | 0.036195 | 0.036195 | 0.0 | 8.92 Comm | 0.012511 | 0.012511 | 0.012511 | 0.0 | 3.08 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.07 Other | | 0.03154 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1518256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518256 -515.39484 -515.39484 773.24966 584.22242 -466.77714 2202.3037 -515.39484 0 1518300 -515.40703 -515.40703 24.441049 19.121789 31.892449 22.308909 -515.40703 0 1518400 -515.4075 -515.4075 -14.781174 -3.7459566 -23.459257 -17.138308 -515.4075 0 1518500 -515.4075 -515.4075 -1.4508346 -3.3483165 -1.3849339 0.38074651 -515.4075 0 1518600 -515.4075 -515.4075 -0.035496288 -0.032466632 -0.016089117 -0.057933114 -515.4075 0 1518700 -515.4075 -515.4075 1.3377587e-06 -2.6366671e-06 -3.4189703e-06 1.0068914e-05 -515.4075 0 1518792 -515.4075 -515.4075 -3.2439872e-08 -2.6401331e-08 -2.9487155e-08 -4.143113e-08 -515.4075 0 Loop time of 0.684637 on 1 procs for 536 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 = -515.394838917 -515.407501658 -515.407501658 Force two-norm initial, final = 1.93903 5.83526e-11 Force max component initial, final = 1.73716 3.26756e-11 Final line search alpha, max atom move = 1 3.26756e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59766 | 0.59766 | 0.59766 | 0.0 | 87.30 Neigh | 0.0216 | 0.0216 | 0.0216 | 0.0 | 3.15 Comm | 0.016337 | 0.016337 | 0.016337 | 0.0 | 2.39 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.08 Other | | 0.04842 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 1518792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518792 -515.23242 -515.23242 767.287 346.80388 -364.06186 2319.119 -515.23242 0 1518800 -515.24426 -515.24426 181.50709 -57.911714 431.67702 170.75596 -515.24426 0 1518900 -515.24599 -515.24599 -7.882344 -74.586379 20.776598 30.162748 -515.24599 0 1519000 -515.24602 -515.24602 -0.67538735 -2.6948741 2.0632307 -1.3945186 -515.24602 0 1519100 -515.24602 -515.24602 -0.36136107 -0.71182918 0.10933948 -0.48159352 -515.24602 0 1519188 -515.24602 -515.24602 0.02120272 0.020510822 0.02104306 0.02205428 -515.24602 0 Loop time of 0.470521 on 1 procs for 396 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 = -515.232417333 -515.246018648 -515.246018648 Force two-norm initial, final = 1.99078 6.09922e-05 Force max component initial, final = 1.82999 1.74001e-05 Final line search alpha, max atom move = 1 1.74001e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36167 | 0.36167 | 0.36167 | 0.0 | 76.87 Neigh | 0.055263 | 0.055263 | 0.055263 | 0.0 | 11.75 Comm | 0.018249 | 0.018249 | 0.018249 | 0.0 | 3.88 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.08 Other | | 0.0349 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 Neighbor list builds = 99 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 : 1519188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519188 -515.0558 -515.0558 696.68649 30.393336 -261.82891 2321.4951 -515.0558 0 1519200 -515.06842 -515.06842 -229.88543 204.87985 -530.72596 -363.81019 -515.06842 0 1519300 -515.06936 -515.06936 0.61979157 22.540045 11.48826 -32.168931 -515.06936 0 1519400 -515.06937 -515.06937 1.3783028 0.1657682 2.4973189 1.4718212 -515.06937 0 1519500 -515.06937 -515.06937 -0.049489439 -0.1637689 0.0038330294 0.011467557 -515.06937 0 1519600 -515.06937 -515.06937 -0.0033863387 0.0074475642 -0.021721829 0.0041152485 -515.06937 0 1519700 -515.06937 -515.06937 -0.00020300941 -0.0020119302 0.00016320119 0.0012397008 -515.06937 0 1519800 -515.06937 -515.06937 -1.5629716e-05 -1.6564486e-05 -5.9682037e-05 2.9357376e-05 -515.06937 0 1519900 -515.06937 -515.06937 -1.3230203e-07 1.3386708e-06 -2.3404414e-06 6.0486443e-07 -515.06937 0 1519977 -515.06937 -515.06937 1.1504647e-08 5.0338483e-09 1.5949391e-08 1.3530701e-08 -515.06937 0 Loop time of 0.910547 on 1 procs for 789 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 = -515.055795227 -515.069374988 -515.069374988 Force two-norm initial, final = 1.96979 2.47277e-11 Force max component initial, final = 1.83249 1.25939e-11 Final line search alpha, max atom move = 1 1.25939e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76102 | 0.76102 | 0.76102 | 0.0 | 83.58 Neigh | 0.050275 | 0.050275 | 0.050275 | 0.0 | 5.52 Comm | 0.025983 | 0.025983 | 0.025983 | 0.0 | 2.85 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.08 Other | | 0.07237 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 108 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 : 1519977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519977 -514.87253 -514.87253 578.17152 -345.56545 -179.57239 2259.6524 -514.87253 0 1520000 -514.88484 -514.88484 48.337308 50.545368 37.554401 56.912154 -514.88484 0 1520100 -514.88544 -514.88544 8.1756546 -3.5964575 14.260409 13.863012 -514.88544 0 1520200 -514.88544 -514.88544 0.12525006 -0.80274599 2.1151303 -0.93663409 -514.88544 0 1520300 -514.88544 -514.88544 -0.029741027 -0.36320912 0.10855957 0.16542646 -514.88544 0 1520394 -514.88544 -514.88544 -0.055730932 -0.076592161 -0.025644111 -0.064956523 -514.88544 0 Loop time of 1.00732 on 1 procs for 417 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 = -514.872528818 -514.885440284 -514.885440284 Force two-norm initial, final = 1.93434 8.30779e-05 Force max component initial, final = 1.78421 6.05071e-05 Final line search alpha, max atom move = 1 6.05071e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82456 | 0.82456 | 0.82456 | 0.0 | 81.86 Neigh | 0.059011 | 0.059011 | 0.059011 | 0.0 | 5.86 Comm | 0.015415 | 0.015415 | 0.015415 | 0.0 | 1.53 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.01 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.05 Other | | 0.1078 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 1520394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520394 -514.6913 -514.6913 470.16826 -671.34859 -114.80156 2196.6549 -514.6913 0 1520400 -514.70095 -514.70095 110.29923 265.12587 176.61614 -110.84431 -514.70095 0 1520500 -514.70344 -514.70344 12.55701 -20.666466 76.968412 -18.630916 -514.70344 0 1520600 -514.70347 -514.70347 -1.5915636 3.2534186 -6.5150919 -1.5130175 -514.70347 0 1520700 -514.70347 -514.70347 0.17922938 -0.86179745 0.37573897 1.0237466 -514.70347 0 1520800 -514.70347 -514.70347 -0.0095738246 -0.0036875025 -0.0061198582 -0.018914113 -514.70347 0 1520900 -514.70347 -514.70347 -0.00059847667 0.00086781753 -0.00060389063 -0.0020593569 -514.70347 0 1521000 -514.70347 -514.70347 -0.00035920066 -0.0003107821 -0.00079737631 3.0556443e-05 -514.70347 0 1521100 -514.70347 -514.70347 1.0072544e-05 1.0091288e-05 9.3316968e-06 1.0794647e-05 -514.70347 0 1521200 -514.70347 -514.70347 -3.6631216e-08 1.473388e-08 8.9755531e-08 -2.1438306e-07 -514.70347 0 1521300 -514.70347 -514.70347 -6.7428434e-09 -1.7631931e-09 -1.0125909e-08 -8.3394283e-09 -514.70347 0 1521313 -514.70347 -514.70347 5.3626275e-09 3.7702401e-09 7.9840791e-09 4.3335634e-09 -514.70347 0 Loop time of 1.35728 on 1 procs for 919 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 = -514.691302538 -514.70346946 -514.70346946 Force two-norm initial, final = 1.93066 1.5829e-11 Force max component initial, final = 1.73491 6.30667e-12 Final line search alpha, max atom move = 1 6.30667e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1112 | 1.1112 | 1.1112 | 0.0 | 81.87 Neigh | 0.10054 | 0.10054 | 0.10054 | 0.0 | 7.41 Comm | 0.028339 | 0.028339 | 0.028339 | 0.0 | 2.09 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.06 Other | | 0.1162 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 1521313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521313 -514.52408 -514.52408 455.57622 -771.27464 -52.006223 2190.0095 -514.52408 0 1521400 -514.53591 -514.53591 11.336994 27.337104 17.075926 -10.402047 -514.53591 0 1521500 -514.53595 -514.53595 -4.7804675 -2.939641 -0.16210378 -11.239658 -514.53595 0 1521600 -514.53595 -514.53595 -0.47710402 -3.0222601 -5.0580301 6.6489782 -514.53595 0 1521700 -514.53595 -514.53595 0.48661302 0.86168293 -2.413092 3.0112481 -514.53595 0 1521800 -514.53595 -514.53595 0.056292192 0.094434686 0.062221194 0.012220696 -514.53595 0 1521900 -514.53595 -514.53595 0.021983236 0.20156038 -0.16860478 0.032994108 -514.53595 0 1521972 -514.53595 -514.53595 0.021721211 -0.049186612 0.088270418 0.026079828 -514.53595 0 Loop time of 0.834685 on 1 procs for 659 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 = -514.524082392 -514.53595417 -514.53595417 Force two-norm initial, final = 1.9391 9.9979e-05 Force max component initial, final = 1.73008 6.9744e-05 Final line search alpha, max atom move = 1 6.9744e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7066 | 0.7066 | 0.7066 | 0.0 | 84.65 Neigh | 0.044459 | 0.044459 | 0.044459 | 0.0 | 5.33 Comm | 0.021961 | 0.021961 | 0.021961 | 0.0 | 2.63 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.07 Other | | 0.06092 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1521972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521972 -514.38388 -514.38388 489.83356 -631.84493 -12.637377 2113.983 -514.38388 0 1522000 -514.39403 -514.39403 -30.239357 20.590525 -43.448194 -67.860403 -514.39403 0 1522100 -514.39464 -514.39464 1.3145015 0.064311031 7.9494504 -4.0702569 -514.39464 0 1522200 -514.39464 -514.39464 0.23541201 1.4385388 0.97315691 -1.7054597 -514.39464 0 1522300 -514.39464 -514.39464 -0.57835566 -1.0838611 -0.199734 -0.45147183 -514.39464 0 1522400 -514.39464 -514.39464 0.095447217 0.19660672 0.088560087 0.001174839 -514.39464 0 1522466 -514.39464 -514.39464 0.0077945244 0.013503326 -0.030239398 0.040119645 -514.39464 0 Loop time of 0.612641 on 1 procs for 494 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 = -514.383883058 -514.394638864 -514.394638864 Force two-norm initial, final = 1.83885 4.99638e-05 Force max component initial, final = 1.6705 3.16992e-05 Final line search alpha, max atom move = 1 3.16992e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49279 | 0.49279 | 0.49279 | 0.0 | 80.44 Neigh | 0.044251 | 0.044251 | 0.044251 | 0.0 | 7.22 Comm | 0.017344 | 0.017344 | 0.017344 | 0.0 | 2.83 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.08 Other | | 0.05768 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1522466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522466 -514.27464 -514.27464 426.40406 -460.71617 -28.378103 1768.3065 -514.27464 0 1522500 -514.28215 -514.28215 -33.77367 -47.008004 -19.125303 -35.187704 -514.28215 0 1522600 -514.28249 -514.28249 10.235562 16.294967 6.9999419 7.4117767 -514.28249 0 1522700 -514.2825 -514.2825 -2.2088082 -4.1111929 -0.81733573 -1.697896 -514.2825 0 1522800 -514.2825 -514.2825 0.17516103 0.19577147 0.91728447 -0.58757287 -514.2825 0 1522900 -514.2825 -514.2825 0.12685415 -0.22445321 0.36944244 0.23557321 -514.2825 0 1523000 -514.2825 -514.2825 0.021576741 0.024460397 0.039621066 0.0006487587 -514.2825 0 1523100 -514.2825 -514.2825 0.055825116 0.070283026 0.0089709069 0.088221415 -514.2825 0 1523200 -514.2825 -514.2825 -0.00067539001 -0.0011055875 -0.00056676219 -0.00035382033 -514.2825 0 1523300 -514.2825 -514.2825 -0.00022039939 -0.00021125767 -0.00020099327 -0.00024894721 -514.2825 0 1523400 -514.2825 -514.2825 9.2219062e-08 3.7729332e-08 3.6897288e-08 2.0203057e-07 -514.2825 0 1523434 -514.2825 -514.2825 8.7438674e-09 8.4798175e-09 9.4793024e-09 8.2724822e-09 -514.2825 0 Loop time of 1.00733 on 1 procs for 968 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 = -514.274636711 -514.28250026 -514.28250026 Force two-norm initial, final = 1.52809 1.69737e-11 Force max component initial, final = 1.39781 7.49487e-12 Final line search alpha, max atom move = 1 7.49487e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85951 | 0.85951 | 0.85951 | 0.0 | 85.33 Neigh | 0.032035 | 0.032035 | 0.032035 | 0.0 | 3.18 Comm | 0.029039 | 0.029039 | 0.029039 | 0.0 | 2.88 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.09 Other | | 0.08561 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1523434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523434 -514.18986 -514.18986 296.71805 -327.30899 -57.03998 1274.5031 -514.18986 0 1523500 -514.19429 -514.19429 22.157425 27.995188 24.102617 14.374472 -514.19429 0 1523600 -514.19438 -514.19438 1.5459958 1.0584427 1.2176091 2.3619355 -514.19438 0 1523700 -514.19438 -514.19438 -0.90287449 -4.9784098 -0.52912661 2.798913 -514.19438 0 1523800 -514.19438 -514.19438 -0.60341164 -0.72567278 -0.59608505 -0.48847709 -514.19438 0 1523900 -514.19438 -514.19438 0.0033433738 -0.0061832245 -0.0053878614 0.021601208 -514.19438 0 1523948 -514.19438 -514.19438 0.00083928983 -0.00041509643 0.0028577538 7.5212083e-05 -514.19438 0 Loop time of 0.575812 on 1 procs for 514 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 = -514.189862477 -514.194381328 -514.194381328 Force two-norm initial, final = 1.11066 2.39015e-06 Force max component initial, final = 1.00777 2.26002e-06 Final line search alpha, max atom move = 1 2.26002e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46047 | 0.46047 | 0.46047 | 0.0 | 79.97 Neigh | 0.05 | 0.05 | 0.05 | 0.0 | 8.68 Comm | 0.018224 | 0.018224 | 0.018224 | 0.0 | 3.16 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.08 Other | | 0.04651 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 104 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 : 1523948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523948 -514.12163 -514.12163 187.64172 -192.71112 -43.9559 799.59218 -514.12163 0 1524000 -514.12379 -514.12379 13.691928 5.050037 28.134275 7.8914735 -514.12379 0 1524100 -514.12381 -514.12381 -0.096346647 -0.062775567 0.34584921 -0.57211359 -514.12381 0 1524200 -514.12381 -514.12381 -1.2604512 -0.794073 -2.2025062 -0.7847743 -514.12381 0 1524300 -514.12381 -514.12381 -0.14337013 -0.43458064 -0.042919806 0.047390058 -514.12381 0 1524400 -514.12381 -514.12381 0.028429233 0.051381562 -0.039639045 0.073545183 -514.12381 0 1524401 -514.12381 -514.12381 -0.00093612938 -0.0022423058 0.00077017732 -0.0013362596 -514.12381 0 Loop time of 0.467943 on 1 procs for 453 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 = -514.12163329 -514.123812968 -514.123812968 Force two-norm initial, final = 0.710331 1.33779e-05 Force max component initial, final = 0.632378 4.26674e-06 Final line search alpha, max atom move = 1 4.26674e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39558 | 0.39558 | 0.39558 | 0.0 | 84.54 Neigh | 0.01917 | 0.01917 | 0.01917 | 0.0 | 4.10 Comm | 0.013361 | 0.013361 | 0.013361 | 0.0 | 2.86 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.09 Other | | 0.03929 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20278 ave 20278 max 20278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20278 Ave neighs/atom = 174.81 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 : 1524401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524401 -514.06851 -514.06851 186.90664 17.720957 12.917571 530.0814 -514.06851 0 1524500 -514.06966 -514.06966 5.0338792 8.2295608 0.79462027 6.0774564 -514.06966 0 1524600 -514.06966 -514.06966 0.56494926 0.11462742 1.6825243 -0.10230391 -514.06966 0 1524700 -514.06966 -514.06966 0.16989277 0.075577691 0.22604596 0.20805465 -514.06966 0 1524800 -514.06966 -514.06966 0.012225054 0.019667251 0.006567483 0.010440427 -514.06966 0 1524900 -514.06966 -514.06966 5.1461315e-05 0.00029265707 9.6510772e-05 -0.0002347839 -514.06966 0 1524976 -514.06966 -514.06966 1.5057225e-07 1.1847594e-07 1.9168232e-07 1.415585e-07 -514.06966 0 Loop time of 0.605972 on 1 procs for 575 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 = -514.068513641 -514.069664521 -514.069664521 Force two-norm initial, final = 0.470017 2.39836e-10 Force max component initial, final = 0.419281 1.5163e-10 Final line search alpha, max atom move = 1 1.5163e-10 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5176 | 0.5176 | 0.5176 | 0.0 | 85.42 Neigh | 0.017268 | 0.017268 | 0.017268 | 0.0 | 2.85 Comm | 0.018234 | 0.018234 | 0.018234 | 0.0 | 3.01 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.09 Other | | 0.05226 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 1524976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524976 -514.03422 -514.03422 185.08753 157.5909 48.806521 348.86517 -514.03422 0 1525000 -514.03474 -514.03474 -46.504615 -75.229082 -57.988663 -6.2960991 -514.03474 0 1525100 -514.03476 -514.03476 0.662835 1.4248843 -0.21820002 0.78182076 -514.03476 0 1525200 -514.03476 -514.03476 -0.077886063 -0.040904106 -0.06791146 -0.12484262 -514.03476 0 1525300 -514.03476 -514.03476 0.003854903 0.010919006 0.0019358365 -0.0012901335 -514.03476 0 1525400 -514.03476 -514.03476 2.4304563e-06 1.7776228e-06 1.7932948e-06 3.7204513e-06 -514.03476 0 1525473 -514.03476 -514.03476 4.2992281e-08 -1.5690917e-08 4.3609757e-08 1.01058e-07 -514.03476 0 Loop time of 0.50698 on 1 procs for 497 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 = -514.034224454 -514.034757796 -514.034757796 Force two-norm initial, final = 0.337304 9.00402e-11 Force max component initial, final = 0.275977 7.99505e-11 Final line search alpha, max atom move = 1 7.99505e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43192 | 0.43192 | 0.43192 | 0.0 | 85.19 Neigh | 0.016393 | 0.016393 | 0.016393 | 0.0 | 3.23 Comm | 0.014585 | 0.014585 | 0.014585 | 0.0 | 2.88 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.08 Other | | 0.04357 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 1525473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525473 -514.02183 -514.02183 86.561911 102.38059 20.354166 136.95097 -514.02183 0 1525500 -514.02194 -514.02194 -1.4448819 -11.491664 9.0913018 -1.9342838 -514.02194 0 1525600 -514.02195 -514.02195 0.78877077 0.18400857 0.78954445 1.3927593 -514.02195 0 1525700 -514.02195 -514.02195 -0.0070231556 0.02756745 -0.022617423 -0.026019494 -514.02195 0 1525800 -514.02195 -514.02195 0.00013260777 0.00029403895 -0.00036181895 0.0004656033 -514.02195 0 1525861 -514.02195 -514.02195 -1.9705998e-05 -2.2017928e-05 -1.8583735e-05 -1.851633e-05 -514.02195 0 Loop time of 0.375086 on 1 procs for 388 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 = -514.021827743 -514.02194571 -514.02194571 Force two-norm initial, final = 0.152641 5.57224e-08 Force max component initial, final = 0.10835 1.74199e-08 Final line search alpha, max atom move = 1 1.74199e-08 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32748 | 0.32748 | 0.32748 | 0.0 | 87.31 Neigh | 0.0042317 | 0.0042317 | 0.0042317 | 0.0 | 1.13 Comm | 0.010407 | 0.010407 | 0.010407 | 0.0 | 2.77 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.10 Other | | 0.03253 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1525861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525861 -514.03212 -514.03212 -67.481587 -68.241577 -36.195719 -98.007463 -514.03212 0 1525900 -514.03222 -514.03222 6.0129069 8.8080199 4.385264 4.845437 -514.03222 0 1526000 -514.03222 -514.03222 -0.29370965 0.15534902 -0.42843164 -0.60804633 -514.03222 0 1526100 -514.03222 -514.03222 -0.10429591 0.3125868 -0.16577995 -0.45969458 -514.03222 0 1526200 -514.03222 -514.03222 -0.018382844 0.052778057 -0.023813418 -0.084113169 -514.03222 0 1526300 -514.03222 -514.03222 7.8836327e-05 2.4335162e-05 4.7275438e-06 0.00020744628 -514.03222 0 1526400 -514.03222 -514.03222 -5.5484431e-08 -2.5349316e-07 8.188599e-08 5.1538784e-09 -514.03222 0 Loop time of 0.549118 on 1 procs for 539 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 = -514.032122683 -514.032219891 -514.032219891 Force two-norm initial, final = 0.11731 2.14735e-10 Force max component initial, final = 0.0775439 2.00561e-10 Final line search alpha, max atom move = 1 2.00561e-10 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47937 | 0.47937 | 0.47937 | 0.0 | 87.30 Neigh | 0.0049844 | 0.0049844 | 0.0049844 | 0.0 | 0.91 Comm | 0.015213 | 0.015213 | 0.015213 | 0.0 | 2.77 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.10 Other | | 0.04889 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 1526400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526400 -514.06444 -514.06444 -186.50673 -164.27112 -62.655363 -332.59371 -514.06444 0 1526500 -514.06494 -514.06494 -0.81467935 2.6633154 -1.5611023 -3.5462511 -514.06494 0 1526600 -514.06494 -514.06494 -0.14379042 -0.79145982 0.55851373 -0.19842517 -514.06494 0 1526700 -514.06494 -514.06494 0.58222708 0.34434507 0.46182812 0.94050806 -514.06494 0 1526800 -514.06494 -514.06494 -0.0069281199 -0.089669205 0.12667362 -0.05778877 -514.06494 0 1526900 -514.06494 -514.06494 3.3982431e-05 -0.0002564042 0.00051240474 -0.00015405324 -514.06494 0 1527000 -514.06494 -514.06494 2.7391712e-06 4.3222462e-06 2.6602292e-06 1.2350383e-06 -514.06494 0 1527100 -514.06494 -514.06494 2.4372613e-08 4.4208653e-08 2.4783865e-08 4.1253205e-09 -514.06494 0 1527106 -514.06494 -514.06494 -1.659397e-07 -3.4563408e-08 -1.2225033e-07 -3.4100535e-07 -514.06494 0 Loop time of 0.732507 on 1 procs for 706 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 = -514.064440136 -514.064943152 -514.064943152 Force two-norm initial, final = 0.32702 2.97365e-10 Force max component initial, final = 0.263138 2.69771e-10 Final line search alpha, max atom move = 1 2.69771e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63289 | 0.63289 | 0.63289 | 0.0 | 86.40 Neigh | 0.013081 | 0.013081 | 0.013081 | 0.0 | 1.79 Comm | 0.021283 | 0.021283 | 0.021283 | 0.0 | 2.91 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.09 Other | | 0.06447 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 1527106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527106 -514.11643 -514.11643 -220.85905 -83.21156 -24.955463 -554.41012 -514.11643 0 1527200 -514.1176 -514.1176 -29.815825 -25.382177 -38.95473 -25.110569 -514.1176 0 1527300 -514.1176 -514.1176 3.1598389 6.1483211 7.0841707 -3.7529752 -514.1176 0 1527400 -514.1176 -514.1176 3.0168525 2.0756646 1.7490053 5.2258876 -514.1176 0 1527500 -514.1176 -514.1176 -0.43409726 -0.014333489 -0.71686698 -0.5710913 -514.1176 0 1527600 -514.1176 -514.1176 -0.016506894 0.028408633 0.076557143 -0.15448646 -514.1176 0 1527700 -514.1176 -514.1176 -0.049708108 0.039959364 0.051125523 -0.24020921 -514.1176 0 1527800 -514.1176 -514.1176 -0.068619193 0.010416995 0.11800916 -0.33428373 -514.1176 0 1527851 -514.1176 -514.1176 -0.0051538854 0.0021030512 -0.012125839 -0.005438868 -514.1176 0 Loop time of 0.823689 on 1 procs for 745 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 = -514.116434878 -514.11760428 -514.11760428 Force two-norm initial, final = 0.487828 1.1418e-05 Force max component initial, final = 0.43858 9.59126e-06 Final line search alpha, max atom move = 1 9.59126e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66991 | 0.66991 | 0.66991 | 0.0 | 81.33 Neigh | 0.057223 | 0.057223 | 0.057223 | 0.0 | 6.95 Comm | 0.02591 | 0.02591 | 0.02591 | 0.0 | 3.15 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.03 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.08 Other | | 0.06971 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 1527851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527851 -514.18476 -514.18476 -199.94369 129.19594 46.311959 -775.33897 -514.18476 0 1527900 -514.18678 -514.18678 11.150677 -18.38313 -18.25591 70.091072 -514.18678 0 1528000 -514.18686 -514.18686 -6.6187967 -4.8125605 -8.4916878 -6.5521417 -514.18686 0 1528100 -514.18686 -514.18686 0.65648907 1.088418 -1.4523222 2.3333714 -514.18686 0 1528200 -514.18686 -514.18686 -0.072609269 -0.076047904 0.11297555 -0.25475545 -514.18686 0 1528300 -514.18686 -514.18686 0.12851564 0.18190009 -0.091610296 0.29525714 -514.18686 0 1528400 -514.18686 -514.18686 0.0022276564 -0.0050204092 -0.00053249732 0.012235876 -514.18686 0 1528500 -514.18686 -514.18686 0.0016596444 0.00088489211 0.001485591 0.00260845 -514.18686 0 1528564 -514.18686 -514.18686 2.9083089e-05 -0.00044155834 0.0010548409 -0.00052603325 -514.18686 0 Loop time of 0.726247 on 1 procs for 713 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 = -514.18475858 -514.186860958 -514.186860958 Force two-norm initial, final = 0.675595 1.16139e-06 Force max component initial, final = 0.613263 8.34236e-07 Final line search alpha, max atom move = 1 8.34236e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60436 | 0.60436 | 0.60436 | 0.0 | 83.22 Neigh | 0.038458 | 0.038458 | 0.038458 | 0.0 | 5.30 Comm | 0.021931 | 0.021931 | 0.021931 | 0.0 | 3.02 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.09 Other | | 0.06072 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1528564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528564 -514.26868 -514.26868 -230.63211 323.68964 79.38325 -1094.9692 -514.26868 0 1528600 -514.27242 -514.27242 113.1965 62.628612 181.48135 95.479539 -514.27242 0 1528700 -514.2726 -514.2726 -5.2747573 -13.361657 -3.7253281 1.2627128 -514.2726 0 1528800 -514.27261 -514.27261 1.4226636 0.98631071 1.2615778 2.0201022 -514.27261 0 1528900 -514.27261 -514.27261 -1.4038503 -1.8042524 -0.97820749 -1.4290909 -514.27261 0 1529000 -514.27261 -514.27261 -0.14733555 -0.23148926 -0.075152216 -0.13536518 -514.27261 0 1529061 -514.27261 -514.27261 -0.015425106 -0.023908685 -0.013260763 -0.0091058696 -514.27261 0 Loop time of 0.544904 on 1 procs for 497 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 = -514.268682696 -514.272614044 -514.272614044 Force two-norm initial, final = 0.965591 2.34785e-05 Force max component initial, final = 0.865952 1.89024e-05 Final line search alpha, max atom move = 1 1.89024e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43685 | 0.43685 | 0.43685 | 0.0 | 80.17 Neigh | 0.044486 | 0.044486 | 0.044486 | 0.0 | 8.16 Comm | 0.017239 | 0.017239 | 0.017239 | 0.0 | 3.16 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.08 Other | | 0.04578 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 1529061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529061 -514.37369 -514.37369 -338.47472 461.53932 51.146556 -1528.11 -514.37369 0 1529100 -514.38039 -514.38039 -20.757078 -7.1677937 141.18655 -196.28999 -514.38039 0 1529200 -514.38082 -514.38082 -0.37826796 10.187668 7.9752445 -19.297717 -514.38082 0 1529300 -514.38084 -514.38084 -1.7082994 -5.3210491 -2.2019664 2.3981172 -514.38084 0 1529400 -514.38084 -514.38084 0.068029633 -0.2217238 0.52467119 -0.098858488 -514.38084 0 1529500 -514.38084 -514.38084 -0.04592305 0.030382716 -0.18079797 0.012646107 -514.38084 0 1529600 -514.38084 -514.38084 -1.5512431e-05 -1.069973e-06 -3.6167426e-05 -9.2998939e-06 -514.38084 0 1529653 -514.38084 -514.38084 3.3091668e-06 4.4003675e-06 7.862069e-06 -2.3349359e-06 -514.38084 0 Loop time of 0.635778 on 1 procs for 592 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 = -514.373688812 -514.380838162 -514.380838162 Force two-norm initial, final = 1.33472 2.6696e-08 Force max component initial, final = 1.20826 6.21501e-09 Final line search alpha, max atom move = 1 6.21501e-09 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51424 | 0.51424 | 0.51424 | 0.0 | 80.88 Neigh | 0.04737 | 0.04737 | 0.04737 | 0.0 | 7.45 Comm | 0.019797 | 0.019797 | 0.019797 | 0.0 | 3.11 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.08 Other | | 0.05372 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 98 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 : 1529653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529653 -514.50837 -514.50837 -452.8717 587.41555 8.4412633 -1954.4719 -514.50837 0 1529700 -514.5185 -514.5185 -147.76281 -139.14938 -187.11184 -117.0272 -514.5185 0 1529800 -514.51904 -514.51904 0.70198412 15.796126 35.459538 -49.149712 -514.51904 0 1529900 -514.5191 -514.5191 8.9160933 5.2209206 4.7045139 16.822846 -514.5191 0 1530000 -514.51911 -514.51911 -8.775109 -13.978091 -13.399406 1.0521705 -514.51911 0 1530100 -514.51911 -514.51911 1.1604885 1.5118125 0.83596748 1.1336856 -514.51911 0 1530200 -514.51911 -514.51911 1.2602731 0.76254211 1.4151599 1.6031172 -514.51911 0 1530300 -514.51911 -514.51911 0.48323142 -0.20190798 0.83158122 0.82002103 -514.51911 0 1530400 -514.51911 -514.51911 -0.052349212 -0.22281533 0.061518918 0.0042487741 -514.51911 0 1530500 -514.51911 -514.51911 -0.13083604 -0.10683828 -0.22828471 -0.057385135 -514.51911 0 1530600 -514.51911 -514.51911 -0.0028790911 -0.0038054946 -0.0026725612 -0.0021592174 -514.51911 0 1530700 -514.51911 -514.51911 -0.00048844352 -0.0015385331 0.00050365952 -0.00043045699 -514.51911 0 1530800 -514.51911 -514.51911 -3.0373937e-07 -7.4767956e-07 -4.8842983e-07 3.2489127e-07 -514.51911 0 1530866 -514.51911 -514.51911 1.0482857e-08 5.2586666e-10 1.5569593e-08 1.535311e-08 -514.51911 0 Loop time of 1.32701 on 1 procs for 1213 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 = -514.508367246 -514.519114818 -514.519114818 Force two-norm initial, final = 1.69531 2.33742e-11 Force max component initial, final = 1.54492 1.23035e-11 Final line search alpha, max atom move = 1 1.23035e-11 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0368 | 1.0368 | 1.0368 | 0.0 | 78.13 Neigh | 0.13881 | 0.13881 | 0.13881 | 0.0 | 10.46 Comm | 0.043194 | 0.043194 | 0.043194 | 0.0 | 3.25 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.02 Modify | 0.0012696 | 0.0012696 | 0.0012696 | 0.0 | 0.10 Other | | 0.1067 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 286 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530866 -514.67592 -514.67592 -488.80412 679.4868 34.841856 -2180.741 -514.67592 0 1530900 -514.68784 -514.68784 19.07135 19.843568 56.558841 -19.188359 -514.68784 0 1531000 -514.68858 -514.68858 13.141269 31.838072 14.068962 -6.4832256 -514.68858 0 1531100 -514.68859 -514.68859 -1.0615756 1.1914019 4.3196119 -8.6957407 -514.68859 0 1531200 -514.68859 -514.68859 -3.7448899 -5.1221267 -6.5857722 0.47322928 -514.68859 0 1531300 -514.68859 -514.68859 -0.082076936 -0.48448681 0.46664942 -0.22839342 -514.68859 0 1531400 -514.68859 -514.68859 -0.11608022 -0.094325386 -0.11874942 -0.13516584 -514.68859 0 1531500 -514.68859 -514.68859 -0.0010349882 -0.00034464605 -0.0019807796 -0.00077953901 -514.68859 0 1531600 -514.68859 -514.68859 1.9953139e-07 -1.3948771e-05 2.4661037e-05 -1.0113672e-05 -514.68859 0 1531672 -514.68859 -514.68859 4.3426547e-08 8.242997e-08 1.3321492e-08 3.4528179e-08 -514.68859 0 Loop time of 0.839799 on 1 procs for 806 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 = -514.675918042 -514.688591455 -514.688591455 Force two-norm initial, final = 1.89439 9.55152e-11 Force max component initial, final = 1.72311 6.50881e-11 Final line search alpha, max atom move = 1 6.50881e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68714 | 0.68714 | 0.68714 | 0.0 | 81.82 Neigh | 0.054692 | 0.054692 | 0.054692 | 0.0 | 6.51 Comm | 0.02602 | 0.02602 | 0.02602 | 0.0 | 3.10 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.08 Other | | 0.07105 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 Neighbor list builds = 116 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 : 1531672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531672 -514.86806 -514.86806 -504.75258 615.66735 108.75401 -2238.6791 -514.86806 0 1531700 -514.88049 -514.88049 -11.233765 -33.19907 -46.704439 46.202215 -514.88049 0 1531800 -514.88131 -514.88131 37.362179 23.855212 33.243915 54.98741 -514.88131 0 1531900 -514.88133 -514.88133 -0.20827411 -0.27908513 -0.15315972 -0.19257746 -514.88133 0 1532000 -514.88133 -514.88133 -0.17780142 -0.27852744 0.11169191 -0.36656871 -514.88133 0 1532100 -514.88133 -514.88133 0.00021388302 0.016716865 -0.00023293496 -0.015842281 -514.88133 0 1532175 -514.88133 -514.88133 -0.00072334291 0.00043353792 0.00089082933 -0.003494396 -514.88133 0 Loop time of 0.569215 on 1 procs for 503 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 = -514.868064745 -514.881330775 -514.881330775 Force two-norm initial, final = 1.93341 5.00641e-06 Force max component initial, final = 1.76823 2.76073e-06 Final line search alpha, max atom move = 1 2.76073e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44621 | 0.44621 | 0.44621 | 0.0 | 78.39 Neigh | 0.057006 | 0.057006 | 0.057006 | 0.0 | 10.01 Comm | 0.018552 | 0.018552 | 0.018552 | 0.0 | 3.26 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.09 Other | | 0.04684 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 Neighbor list builds = 118 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 : 1532175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532175 -515.07248 -515.07248 -543.85134 385.44723 206.48405 -2223.4853 -515.07248 0 1532200 -515.08513 -515.08513 -46.147234 -64.212128 -37.006289 -37.223285 -515.08513 0 1532300 -515.08595 -515.08595 4.3380541 3.4673912 3.54564 6.0011311 -515.08595 0 1532400 -515.08596 -515.08596 -3.5238991 -7.5321171 1.522383 -4.5619631 -515.08596 0 1532500 -515.08596 -515.08596 0.029359559 0.028245569 0.054524482 0.005308626 -515.08596 0 1532600 -515.08596 -515.08596 -0.016632019 -0.011879464 -0.020330902 -0.017685692 -515.08596 0 1532700 -515.08596 -515.08596 -3.8341919e-05 4.6071492e-05 -7.0214902e-05 -9.0882346e-05 -515.08596 0 1532800 -515.08596 -515.08596 -5.4763626e-08 -1.5330897e-07 -4.1546029e-08 3.0564126e-08 -515.08596 0 1532829 -515.08596 -515.08596 -5.6681382e-09 -1.6981664e-09 1.54532e-09 -1.6851568e-08 -515.08596 0 Loop time of 0.685891 on 1 procs for 654 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 = -515.072484262 -515.085957768 -515.085957768 Force two-norm initial, final = 1.89652 2.46388e-11 Force max component initial, final = 1.75567 1.33092e-11 Final line search alpha, max atom move = 1 1.33092e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5705 | 0.5705 | 0.5705 | 0.0 | 83.18 Neigh | 0.034548 | 0.034548 | 0.034548 | 0.0 | 5.04 Comm | 0.020921 | 0.020921 | 0.020921 | 0.0 | 3.05 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.03 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.09 Other | | 0.0591 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1532829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532829 -515.27775 -515.27775 -566.44819 109.2786 316.07399 -2124.6972 -515.27775 0 1532900 -515.29067 -515.29067 6.1947059 -40.478505 46.321634 12.740988 -515.29067 0 1533000 -515.29084 -515.29084 -0.5391733 -2.9608549 2.9479224 -1.6045874 -515.29084 0 1533100 -515.29084 -515.29084 -0.86300143 -1.8120311 -0.31099464 -0.46597853 -515.29084 0 1533200 -515.29084 -515.29084 -1.2946078 -2.6559019 1.5859934 -2.813915 -515.29084 0 1533300 -515.29084 -515.29084 -0.22466945 -0.12634211 -0.28525856 -0.26240769 -515.29084 0 1533400 -515.29084 -515.29084 -0.097216882 -0.13964312 -0.081119809 -0.070887717 -515.29084 0 1533500 -515.29084 -515.29084 -0.12241343 -0.1280002 -0.12317494 -0.11606513 -515.29084 0 1533600 -515.29084 -515.29084 -0.00098866421 -0.0084818335 0.0032048153 0.0023110255 -515.29084 0 1533700 -515.29084 -515.29084 0.00033785079 0.00039369968 0.00032929596 0.00029055673 -515.29084 0 1533800 -515.29084 -515.29084 -4.7811268e-06 3.0914167e-06 -6.2949849e-06 -1.1139812e-05 -515.29084 0 1533827 -515.29084 -515.29084 -1.3578706e-06 -2.8167761e-07 -1.3425326e-06 -2.4494015e-06 -515.29084 0 Loop time of 1.11096 on 1 procs for 998 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 = -515.277752362 -515.290840282 -515.290840282 Force two-norm initial, final = 1.81167 2.36619e-09 Force max component initial, final = 1.67718 1.93391e-09 Final line search alpha, max atom move = 1 1.93391e-09 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94264 | 0.94264 | 0.94264 | 0.0 | 84.85 Neigh | 0.043523 | 0.043523 | 0.043523 | 0.0 | 3.92 Comm | 0.031268 | 0.031268 | 0.031268 | 0.0 | 2.81 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.09 Other | | 0.09232 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 1533827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533827 -515.47227 -515.47227 -546.02064 -112.48053 432.73884 -1958.3202 -515.47227 0 1533900 -515.48407 -515.48407 -39.87718 -30.555701 -9.9550379 -79.120802 -515.48407 0 1534000 -515.4842 -515.4842 4.65324 4.1485018 4.8888933 4.922325 -515.4842 0 1534100 -515.4842 -515.4842 0.33204745 0.24954284 0.35216358 0.39443593 -515.4842 0 1534200 -515.4842 -515.4842 -0.012549883 -0.072332302 -0.039507301 0.074189954 -515.4842 0 1534300 -515.4842 -515.4842 -0.00026962187 0.00064425136 -0.0016234596 0.00017034264 -515.4842 0 1534400 -515.4842 -515.4842 -0.00010236905 1.9323306e-05 -0.00015089052 -0.00017553995 -515.4842 0 1534500 -515.4842 -515.4842 -1.6271372e-05 -7.8588869e-07 -2.0204932e-05 -2.7823294e-05 -515.4842 0 1534509 -515.4842 -515.4842 -8.9563185e-07 -2.1072775e-06 1.819163e-06 -2.3987811e-06 -515.4842 0 Loop time of 0.902961 on 1 procs for 682 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.472271735 -515.484202324 -515.484202324 Force two-norm initial, final = 1.6968 3.06009e-09 Force max component initial, final = 1.54543 1.89343e-09 Final line search alpha, max atom move = 1 1.89343e-09 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69103 | 0.69103 | 0.69103 | 0.0 | 76.53 Neigh | 0.1288 | 0.1288 | 0.1288 | 0.0 | 14.26 Comm | 0.02363 | 0.02363 | 0.02363 | 0.0 | 2.62 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.07 Other | | 0.05876 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 142 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 : 1534509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534509 -515.64427 -515.64427 -463.89183 -257.87886 537.44559 -1671.2422 -515.64427 0 1534600 -515.65389 -515.65389 64.165142 87.879262 92.839305 11.77686 -515.65389 0 1534700 -515.65399 -515.65399 16.056451 24.11801 25.064882 -1.0135395 -515.65399 0 1534800 -515.65402 -515.65402 12.083942 18.838623 19.323169 -1.9099655 -515.65402 0 1534900 -515.65403 -515.65403 3.9914685 3.4451793 4.6891175 3.8401087 -515.65403 0 1535000 -515.65403 -515.65403 -0.39689738 -0.61378848 -0.032904189 -0.54399948 -515.65403 0 1535100 -515.65403 -515.65403 -0.00079232846 -0.0010127534 -0.0012780989 -8.6133126e-05 -515.65403 0 1535200 -515.65403 -515.65403 -7.8555475e-06 -4.5454978e-05 -6.5293228e-06 2.8417658e-05 -515.65403 0 1535300 -515.65403 -515.65403 -3.0614278e-08 -3.5903909e-08 -2.3678356e-08 -3.2260569e-08 -515.65403 0 1535370 -515.65403 -515.65403 -7.6795973e-09 1.3605304e-08 -1.3483457e-08 -2.3160638e-08 -515.65403 0 Loop time of 1.205 on 1 procs for 861 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 = -515.644274758 -515.654026819 -515.654026819 Force two-norm initial, final = 1.50207 2.77257e-11 Force max component initial, final = 1.31857 1.8277e-11 Final line search alpha, max atom move = 1 1.8277e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81466 | 0.81466 | 0.81466 | 0.0 | 67.61 Neigh | 0.25585 | 0.25585 | 0.25585 | 0.0 | 21.23 Comm | 0.043232 | 0.043232 | 0.043232 | 0.0 | 3.59 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.07 Other | | 0.09023 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 Neighbor list builds = 552 Dangerous builds = 505 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535370 -515.78059 -515.78059 -353.83214 -359.16152 603.64515 -1305.98 -515.78059 0 1535400 -515.78732 -515.78732 18.571721 -78.728191 103.19407 31.249283 -515.78732 0 1535500 -515.78756 -515.78756 9.4640047 6.8804313 0.47779864 21.033784 -515.78756 0 1535600 -515.78757 -515.78757 1.5738833 -0.28081701 -1.1309163 6.1333832 -515.78757 0 1535700 -515.78757 -515.78757 -0.84001589 0.64333213 0.15155052 -3.3149303 -515.78757 0 1535800 -515.78757 -515.78757 -0.08258185 -0.45996538 -0.40896999 0.62118982 -515.78757 0 1535900 -515.78757 -515.78757 -0.00064740638 0.019122555 -0.27947822 0.25841344 -515.78757 0 1536000 -515.78757 -515.78757 -0.0013303349 -0.02271369 -0.036232537 0.054955223 -515.78757 0 1536100 -515.78757 -515.78757 -7.407396e-06 -2.202235e-05 8.9234674e-07 -1.0921847e-06 -515.78757 0 1536200 -515.78757 -515.78757 5.4372635e-08 -3.4600325e-08 6.2039778e-08 1.3567845e-07 -515.78757 0 1536300 -515.78757 -515.78757 -9.4056288e-08 -1.889448e-08 -1.3009982e-07 -1.3317457e-07 -515.78757 0 1536310 -515.78757 -515.78757 2.3644711e-08 2.1838284e-08 3.2638718e-08 1.645713e-08 -515.78757 0 Loop time of 0.96667 on 1 procs for 940 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 = -515.780593883 -515.787570227 -515.787570227 Force two-norm initial, final = 1.25416 4.25729e-11 Force max component initial, final = 1.03019 2.57359e-11 Final line search alpha, max atom move = 1 2.57359e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82405 | 0.82405 | 0.82405 | 0.0 | 85.25 Neigh | 0.029716 | 0.029716 | 0.029716 | 0.0 | 3.07 Comm | 0.027972 | 0.027972 | 0.027972 | 0.0 | 2.89 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.09 Other | | 0.08387 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 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 : 1536310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536310 -515.87 -515.87 -202.93782 -386.59152 636.80672 -859.02867 -515.87 0 1536400 -515.87367 -515.87367 -24.059888 -2.540308 -24.538841 -45.100515 -515.87367 0 1536500 -515.87371 -515.87371 -12.833191 -2.2855788 -3.2378495 -32.976144 -515.87371 0 1536600 -515.87372 -515.87372 -5.0518577 -1.6862193 -1.3517672 -12.117586 -515.87372 0 1536700 -515.87372 -515.87372 0.16391621 4.0096219 -1.8028102 -1.7150632 -515.87372 0 1536800 -515.87373 -515.87373 -0.15393366 -0.086140275 1.034078 -1.4097387 -515.87373 0 1536900 -515.87373 -515.87373 -0.47027011 -0.56165626 -0.90221783 0.053063752 -515.87373 0 1537000 -515.87373 -515.87373 0.049652762 -0.81921595 0.38730392 0.58087032 -515.87373 0 1537100 -515.87373 -515.87373 0.1062655 0.11265103 0.064558044 0.14158743 -515.87373 0 1537118 -515.87373 -515.87373 0.0087236443 0.01324517 0.015181923 -0.0022561602 -515.87373 0 Loop time of 1.07469 on 1 procs for 808 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 = -515.869999482 -515.873725443 -515.873725443 Force two-norm initial, final = 0.953605 2.54314e-05 Force max component initial, final = 0.677532 1.19698e-05 Final line search alpha, max atom move = 1 1.19698e-05 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.783 | 0.783 | 0.783 | 0.0 | 72.86 Neigh | 0.18325 | 0.18325 | 0.18325 | 0.0 | 17.05 Comm | 0.035705 | 0.035705 | 0.035705 | 0.0 | 3.32 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.07 Other | | 0.07185 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 Neighbor list builds = 388 Dangerous builds = 341 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537118 -515.90685 -515.90685 6.5585838 -413.26784 668.16417 -235.22058 -515.90685 0 1537200 -515.9079 -515.9079 6.6759313 10.201106 15.373154 -5.5464657 -515.9079 0 1537300 -515.9079 -515.9079 4.4605258 3.9009531 6.7305794 2.750045 -515.9079 0 1537400 -515.9079 -515.9079 -0.15619708 0.784372 0.10058945 -1.3535527 -515.9079 0 1537500 -515.9079 -515.9079 0.12270916 -0.4373185 0.30824148 0.49720451 -515.9079 0 1537572 -515.9079 -515.9079 0.055126363 0.065393329 0.044352956 0.055632804 -515.9079 0 Loop time of 0.774994 on 1 procs for 454 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 = -515.906846866 -515.907904222 -515.907904222 Force two-norm initial, final = 0.66885 9.31575e-05 Force max component initial, final = 0.526956 5.15851e-05 Final line search alpha, max atom move = 1 5.15851e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62669 | 0.62669 | 0.62669 | 0.0 | 80.86 Neigh | 0.063498 | 0.063498 | 0.063498 | 0.0 | 8.19 Comm | 0.033855 | 0.033855 | 0.033855 | 0.0 | 4.37 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.06 Other | | 0.05036 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 Neighbor list builds = 69 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 : 1537572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537572 -515.89669 -515.89669 72.402329 -643.47583 652.40152 208.28129 -515.89669 0 1537600 -515.8971 -515.8971 -1.8399476 -4.2407061 -5.086722 3.8075853 -515.8971 0 1537700 -515.89711 -515.89711 -1.0021767 4.1569634 -1.533818 -5.6296755 -515.89711 0 1537800 -515.89711 -515.89711 -2.9675546 -3.0919311 -4.7888109 -1.0219218 -515.89711 0 1537900 -515.89711 -515.89711 0.64275944 0.76857164 0.29663376 0.86307291 -515.89711 0 1538000 -515.89711 -515.89711 -0.0010856679 -0.004955386 -0.0080367089 0.0097350913 -515.89711 0 1538100 -515.89711 -515.89711 -0.00010504329 0.00031969325 -0.00031488491 -0.00031993819 -515.89711 0 1538152 -515.89711 -515.89711 -0.00048913824 -0.00071693796 6.2290969e-05 -0.00081276774 -515.89711 0 Loop time of 0.679715 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 = -515.896691681 -515.897110934 -515.897110934 Force two-norm initial, final = 0.746606 8.63121e-07 Force max component initial, final = 0.514532 6.40994e-07 Final line search alpha, max atom move = 1 6.40994e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58319 | 0.58319 | 0.58319 | 0.0 | 85.80 Neigh | 0.012541 | 0.012541 | 0.012541 | 0.0 | 1.85 Comm | 0.019769 | 0.019769 | 0.019769 | 0.0 | 2.91 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.10 Other | | 0.06343 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20138 ave 20138 max 20138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20138 Ave neighs/atom = 173.603 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 : 1538152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538152 -515.85316 -515.85316 -40.009814 -964.84358 574.07021 270.74393 -515.85316 0 1538200 -515.85403 -515.85403 1.1919845 24.658078 -15.784106 -5.2980184 -515.85403 0 1538300 -515.85404 -515.85404 -0.46795526 -0.55803532 -0.36992761 -0.47590286 -515.85404 0 1538400 -515.85404 -515.85404 -0.27382912 0.20922391 -0.13165189 -0.89905937 -515.85404 0 1538500 -515.85404 -515.85404 -0.07172245 -0.036113184 -0.17877108 -0.00028308431 -515.85404 0 1538600 -515.85404 -515.85404 0.0029245481 0.011013478 0.0068522806 -0.0090921147 -515.85404 0 1538621 -515.85404 -515.85404 -0.0015985095 0.00051526828 -0.0096434671 0.0043326703 -515.85404 0 Loop time of 0.901898 on 1 procs for 469 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 = -515.85315572 -515.854043785 -515.854043785 Force two-norm initial, final = 0.922881 8.36838e-06 Force max component initial, final = 0.760968 7.60309e-06 Final line search alpha, max atom move = 1 7.60309e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78283 | 0.78283 | 0.78283 | 0.0 | 86.80 Neigh | 0.037594 | 0.037594 | 0.037594 | 0.0 | 4.17 Comm | 0.016824 | 0.016824 | 0.016824 | 0.0 | 1.87 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.06 Other | | 0.06402 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 1538621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538621 -515.78741 -515.78741 -65.337524 -1000.3327 520.59224 283.72788 -515.78741 0 1538700 -515.78848 -515.78848 20.652454 5.4344482 27.231204 29.291709 -515.78848 0 1538800 -515.78848 -515.78848 -0.16859717 -0.075807118 0.43087414 -0.86085852 -515.78848 0 1538892 -515.78848 -515.78848 -0.013014147 -0.061960967 0.033448086 -0.010529559 -515.78848 0 Loop time of 0.315417 on 1 procs for 271 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 = -515.787414489 -515.78847876 -515.78847876 Force two-norm initial, final = 0.934538 5.69175e-05 Force max component initial, final = 0.788922 4.88838e-05 Final line search alpha, max atom move = 1 4.88838e-05 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26362 | 0.26362 | 0.26362 | 0.0 | 83.58 Neigh | 0.014757 | 0.014757 | 0.014757 | 0.0 | 4.68 Comm | 0.0093145 | 0.0093145 | 0.0093145 | 0.0 | 2.95 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.09 Other | | 0.02741 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 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 : 1538892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538892 -515.70705 -515.70705 67.1826 -681.33565 489.61906 393.26439 -515.70705 0 1538900 -515.70824 -515.70824 41.700763 -114.19609 244.90487 -5.6064863 -515.70824 0 1539000 -515.70835 -515.70835 4.3965422 5.5949395 5.5985268 1.9961601 -515.70835 0 1539100 -515.70835 -515.70835 -0.081392056 -0.076852905 -0.084855232 -0.082468031 -515.70835 0 1539200 -515.70835 -515.70835 0.004568379 -0.00042585026 0.01042405 0.0037069376 -515.70835 0 1539300 -515.70835 -515.70835 -1.0376767e-05 -1.6500293e-05 -3.4831763e-06 -1.1146832e-05 -515.70835 0 1539400 -515.70835 -515.70835 -1.8408771e-08 -2.3212849e-08 2.9729819e-08 -6.1743284e-08 -515.70835 0 1539402 -515.70835 -515.70835 8.1272274e-08 1.6305059e-07 3.7242851e-08 4.3523378e-08 -515.70835 0 Loop time of 0.584993 on 1 procs for 510 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 = -515.707045074 -515.708350381 -515.708350381 Force two-norm initial, final = 0.76063 1.40681e-10 Force max component initial, final = 0.537308 1.28621e-10 Final line search alpha, max atom move = 1 1.28621e-10 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49497 | 0.49497 | 0.49497 | 0.0 | 84.61 Neigh | 0.020096 | 0.020096 | 0.020096 | 0.0 | 3.44 Comm | 0.016975 | 0.016975 | 0.016975 | 0.0 | 2.90 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.03 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.09 Other | | 0.05227 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20330 ave 20330 max 20330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20330 Ave neighs/atom = 175.259 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 : 1539402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539402 -515.62008 -515.62008 276.06535 -216.48349 453.93111 590.74844 -515.62008 0 1539500 -515.62171 -515.62171 -5.8105073 -6.9173326 -12.627708 2.1135186 -515.62171 0 1539600 -515.62171 -515.62171 5.7692667 6.4594699 5.9727349 4.8755954 -515.62171 0 1539700 -515.62172 -515.62172 -5.3212711 -6.8097423 -5.9646138 -3.1894573 -515.62172 0 1539800 -515.62172 -515.62172 -0.76994493 -1.1965571 -1.1179896 0.0047118956 -515.62172 0 1539900 -515.62172 -515.62172 -0.048275824 -0.0052257547 -0.099342849 -0.040258868 -515.62172 0 1540000 -515.62172 -515.62172 -0.020122023 -0.027389287 -0.0094098079 -0.023566973 -515.62172 0 1540100 -515.62172 -515.62172 0.0035351148 -0.002757411 0.018513117 -0.0051503619 -515.62172 0 1540200 -515.62172 -515.62172 -1.7298801e-06 -2.1925662e-05 1.0572965e-05 6.1630563e-06 -515.62172 0 1540278 -515.62172 -515.62172 5.8875811e-08 5.851659e-08 8.3815529e-08 3.4295314e-08 -515.62172 0 Loop time of 1.02699 on 1 procs for 876 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 = -515.620075624 -515.621716534 -515.621716534 Force two-norm initial, final = 0.654727 1.17789e-10 Force max component initial, final = 0.465871 6.6098e-11 Final line search alpha, max atom move = 1 6.6098e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86791 | 0.86791 | 0.86791 | 0.0 | 84.51 Neigh | 0.038293 | 0.038293 | 0.038293 | 0.0 | 3.73 Comm | 0.029706 | 0.029706 | 0.029706 | 0.0 | 2.89 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.09 Other | | 0.09 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20330 ave 20330 max 20330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20330 Ave neighs/atom = 175.259 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 : 1540278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540278 -515.65812 -515.65812 -283.65887 -7.0840959 -132.95255 -710.93997 -515.65812 0 1540300 -515.6594 -515.6594 11.973155 10.232528 11.037765 14.64917 -515.6594 0 1540400 -515.65948 -515.65948 -0.76877358 -2.8014682 -8.3152742 8.8104216 -515.65948 0 1540500 -515.65948 -515.65948 -0.35405093 0.27798507 -0.52151092 -0.81862695 -515.65948 0 1540600 -515.65948 -515.65948 -0.023505427 -0.066818083 -0.053785506 0.050087309 -515.65948 0 1540700 -515.65948 -515.65948 0.0047639379 0.0095675361 -0.0018914478 0.0066157254 -515.65948 0 1540716 -515.65948 -515.65948 0.0049790717 0.0061881518 0.005032418 0.0037166454 -515.65948 0 Loop time of 0.517694 on 1 procs for 438 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 = -515.658124445 -515.659477512 -515.659477512 Force two-norm initial, final = 0.603857 6.95349e-06 Force max component initial, final = 0.560718 4.88007e-06 Final line search alpha, max atom move = 1 4.88007e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43166 | 0.43166 | 0.43166 | 0.0 | 83.38 Neigh | 0.024285 | 0.024285 | 0.024285 | 0.0 | 4.69 Comm | 0.015475 | 0.015475 | 0.015475 | 0.0 | 2.99 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.08 Other | | 0.0457 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20322 ave 20322 max 20322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20322 Ave neighs/atom = 175.19 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 : 1540716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540716 -515.5736 -515.5736 429.07805 141.29868 381.29751 764.63797 -515.5736 0 1540800 -515.57528 -515.57528 -1.0234134 -2.9576671 -4.2157842 4.1032109 -515.57528 0 1540900 -515.57529 -515.57529 1.9159763 3.904962 -3.7669213 5.609888 -515.57529 0 1541000 -515.5753 -515.5753 0.38816971 0.15089205 0.76612341 0.24749369 -515.5753 0 1541100 -515.5753 -515.5753 0.0094806421 -0.099469447 -0.012815129 0.1407265 -515.5753 0 1541200 -515.5753 -515.5753 1.3727091e-05 1.7578888e-05 4.6145804e-06 1.8987804e-05 -515.5753 0 1541300 -515.5753 -515.5753 2.9624838e-07 8.1170527e-07 -5.7812029e-08 1.3485191e-07 -515.5753 0 1541394 -515.5753 -515.5753 -6.5758721e-09 -1.5428379e-08 5.5199454e-09 -9.8191826e-09 -515.5753 0 Loop time of 0.767042 on 1 procs for 678 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 = -515.573601472 -515.5752953 -515.5752953 Force two-norm initial, final = 0.720844 1.78089e-11 Force max component initial, final = 0.603002 1.21687e-11 Final line search alpha, max atom move = 1 1.21687e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65446 | 0.65446 | 0.65446 | 0.0 | 85.32 Neigh | 0.022247 | 0.022247 | 0.022247 | 0.0 | 2.90 Comm | 0.022085 | 0.022085 | 0.022085 | 0.0 | 2.88 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.09 Other | | 0.06745 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20322 ave 20322 max 20322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20322 Ave neighs/atom = 175.19 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 : 1541394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541394 -515.50411 -515.50411 415.86089 239.94061 266.27738 741.3647 -515.50411 0 1541400 -515.50496 -515.50496 10.159866 -6.7097456 6.6770952 30.512248 -515.50496 0 1541500 -515.50529 -515.50529 0.76245139 12.142708 -29.005829 19.150475 -515.50529 0 1541600 -515.50529 -515.50529 -0.79562287 -0.73095082 -1.0676345 -0.58828334 -515.50529 0 1541700 -515.5053 -515.5053 -1.2129936 -2.0088039 -0.44217731 -1.1879995 -515.5053 0 1541800 -515.5053 -515.5053 -0.026639556 -0.016798007 -0.18973725 0.12661659 -515.5053 0 1541900 -515.5053 -515.5053 0.045397179 0.076838334 0.053200663 0.0061525399 -515.5053 0 1542000 -515.5053 -515.5053 -0.026632538 -0.10268783 -0.034739101 0.057529315 -515.5053 0 1542100 -515.5053 -515.5053 -0.048260908 -0.056182616 -0.032716198 -0.055883909 -515.5053 0 1542200 -515.5053 -515.5053 1.0269327e-05 2.566784e-05 -5.3413825e-06 1.0481525e-05 -515.5053 0 1542300 -515.5053 -515.5053 -3.6346954e-08 -3.1380413e-08 -3.7694169e-08 -3.996628e-08 -515.5053 0 1542349 -515.5053 -515.5053 7.801278e-09 -8.1818997e-09 1.5591605e-08 1.5994129e-08 -515.5053 0 Loop time of 1.17921 on 1 procs for 955 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 = -515.50410862 -515.505295247 -515.505295247 Force two-norm initial, final = 0.673104 2.26591e-11 Force max component initial, final = 0.584758 1.26162e-11 Final line search alpha, max atom move = 1 1.26162e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0246 | 1.0246 | 1.0246 | 0.0 | 86.89 Neigh | 0.023743 | 0.023743 | 0.023743 | 0.0 | 2.01 Comm | 0.031012 | 0.031012 | 0.031012 | 0.0 | 2.63 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.08 Other | | 0.09859 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20310 ave 20310 max 20310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20310 Ave neighs/atom = 175.086 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 : 1542349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542349 -515.46 -515.46 280.25064 166.98887 118.48303 555.28001 -515.46 0 1542400 -515.46048 -515.46048 16.797147 27.156229 10.288795 12.946417 -515.46048 0 1542500 -515.4605 -515.4605 -0.033348392 -0.09387421 -0.1187246 0.11255363 -515.4605 0 1542600 -515.4605 -515.4605 -0.0099708605 -0.021444949 -0.023517331 0.015049698 -515.4605 0 1542700 -515.4605 -515.4605 -0.00023995211 9.6826949e-05 -0.00026703812 -0.00054964517 -515.4605 0 1542740 -515.4605 -515.4605 -1.0910599e-07 1.1338834e-06 -2.7219108e-07 -1.1890103e-06 -515.4605 0 Loop time of 0.445482 on 1 procs for 391 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 = -515.459998229 -515.460497396 -515.460497396 Force two-norm initial, final = 0.477069 1.50066e-08 Force max component initial, final = 0.438071 3.60095e-09 Final line search alpha, max atom move = 1 3.60095e-09 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37343 | 0.37343 | 0.37343 | 0.0 | 83.83 Neigh | 0.018649 | 0.018649 | 0.018649 | 0.0 | 4.19 Comm | 0.013195 | 0.013195 | 0.013195 | 0.0 | 2.96 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.09 Other | | 0.03971 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 31 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 : 1542740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542740 -515.44665 -515.44665 154.67669 140.4916 -41.886235 365.42471 -515.44665 0 1542800 -515.44683 -515.44683 -3.9809472 -14.160803 -1.2566635 3.4746247 -515.44683 0 1542900 -515.44684 -515.44684 2.1528777 2.3553883 1.8774942 2.2257506 -515.44684 0 1543000 -515.44684 -515.44684 -0.089195007 -0.16856832 -0.046355755 -0.052660945 -515.44684 0 1543100 -515.44684 -515.44684 0.00043772893 0.00037074923 0.00043192823 0.00051050934 -515.44684 0 1543166 -515.44684 -515.44684 3.8434306e-08 -2.6675272e-06 -3.3940286e-06 6.1768587e-06 -515.44684 0 Loop time of 0.502723 on 1 procs for 426 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 = -515.446654307 -515.446835368 -515.446835368 Force two-norm initial, final = 0.313865 6.46506e-09 Force max component initial, final = 0.288331 4.87365e-09 Final line search alpha, max atom move = 1 4.87365e-09 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43163 | 0.43163 | 0.43163 | 0.0 | 85.86 Neigh | 0.012758 | 0.012758 | 0.012758 | 0.0 | 2.54 Comm | 0.01396 | 0.01396 | 0.01396 | 0.0 | 2.78 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.09 Other | | 0.04383 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1543166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543166 -515.46368 -515.46368 -19.411464 46.020967 -200.57772 96.32236 -515.46368 0 1543200 -515.4639 -515.4639 6.4496361 18.904369 6.172506 -5.7279671 -515.4639 0 1543300 -515.46392 -515.46392 12.491242 29.678828 6.8936253 0.90127334 -515.46392 0 1543400 -515.46392 -515.46392 -3.1439712 -2.4150044 -2.7507484 -4.266161 -515.46392 0 1543500 -515.46392 -515.46392 0.17843473 0.56375395 0.14066506 -0.16911481 -515.46392 0 1543600 -515.46392 -515.46392 -0.0052159466 -0.014666697 0.00080550571 -0.0017866484 -515.46392 0 1543673 -515.46392 -515.46392 0.0001606902 0.0002356541 6.977955e-05 0.00017663695 -515.46392 0 Loop time of 0.584589 on 1 procs for 507 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 = -515.463682226 -515.463924842 -515.463924842 Force two-norm initial, final = 0.194211 2.43427e-07 Force max component initial, final = 0.158275 1.85946e-07 Final line search alpha, max atom move = 1 1.85946e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50226 | 0.50226 | 0.50226 | 0.0 | 85.92 Neigh | 0.01539 | 0.01539 | 0.01539 | 0.0 | 2.63 Comm | 0.016214 | 0.016214 | 0.016214 | 0.0 | 2.77 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.09 Other | | 0.05008 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 1543673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543673 -515.50448 -515.50448 -296.25686 -223.93091 -338.25068 -326.589 -515.50448 0 1543700 -515.50523 -515.50523 -31.15614 -62.889717 -51.757879 21.179175 -515.50523 0 1543800 -515.50531 -515.50531 2.170676 6.3266837 1.2221003 -1.0367559 -515.50531 0 1543900 -515.50532 -515.50532 -0.48615556 0.62665812 -4.1534651 2.0683403 -515.50532 0 1544000 -515.50533 -515.50533 0.06245073 -0.084390949 0.024527005 0.24721614 -515.50533 0 1544086 -515.50533 -515.50533 -0.0011871194 0.012869635 -0.0035310181 -0.012899975 -515.50533 0 Loop time of 0.716399 on 1 procs for 413 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 = -515.504478463 -515.505325146 -515.505325146 Force two-norm initial, final = 0.437696 1.60075e-05 Force max component initial, final = 0.266908 1.0178e-05 Final line search alpha, max atom move = 1 1.0178e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54888 | 0.54888 | 0.54888 | 0.0 | 76.62 Neigh | 0.075433 | 0.075433 | 0.075433 | 0.0 | 10.53 Comm | 0.033396 | 0.033396 | 0.033396 | 0.0 | 4.66 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.06 Other | | 0.05814 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 136 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 : 1544086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544086 -515.55959 -515.55959 -479.19503 -333.12324 -453.90375 -650.5581 -515.55959 0 1544100 -515.56098 -515.56098 -34.29812 -68.495029 -137.48426 103.08493 -515.56098 0 1544200 -515.56125 -515.56125 5.7435762 11.526718 22.377631 -16.67362 -515.56125 0 1544300 -515.56127 -515.56127 6.9693218 10.096236 9.9662936 0.84543617 -515.56127 0 1544400 -515.56128 -515.56128 7.6352671 8.9176959 8.7073985 5.2807069 -515.56128 0 1544500 -515.56129 -515.56129 -0.16977607 -3.402975 2.8652827 0.028364131 -515.56129 0 1544600 -515.56129 -515.56129 0.013914498 -0.019748767 0.5920449 -0.53055263 -515.56129 0 1544674 -515.56129 -515.56129 -0.013562877 0.0027908655 0.01562995 -0.059109447 -515.56129 0 Loop time of 0.880156 on 1 procs for 588 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 = -515.559588632 -515.561287977 -515.561287977 Force two-norm initial, final = 0.710165 7.02584e-05 Force max component initial, final = 0.513259 4.66289e-05 Final line search alpha, max atom move = 1 4.66289e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56782 | 0.56782 | 0.56782 | 0.0 | 64.51 Neigh | 0.17394 | 0.17394 | 0.17394 | 0.0 | 19.76 Comm | 0.030613 | 0.030613 | 0.030613 | 0.0 | 3.48 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.07 Other | | 0.107 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20258 ave 20258 max 20258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20258 Ave neighs/atom = 174.638 Neighbor list builds = 326 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 : 1544674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544674 -515.62027 -515.62027 -480.87186 -123.51932 -542.47742 -776.61884 -515.62027 0 1544700 -515.6223 -515.6223 183.29814 136.25281 268.8004 144.84121 -515.6223 0 1544800 -515.62242 -515.62242 -1.6965437 -7.1748593 4.1995542 -2.114326 -515.62242 0 1544900 -515.62243 -515.62243 -0.04051669 -0.024597847 0.21779924 -0.31475146 -515.62243 0 1545000 -515.62243 -515.62243 0.47388561 0.21000713 0.65216515 0.55948455 -515.62243 0 1545100 -515.62243 -515.62243 0.010960679 0.014050538 0.0092375034 0.0095939965 -515.62243 0 1545200 -515.62243 -515.62243 -4.0272347e-05 -2.9257034e-05 -0.00014339933 5.1839326e-05 -515.62243 0 1545300 -515.62243 -515.62243 -1.0351555e-05 -5.9644419e-06 8.6123106e-06 -3.3702534e-05 -515.62243 0 1545400 -515.62243 -515.62243 2.8760376e-07 1.3274332e-07 6.500079e-07 8.006006e-08 -515.62243 0 1545420 -515.62243 -515.62243 4.3980313e-08 3.1898182e-08 2.9158427e-08 7.0884331e-08 -515.62243 0 Loop time of 0.881205 on 1 procs for 746 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 = -515.620273802 -515.62242662 -515.62242662 Force two-norm initial, final = 0.787189 8.16606e-11 Force max component initial, final = 0.612552 5.59059e-11 Final line search alpha, max atom move = 1 5.59059e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74489 | 0.74489 | 0.74489 | 0.0 | 84.53 Neigh | 0.033591 | 0.033591 | 0.033591 | 0.0 | 3.81 Comm | 0.02525 | 0.02525 | 0.02525 | 0.0 | 2.87 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.09 Other | | 0.0765 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20258 ave 20258 max 20258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20258 Ave neighs/atom = 174.638 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 : 1545420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545420 -515.67833 -515.67833 -354.78294 282.31906 -593.28451 -753.38336 -515.67833 0 1545500 -515.68038 -515.68038 -6.6007262 -17.742772 -4.8592718 2.7998655 -515.68038 0 1545600 -515.68044 -515.68044 2.1254536 -2.4298926 5.3608705 3.4453828 -515.68044 0 1545700 -515.68044 -515.68044 2.08441 2.9102238 1.1176311 2.2253751 -515.68044 0 1545800 -515.68044 -515.68044 0.18946837 0.28140589 0.85755887 -0.57055964 -515.68044 0 1545900 -515.68044 -515.68044 -0.00085808034 -0.0016701732 -0.0014053638 0.00050129594 -515.68044 0 1546000 -515.68044 -515.68044 8.3601918e-05 0.00011065564 8.2614964e-05 5.7535146e-05 -515.68044 0 1546100 -515.68044 -515.68044 -5.4883552e-06 -2.649285e-06 -9.1502436e-06 -4.6655371e-06 -515.68044 0 1546199 -515.68044 -515.68044 -6.9545681e-08 3.35775e-08 -1.6170262e-07 -8.0511921e-08 -515.68044 0 Loop time of 0.913744 on 1 procs for 779 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 = -515.678330947 -515.680444036 -515.680444036 Force two-norm initial, final = 0.817043 1.47007e-10 Force max component initial, final = 0.594061 1.27497e-10 Final line search alpha, max atom move = 1 1.27497e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76009 | 0.76009 | 0.76009 | 0.0 | 83.18 Neigh | 0.047839 | 0.047839 | 0.047839 | 0.0 | 5.24 Comm | 0.026707 | 0.026707 | 0.026707 | 0.0 | 2.92 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.09 Other | | 0.07812 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 94 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 : 1546199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546199 -515.72661 -515.72661 -198.37855 667.22038 -616.04694 -646.30909 -515.72661 0 1546200 -515.72681 -515.72681 253.35504 370.35456 112.60931 277.10125 -515.72681 0 1546300 -515.72839 -515.72839 14.60082 8.2201496 10.513506 25.068803 -515.72839 0 1546400 -515.7284 -515.7284 -8.4491736 -12.229039 -7.0149587 -6.1035236 -515.7284 0 1546500 -515.7284 -515.7284 0.30379989 0.058794791 -0.4979414 1.3505463 -515.7284 0 1546528 -515.7284 -515.7284 0.032977529 -0.088209749 -0.011879119 0.19902145 -515.7284 0 Loop time of 0.380973 on 1 procs for 329 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 = -515.726605759 -515.728398877 -515.728398877 Force two-norm initial, final = 0.897376 0.000268415 Force max component initial, final = 0.526001 0.000156916 Final line search alpha, max atom move = 1 0.000156916 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31037 | 0.31037 | 0.31037 | 0.0 | 81.47 Neigh | 0.026029 | 0.026029 | 0.026029 | 0.0 | 6.83 Comm | 0.011588 | 0.011588 | 0.011588 | 0.0 | 3.04 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.08 Other | | 0.03258 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1546528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546528 -515.7583 -515.7583 -112.50162 788.75224 -642.50546 -483.75163 -515.7583 0 1546600 -515.75945 -515.75945 46.280004 49.119894 52.448867 37.271252 -515.75945 0 1546700 -515.75951 -515.75951 13.386731 2.7925722 3.6165738 33.751047 -515.75951 0 1546800 -515.75953 -515.75953 4.2977273 0.32438169 0.46989847 12.098902 -515.75953 0 1546900 -515.75953 -515.75953 0.055865073 1.6721868 0.086812162 -1.5914037 -515.75953 0 1547000 -515.75953 -515.75953 0.026049313 -0.092196297 -0.028469954 0.19881419 -515.75953 0 1547100 -515.75953 -515.75953 0.0031543369 -0.0010534118 0.0020349661 0.0084814563 -515.75953 0 1547196 -515.75953 -515.75953 4.3426379e-06 -6.4073419e-05 4.5094194e-05 3.2007138e-05 -515.75953 0 Loop time of 0.943993 on 1 procs for 668 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 = -515.758303602 -515.75953169 -515.75953169 Force two-norm initial, final = 0.898392 8.08879e-08 Force max component initial, final = 0.621711 5.04777e-08 Final line search alpha, max atom move = 1 5.04777e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6617 | 0.6617 | 0.6617 | 0.0 | 70.10 Neigh | 0.17625 | 0.17625 | 0.17625 | 0.0 | 18.67 Comm | 0.033484 | 0.033484 | 0.033484 | 0.0 | 3.55 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.08 Other | | 0.0717 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 333 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547196 -515.76264 -515.76264 20.748501 749.705 -680.76783 -6.6916663 -515.76264 0 1547200 -515.76311 -515.76311 120.75162 -192.74984 417.64257 137.36213 -515.76311 0 1547300 -515.76346 -515.76346 -28.745432 -18.793447 -27.178025 -40.264822 -515.76346 0 1547400 -515.76349 -515.76349 -2.5505477 -0.25377341 -2.9270326 -4.4708371 -515.76349 0 1547500 -515.7635 -515.7635 -1.6022694 -5.5434981 3.1703407 -2.4336508 -515.7635 0 1547600 -515.7635 -515.7635 -0.012148476 0.091758296 -0.034706013 -0.093497712 -515.7635 0 1547700 -515.7635 -515.7635 -2.3660392e-05 -0.00022319512 3.1568321e-05 0.00012064562 -515.7635 0 1547800 -515.7635 -515.7635 -2.202567e-07 -1.0255188e-06 2.6939077e-06 -2.329159e-06 -515.7635 0 1547900 -515.7635 -515.7635 -2.9369033e-08 -5.2109028e-09 -1.3618496e-07 5.328876e-08 -515.7635 0 1547902 -515.7635 -515.7635 -2.0431141e-08 -1.9118004e-08 -1.9971371e-08 -2.2204049e-08 -515.7635 0 Loop time of 0.84271 on 1 procs for 706 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 = -515.762638357 -515.763497255 -515.763497255 Force two-norm initial, final = 0.80546 3.67878e-11 Force max component initial, final = 0.590862 1.75e-11 Final line search alpha, max atom move = 1 1.75e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69135 | 0.69135 | 0.69135 | 0.0 | 82.04 Neigh | 0.052315 | 0.052315 | 0.052315 | 0.0 | 6.21 Comm | 0.025268 | 0.025268 | 0.025268 | 0.0 | 3.00 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.08 Other | | 0.07288 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 1547902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547902 -515.72548 -515.72548 287.61998 746.34097 -690.50046 807.01944 -515.72548 0 1548000 -515.72871 -515.72871 1.7836174 -1.2865257 4.7121951 1.9251829 -515.72871 0 1548100 -515.72875 -515.72875 0.68563017 -19.212611 -2.3095425 23.579044 -515.72875 0 1548200 -515.72876 -515.72876 -6.6054623 -10.140542 -5.8571831 -3.8186617 -515.72876 0 1548300 -515.72876 -515.72876 -0.0085771438 -0.13092198 0.23220883 -0.12701828 -515.72876 0 1548400 -515.72876 -515.72876 0.0043116986 0.012202402 -0.0070950113 0.0078277049 -515.72876 0 1548500 -515.72876 -515.72876 7.0828078e-06 -8.7959068e-05 -1.0149278e-06 0.00011022242 -515.72876 0 1548583 -515.72876 -515.72876 -4.847371e-07 1.5630311e-07 -1.2870318e-06 -3.2348264e-07 -515.72876 0 Loop time of 1.03768 on 1 procs for 681 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 = -515.725482768 -515.728761216 -515.728761216 Force two-norm initial, final = 1.05802 1.29076e-09 Force max component initial, final = 0.636029 1.01489e-09 Final line search alpha, max atom move = 1 1.01489e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88829 | 0.88829 | 0.88829 | 0.0 | 85.60 Neigh | 0.045974 | 0.045974 | 0.045974 | 0.0 | 4.43 Comm | 0.023162 | 0.023162 | 0.023162 | 0.0 | 2.23 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.07 Other | | 0.07945 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1548583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548583 -515.64297 -515.64297 559.88299 765.71967 -667.41748 1581.3468 -515.64297 0 1548600 -515.64952 -515.64952 -221.51013 -47.005484 -507.31809 -110.20681 -515.64952 0 1548700 -515.65074 -515.65074 -4.5801255 4.3606021 -4.5775695 -13.523409 -515.65074 0 1548800 -515.65075 -515.65075 0.37044526 -4.8596741 -1.3794072 7.3504171 -515.65075 0 1548900 -515.65075 -515.65075 0.06816537 4.4454964 -2.1994105 -2.0415897 -515.65075 0 1549000 -515.65075 -515.65075 0.19267401 0.43153254 -0.29463683 0.44112631 -515.65075 0 1549100 -515.65075 -515.65075 -0.00061294124 -0.0078289542 0.003368019 0.0026221115 -515.65075 0 1549136 -515.65075 -515.65075 -0.0069074278 -0.0027705063 -0.0072494493 -0.010702328 -515.65075 0 Loop time of 1.25376 on 1 procs for 553 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 = -515.642967162 -515.650748861 -515.650748861 Force two-norm initial, final = 1.54595 1.04318e-05 Force max component initial, final = 1.24653 8.43482e-06 Final line search alpha, max atom move = 1 8.43482e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0093 | 1.0093 | 1.0093 | 0.0 | 80.50 Neigh | 0.099731 | 0.099731 | 0.099731 | 0.0 | 7.95 Comm | 0.043642 | 0.043642 | 0.043642 | 0.0 | 3.48 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.05 Other | | 0.1004 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 1549136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549136 -515.52404 -515.52404 685.25138 685.94716 -614.88471 1984.6917 -515.52404 0 1549200 -515.53475 -515.53475 19.797743 16.788955 23.09561 19.508664 -515.53475 0 1549300 -515.53502 -515.53502 1.5469041 1.9976497 1.1866954 1.4563672 -515.53502 0 1549400 -515.53502 -515.53502 -0.29387075 -1.014539 0.81050575 -0.677579 -515.53502 0 1549500 -515.53503 -515.53503 -0.022996418 0.0046892097 -0.0062334275 -0.067445037 -515.53503 0 1549600 -515.53503 -515.53503 -0.10602077 -0.048068423 -0.11352675 -0.15646715 -515.53503 0 1549634 -515.53503 -515.53503 -0.030751134 0.079722933 -0.065965926 -0.10601041 -515.53503 0 Loop time of 0.555139 on 1 procs for 498 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 = -515.524037967 -515.535025007 -515.535025007 Force two-norm initial, final = 1.81371 0.000122274 Force max component initial, final = 1.56501 8.35782e-05 Final line search alpha, max atom move = 1 8.35782e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45598 | 0.45598 | 0.45598 | 0.0 | 82.14 Neigh | 0.035929 | 0.035929 | 0.035929 | 0.0 | 6.47 Comm | 0.016745 | 0.016745 | 0.016745 | 0.0 | 3.02 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.09 Other | | 0.0459 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20082 ave 20082 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20082 Ave neighs/atom = 173.121 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 : 1549634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549634 -515.37738 -515.37738 749.0776 541.77276 -517.35755 2222.8176 -515.37738 0 1549700 -515.39014 -515.39014 -2.5701886 -11.14451 54.941491 -51.507546 -515.39014 0 1549800 -515.39026 -515.39026 -17.168895 -13.189181 -18.897227 -19.420275 -515.39026 0 1549900 -515.39026 -515.39026 0.12896006 0.19235786 0.15331347 0.041208856 -515.39026 0 1550000 -515.39026 -515.39026 0.21566127 0.60651238 0.35595525 -0.31548382 -515.39026 0 1550100 -515.39026 -515.39026 -0.010413152 -0.084462979 -0.034458132 0.087681656 -515.39026 0 1550200 -515.39026 -515.39026 -0.00066707073 -0.00035879852 -0.00064069346 -0.0010017202 -515.39026 0 1550300 -515.39026 -515.39026 -6.7841279e-06 7.3556466e-05 5.0286301e-07 -9.4411713e-05 -515.39026 0 1550400 -515.39026 -515.39026 8.4336703e-08 1.0108656e-07 1.2167158e-07 3.0251966e-08 -515.39026 0 1550452 -515.39026 -515.39026 -1.006449e-08 -9.0550958e-08 1.5992409e-08 4.4365079e-08 -515.39026 0 Loop time of 0.869199 on 1 procs for 818 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 = -515.377378653 -515.390264173 -515.390264173 Force two-norm initial, final = 1.9571 8.19756e-11 Force max component initial, final = 1.75343 7.14531e-11 Final line search alpha, max atom move = 1 7.14531e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72331 | 0.72331 | 0.72331 | 0.0 | 83.22 Neigh | 0.047327 | 0.047327 | 0.047327 | 0.0 | 5.44 Comm | 0.025672 | 0.025672 | 0.025672 | 0.0 | 2.95 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.08 Other | | 0.07201 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 173.052 Neighbor list builds = 101 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 : 1550452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550452 -515.21039 -515.21039 752.29821 315.39202 -390.75582 2332.2584 -515.21039 0 1550500 -515.22391 -515.22391 -11.388277 52.22172 10.438508 -96.825057 -515.22391 0 1550600 -515.22419 -515.22419 -9.6199783 -7.8583623 -23.026205 2.0246327 -515.22419 0 1550700 -515.22419 -515.22419 -0.39833519 1.9426328 2.6128799 -5.7505183 -515.22419 0 1550800 -515.22419 -515.22419 -0.014538976 -0.051567172 0.015957448 -0.0080072027 -515.22419 0 1550900 -515.22419 -515.22419 0.00084436298 0.0013349171 0.0012105868 -1.2415e-05 -515.22419 0 1551000 -515.22419 -515.22419 1.4617273e-05 5.6509435e-05 -2.2638928e-05 9.9813124e-06 -515.22419 0 1551100 -515.22419 -515.22419 -1.0860759e-08 -1.4065219e-07 6.4690167e-08 4.3379748e-08 -515.22419 0 1551172 -515.22419 -515.22419 8.1379671e-09 3.1817308e-09 4.0283646e-08 -1.9051476e-08 -515.22419 0 Loop time of 0.776146 on 1 procs for 720 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 = -515.210394604 -515.224190814 -515.224190814 Force two-norm initial, final = 2.00308 3.59965e-11 Force max component initial, final = 1.84042 3.18025e-11 Final line search alpha, max atom move = 1 3.18025e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63636 | 0.63636 | 0.63636 | 0.0 | 81.99 Neigh | 0.051542 | 0.051542 | 0.051542 | 0.0 | 6.64 Comm | 0.023325 | 0.023325 | 0.023325 | 0.0 | 3.01 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.09 Other | | 0.06412 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 1551172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551172 -515.0304 -515.0304 694.61026 13.98137 -265.62097 2335.4704 -515.0304 0 1551200 -515.04373 -515.04373 -31.340757 -15.961345 -6.0037841 -72.057142 -515.04373 0 1551300 -515.04422 -515.04422 -1.477918 -0.018978425 5.772375 -10.187151 -515.04422 0 1551400 -515.04423 -515.04423 0.45415551 0.40182996 0.38607142 0.57456515 -515.04423 0 1551500 -515.04423 -515.04423 -0.0013391901 -0.0056809402 -0.0068668427 0.0085302127 -515.04423 0 1551600 -515.04423 -515.04423 -0.00029303819 0.00019083965 -0.00058008971 -0.00048986451 -515.04423 0 1551700 -515.04423 -515.04423 -1.216092e-06 -2.4127371e-06 -7.0087402e-07 -5.3466485e-07 -515.04423 0 1551761 -515.04423 -515.04423 9.2445588e-09 3.7722601e-08 -2.4688761e-08 1.4699836e-08 -515.04423 0 Loop time of 0.654342 on 1 procs for 589 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 = -515.030402393 -515.044227606 -515.044227606 Force two-norm initial, final = 1.98331 3.92197e-11 Force max component initial, final = 1.84358 2.9791e-11 Final line search alpha, max atom move = 1 2.9791e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53003 | 0.53003 | 0.53003 | 0.0 | 81.00 Neigh | 0.049329 | 0.049329 | 0.049329 | 0.0 | 7.54 Comm | 0.020202 | 0.020202 | 0.020202 | 0.0 | 3.09 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.08 Other | | 0.05411 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 109 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 : 1551761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551761 -514.84527 -514.84527 571.62492 -367.18386 -178.65172 2260.7103 -514.84527 0 1551800 -514.85802 -514.85802 -211.18213 -215.03209 -111.02895 -307.48535 -514.85802 0 1551900 -514.85831 -514.85831 -18.806122 -25.66405 -4.2745286 -26.479789 -514.85831 0 1552000 -514.85831 -514.85831 -1.9760026 -1.7882528 -2.2234492 -1.9163057 -514.85831 0 1552100 -514.85831 -514.85831 0.10619802 0.08133091 0.056153513 0.18110963 -514.85831 0 1552200 -514.85831 -514.85831 0.00025255067 0.00023226057 -0.00030225775 0.00082764919 -514.85831 0 1552300 -514.85831 -514.85831 4.0076282e-07 4.1987204e-07 3.6641867e-07 4.1599774e-07 -514.85831 0 1552330 -514.85831 -514.85831 -3.4194932e-08 -3.8727849e-08 -4.4303018e-08 -1.9553928e-08 -514.85831 0 Loop time of 0.60643 on 1 procs for 569 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 = -514.845272716 -514.858310115 -514.858310115 Force two-norm initial, final = 1.93909 7.06998e-11 Force max component initial, final = 1.78511 3.49896e-11 Final line search alpha, max atom move = 1 3.49896e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50186 | 0.50186 | 0.50186 | 0.0 | 82.76 Neigh | 0.035435 | 0.035435 | 0.035435 | 0.0 | 5.84 Comm | 0.017931 | 0.017931 | 0.017931 | 0.0 | 2.96 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.03 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.09 Other | | 0.05048 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20098 ave 20098 max 20098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20098 Ave neighs/atom = 173.259 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 : 1552330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552330 -514.66343 -514.66343 456.11228 -695.2004 -121.56291 2185.1001 -514.66343 0 1552400 -514.67547 -514.67547 -7.392132 -5.422349 -1.8739089 -14.880138 -514.67547 0 1552500 -514.67556 -514.67556 -0.14080211 0.04131734 0.078866868 -0.54259052 -514.67556 0 1552600 -514.67556 -514.67556 -0.23746533 -0.23874248 0.29680967 -0.77046317 -514.67556 0 1552700 -514.67556 -514.67556 0.065329449 0.93605321 -0.63849578 -0.10156908 -514.67556 0 1552800 -514.67556 -514.67556 -0.036914088 -0.034926145 -0.06187715 -0.013938969 -514.67556 0 1552900 -514.67556 -514.67556 -9.6414239e-06 -1.374925e-05 2.9526552e-05 -4.4701574e-05 -514.67556 0 1552977 -514.67556 -514.67556 8.9080451e-06 4.8765497e-05 3.8849261e-05 -6.0890623e-05 -514.67556 0 Loop time of 0.717558 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 = -514.663426489 -514.675564646 -514.675564646 Force two-norm initial, final = 1.92777 6.90378e-08 Force max component initial, final = 1.72585 4.80829e-08 Final line search alpha, max atom move = 1 4.80829e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59661 | 0.59661 | 0.59661 | 0.0 | 83.15 Neigh | 0.038369 | 0.038369 | 0.038369 | 0.0 | 5.35 Comm | 0.021106 | 0.021106 | 0.021106 | 0.0 | 2.94 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.09 Other | | 0.06072 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 75 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 : 1552977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552977 -514.49667 -514.49667 456.31404 -762.91008 -58.600625 2190.4528 -514.49667 0 1553000 -514.50784 -514.50784 115.9825 -180.68474 351.6085 177.02375 -514.50784 0 1553100 -514.50865 -514.50865 3.3431872 -3.0304079 14.57719 -1.5172203 -514.50865 0 1553200 -514.50866 -514.50866 1.5625631 4.6221401 -0.76889953 0.83444862 -514.50866 0 1553300 -514.50866 -514.50866 2.7240413 5.4544993 -3.8354171 6.5530416 -514.50866 0 1553400 -514.50866 -514.50866 -0.0028978525 -0.011976133 -0.042479244 0.045761819 -514.50866 0 1553500 -514.50866 -514.50866 0.0005609031 0.00068716283 0.00050746904 0.00048807743 -514.50866 0 1553517 -514.50866 -514.50866 -1.3620749e-05 -0.00032785157 5.1099384e-05 0.00023588994 -514.50866 0 Loop time of 0.734868 on 1 procs for 540 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 = -514.496671605 -514.508660012 -514.508660012 Force two-norm initial, final = 1.93758 4.36378e-07 Force max component initial, final = 1.7305 2.59166e-07 Final line search alpha, max atom move = 1 2.59166e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60443 | 0.60443 | 0.60443 | 0.0 | 82.25 Neigh | 0.045605 | 0.045605 | 0.045605 | 0.0 | 6.21 Comm | 0.022139 | 0.022139 | 0.022139 | 0.0 | 3.01 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.09 Other | | 0.0619 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1553517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553517 -514.35904 -514.35904 510.54662 -588.79374 -10.251122 2130.6847 -514.35904 0 1553600 -514.37 -514.37 -5.3168456 -18.187806 6.4524716 -4.2152028 -514.37 0 1553700 -514.37003 -514.37003 -4.3699001 -1.3119559 -3.0746508 -8.7230934 -514.37003 0 1553800 -514.37003 -514.37003 -2.1545197 -5.1128557 -3.4050713 2.0543679 -514.37003 0 1553900 -514.37003 -514.37003 0.49231029 2.9573001 1.2067613 -2.6871305 -514.37003 0 1553998 -514.37003 -514.37003 0.011745607 -0.10050303 -0.023664389 0.15940424 -514.37003 0 Loop time of 0.6228 on 1 procs for 481 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 = -514.3590358 -514.370034658 -514.370034658 Force two-norm initial, final = 1.84346 0.000188539 Force max component initial, final = 1.6838 0.000125958 Final line search alpha, max atom move = 1 0.000125958 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49782 | 0.49782 | 0.49782 | 0.0 | 79.93 Neigh | 0.051789 | 0.051789 | 0.051789 | 0.0 | 8.32 Comm | 0.019401 | 0.019401 | 0.019401 | 0.0 | 3.12 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.09 Other | | 0.05316 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 93 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 : 1553998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553998 -514.25369 -514.25369 420.08453 -443.78152 -25.488402 1729.5235 -514.25369 0 1554000 -514.2543 -514.2543 170.16734 395.67954 327.27722 -212.45473 -514.2543 0 1554100 -514.2615 -514.2615 23.304 33.103343 -12.411256 49.219914 -514.2615 0 1554200 -514.26153 -514.26153 -0.57629087 5.1936724 1.0150563 -7.9376013 -514.26153 0 1554300 -514.26153 -514.26153 -0.15913413 1.5466617 1.458537 -3.4826011 -514.26153 0 1554400 -514.26153 -514.26153 -0.03864955 -0.19461821 -0.026793861 0.10546342 -514.26153 0 1554500 -514.26153 -514.26153 0.10478647 0.19344525 0.031872449 0.089041725 -514.26153 0 1554600 -514.26153 -514.26153 0.026436268 -0.037183622 0.04779952 0.068692906 -514.26153 0 1554700 -514.26153 -514.26153 0.00066712309 0.0011011716 0.00017331145 0.00072688618 -514.26153 0 1554800 -514.26153 -514.26153 3.226011e-06 -3.6059981e-05 2.1690409e-05 2.4047605e-05 -514.26153 0 1554882 -514.26153 -514.26153 1.6701861e-08 2.8263539e-08 3.2165285e-08 -1.032324e-08 -514.26153 0 Loop time of 1.15255 on 1 procs for 884 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 = -514.253685448 -514.261534188 -514.261534188 Force two-norm initial, final = 1.49607 5.38808e-11 Force max component initial, final = 1.36727 2.54338e-11 Final line search alpha, max atom move = 1 2.54338e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94431 | 0.94431 | 0.94431 | 0.0 | 81.93 Neigh | 0.070669 | 0.070669 | 0.070669 | 0.0 | 6.13 Comm | 0.034791 | 0.034791 | 0.034791 | 0.0 | 3.02 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.09 Other | | 0.1016 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 126 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 : 1554882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554882 -514.17207 -514.17207 259.23546 -341.41667 -58.954907 1178.0779 -514.17207 0 1554900 -514.17579 -514.17579 26.30685 0.23125853 85.349987 -6.6606968 -514.17579 0 1555000 -514.1761 -514.1761 -3.6824332 -2.6099743 -5.7659588 -2.6713666 -514.1761 0 1555100 -514.17611 -514.17611 3.3006743 0.12801571 2.2116616 7.5623457 -514.17611 0 1555200 -514.17611 -514.17611 1.5153626 3.0456246 1.8280788 -0.32761561 -514.17611 0 1555300 -514.17611 -514.17611 1.4699134 4.1956395 -1.6905359 1.9046365 -514.17611 0 1555400 -514.17611 -514.17611 0.18564385 0.1276483 0.093891839 0.33539142 -514.17611 0 1555500 -514.17611 -514.17611 0.30149326 0.024336353 0.51506632 0.36507711 -514.17611 0 1555600 -514.17611 -514.17611 -0.017622938 -0.01687297 -0.018795525 -0.017200321 -514.17611 0 1555605 -514.17611 -514.17611 -0.10390933 -0.1491485 -0.21507873 0.05249925 -514.17611 0 Loop time of 0.933125 on 1 procs for 723 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 = -514.172070319 -514.176110753 -514.176110753 Force two-norm initial, final = 1.03809 0.00021359 Force max component initial, final = 0.93161 0.000170103 Final line search alpha, max atom move = 1 0.000170103 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77385 | 0.77385 | 0.77385 | 0.0 | 82.93 Neigh | 0.046363 | 0.046363 | 0.046363 | 0.0 | 4.97 Comm | 0.02792 | 0.02792 | 0.02792 | 0.0 | 2.99 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.09 Other | | 0.084 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 1555605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555605 -514.10504 -514.10504 164.04007 -191.30308 -38.668276 722.09157 -514.10504 0 1555700 -514.10698 -514.10698 -4.6201385 -4.0512142 -6.3776515 -3.43155 -514.10698 0 1555800 -514.10698 -514.10698 -0.19036755 0.89202524 1.001943 -2.465071 -514.10698 0 1555900 -514.10698 -514.10698 -0.058004454 -0.004526175 0.068739115 -0.2382263 -514.10698 0 1556000 -514.10698 -514.10698 0.034913866 0.033385534 0.020444766 0.050911299 -514.10698 0 1556090 -514.10698 -514.10698 0.00077582254 0.0010406876 0.00060343636 0.00068334366 -514.10698 0 Loop time of 0.621616 on 1 procs for 485 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 = -514.105041852 -514.106984167 -514.106984167 Force two-norm initial, final = 0.650387 1.371e-06 Force max component initial, final = 0.571125 8.2325e-07 Final line search alpha, max atom move = 1 8.2325e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52453 | 0.52453 | 0.52453 | 0.0 | 84.38 Neigh | 0.024719 | 0.024719 | 0.024719 | 0.0 | 3.98 Comm | 0.017449 | 0.017449 | 0.017449 | 0.0 | 2.81 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.08 Other | | 0.05433 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20278 ave 20278 max 20278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20278 Ave neighs/atom = 174.81 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 : 1556090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556090 -514.05304 -514.05304 185.52458 50.996052 18.730614 486.84706 -514.05304 0 1556100 -514.05405 -514.05405 -35.774701 -25.636663 -19.600725 -62.086715 -514.05405 0 1556200 -514.05411 -514.05411 -3.2357256 -1.1309384 -0.83551208 -7.7407264 -514.05411 0 1556300 -514.05411 -514.05411 -0.23019013 -0.17966562 0.49394152 -1.0048463 -514.05411 0 1556400 -514.05411 -514.05411 -0.0045849082 -0.010423521 0.0035782817 -0.0069094848 -514.05411 0 1556496 -514.05411 -514.05411 -3.8581309e-05 -0.00022832733 -8.8395703e-05 0.00020097911 -514.05411 0 Loop time of 0.745917 on 1 procs for 406 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 = -514.05303998 -514.054113783 -514.054113783 Force two-norm initial, final = 0.438774 4.80647e-07 Force max component initial, final = 0.385107 1.80628e-07 Final line search alpha, max atom move = 1 1.80628e-07 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61358 | 0.61358 | 0.61358 | 0.0 | 82.26 Neigh | 0.01894 | 0.01894 | 0.01894 | 0.0 | 2.54 Comm | 0.025393 | 0.025393 | 0.025393 | 0.0 | 3.40 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.06 Other | | 0.08747 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 1556496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556496 -514.02042 -514.02042 182.96419 194.11459 47.147757 307.63021 -514.02042 0 1556500 -514.02075 -514.02075 -402.75531 -597.6149 -566.44438 -44.206641 -514.02075 0 1556600 -514.0209 -514.0209 1.1281913 1.0223235 1.256282 1.1059684 -514.0209 0 1556700 -514.0209 -514.0209 -0.20680742 -0.61639128 0.088388696 -0.092419675 -514.0209 0 1556790 -514.0209 -514.0209 -0.032790318 0.0050710424 -0.052228479 -0.051213519 -514.0209 0 Loop time of 0.363735 on 1 procs for 294 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 = -514.020415763 -514.020897788 -514.020897788 Force two-norm initial, final = 0.32103 7.29351e-05 Force max component initial, final = 0.243372 4.13234e-05 Final line search alpha, max atom move = 1 4.13234e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30476 | 0.30476 | 0.30476 | 0.0 | 83.79 Neigh | 0.014761 | 0.014761 | 0.014761 | 0.0 | 4.06 Comm | 0.010772 | 0.010772 | 0.010772 | 0.0 | 2.96 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.09 Other | | 0.03302 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 1556790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556790 -514.01017 -514.01017 72.497204 106.52308 11.465368 99.503166 -514.01017 0 1556800 -514.01026 -514.01026 13.813485 47.662801 36.646893 -42.869239 -514.01026 0 1556900 -514.01027 -514.01027 0.15434254 -0.50140608 1.7360704 -0.77163665 -514.01027 0 1557000 -514.01027 -514.01027 -1.0582131 -1.7631653 -1.1114192 -0.30005463 -514.01027 0 1557100 -514.01027 -514.01027 -0.0046537528 0.0026881609 -0.0091783618 -0.0074710577 -514.01027 0 1557200 -514.01027 -514.01027 -0.01182228 -0.0086945891 -0.013946304 -0.012825947 -514.01027 0 1557300 -514.01027 -514.01027 -3.6466871e-07 -8.0369972e-07 -1.6362576e-07 -1.2668065e-07 -514.01027 0 1557356 -514.01027 -514.01027 -2.0530457e-07 -3.1242326e-07 -1.9897403e-07 -1.0451642e-07 -514.01027 0 Loop time of 0.699688 on 1 procs for 566 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 = -514.010167986 -514.010266522 -514.010266522 Force two-norm initial, final = 0.132269 3.10356e-10 Force max component initial, final = 0.0842823 2.47192e-10 Final line search alpha, max atom move = 1 2.47192e-10 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60456 | 0.60456 | 0.60456 | 0.0 | 86.40 Neigh | 0.0076172 | 0.0076172 | 0.0076172 | 0.0 | 1.09 Comm | 0.020094 | 0.020094 | 0.020094 | 0.0 | 2.87 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.09 Other | | 0.06663 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20106 ave 20106 max 20106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20106 Ave neighs/atom = 173.328 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 : 1557356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557356 -514.02289 -514.02289 -106.54275 -109.43957 -57.578939 -152.60975 -514.02289 0 1557400 -514.02302 -514.02302 -2.8745803 -1.0104228 -2.6995217 -4.9137963 -514.02302 0 1557500 -514.02302 -514.02302 0.071162427 0.026088197 0.0064333294 0.18096576 -514.02302 0 1557600 -514.02302 -514.02302 0.023606813 0.00828031 0.0032645339 0.059275596 -514.02302 0 1557700 -514.02302 -514.02302 0.0064260641 -0.0012000659 0.0092153574 0.011262901 -514.02302 0 1557800 -514.02302 -514.02302 -1.3212223e-05 -2.0281559e-05 -4.2654342e-06 -1.5089676e-05 -514.02302 0 1557855 -514.02302 -514.02302 4.2500424e-09 -2.4939132e-08 3.5721074e-08 1.9681851e-09 -514.02302 0 Loop time of 0.60394 on 1 procs for 499 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 = -514.022890111 -514.023024733 -514.023024733 Force two-norm initial, final = 0.171387 3.52194e-11 Force max component initial, final = 0.120752 2.82628e-11 Final line search alpha, max atom move = 1 2.82628e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52391 | 0.52391 | 0.52391 | 0.0 | 86.75 Neigh | 0.0055468 | 0.0055468 | 0.0055468 | 0.0 | 0.92 Comm | 0.017038 | 0.017038 | 0.017038 | 0.0 | 2.82 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.10 Other | | 0.05674 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 1557855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557855 -514.05778 -514.05778 -216.50448 -200.30866 -77.771363 -371.43342 -514.05778 0 1557900 -514.05835 -514.05835 7.3271963 11.724109 -7.1620652 17.419545 -514.05835 0 1558000 -514.05836 -514.05836 4.4775144 3.0897141 3.9668504 6.3759786 -514.05836 0 1558100 -514.05836 -514.05836 0.092001543 0.095745872 -0.29005528 0.47031404 -514.05836 0 1558200 -514.05836 -514.05836 0.17893003 0.25277874 0.14692917 0.13708219 -514.05836 0 1558300 -514.05836 -514.05836 0.0037016136 -0.044965673 0.014116715 0.041953798 -514.05836 0 1558400 -514.05836 -514.05836 2.6087984e-05 -0.00016869529 0.00053137865 -0.00028441941 -514.05836 0 1558500 -514.05836 -514.05836 6.9945555e-07 -1.9262982e-06 1.7302738e-06 2.294391e-06 -514.05836 0 1558600 -514.05836 -514.05836 -1.2720583e-07 8.272714e-09 -5.0886139e-08 -3.3900406e-07 -514.05836 0 1558700 -514.05836 -514.05836 7.7349137e-08 -1.3789299e-08 8.1341172e-08 1.6449554e-07 -514.05836 0 1558706 -514.05836 -514.05836 1.361644e-08 1.1348923e-08 1.3488723e-08 1.6011674e-08 -514.05836 0 Loop time of 1.06415 on 1 procs for 851 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 = -514.057775165 -514.058359949 -514.058359949 Force two-norm initial, final = 0.369303 2.23573e-11 Force max component initial, final = 0.293876 1.26671e-11 Final line search alpha, max atom move = 1 1.26671e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91432 | 0.91432 | 0.91432 | 0.0 | 85.92 Neigh | 0.018057 | 0.018057 | 0.018057 | 0.0 | 1.70 Comm | 0.03054 | 0.03054 | 0.03054 | 0.0 | 2.87 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.09 Other | | 0.1 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 1558706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558706 -514.11196 -514.11196 -231.56505 -82.171358 -31.529865 -580.99391 -514.11196 0 1558800 -514.11321 -514.11321 -0.90788739 -6.5413365 -14.061809 17.879483 -514.11321 0 1558900 -514.11322 -514.11322 -4.3296442 -3.4238566 -3.4293462 -6.1357299 -514.11322 0 1559000 -514.11322 -514.11322 2.2789011 3.2134338 3.3931916 0.23007787 -514.11322 0 1559100 -514.11322 -514.11322 -0.74327883 -1.0381774 -0.52677285 -0.66488622 -514.11322 0 1559200 -514.11322 -514.11322 -0.15663854 -0.26275797 0.20646108 -0.41361873 -514.11322 0 1559300 -514.11322 -514.11322 0.04302809 -0.040923087 0.020604431 0.14940292 -514.11322 0 1559400 -514.11322 -514.11322 0.052772558 0.054041851 0.034479132 0.069796692 -514.11322 0 1559500 -514.11322 -514.11322 0.0054461245 0.0065196572 0.0031004634 0.0067182531 -514.11322 0 1559600 -514.11322 -514.11322 2.7635702e-05 -8.6969046e-05 0.00012094052 4.8935627e-05 -514.11322 0 1559629 -514.11322 -514.11322 -2.5879157e-07 -3.8766666e-06 3.2209158e-06 -1.2062393e-07 -514.11322 0 Loop time of 1.19609 on 1 procs for 923 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 = -514.111959045 -514.113222712 -514.113222712 Force two-norm initial, final = 0.510199 1.96174e-08 Force max component initial, final = 0.459617 7.88976e-09 Final line search alpha, max atom move = 1 7.88976e-09 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97319 | 0.97319 | 0.97319 | 0.0 | 81.36 Neigh | 0.077691 | 0.077691 | 0.077691 | 0.0 | 6.50 Comm | 0.037372 | 0.037372 | 0.037372 | 0.0 | 3.12 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.09 Other | | 0.1065 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 Neighbor list builds = 138 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559629 -514.1818 -514.1818 -193.41255 164.13344 41.286621 -785.65771 -514.1818 0 1559700 -514.18391 -514.18391 -2.9755406 38.169244 3.3964042 -50.492271 -514.18391 0 1559800 -514.18395 -514.18395 -18.196435 5.9109804 -9.746319 -50.753965 -514.18395 0 1559900 -514.18396 -514.18396 3.548722 3.4327931 3.4909103 3.7224625 -514.18396 0 1560000 -514.18396 -514.18396 1.078814 3.2498984 4.1550333 -4.1684896 -514.18396 0 1560100 -514.18396 -514.18396 -0.14056108 -0.38610468 -1.132745 1.0971664 -514.18396 0 1560200 -514.18396 -514.18396 -0.030353748 -0.037361631 -0.020953962 -0.032745652 -514.18396 0 1560300 -514.18396 -514.18396 -0.57180641 -0.62367857 -0.63521869 -0.45652195 -514.18396 0 1560400 -514.18396 -514.18396 -0.024658086 0.004366736 -0.27580992 0.19746892 -514.18396 0 1560500 -514.18396 -514.18396 -0.00088763156 -0.00021044067 0.0051437979 -0.0075962519 -514.18396 0 1560596 -514.18396 -514.18396 -0.0010514715 0.010378055 0.00057054717 -0.014103016 -514.18396 0 Loop time of 1.35034 on 1 procs for 967 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 = -514.181798671 -514.183956851 -514.183956851 Force two-norm initial, final = 0.689137 1.5378e-05 Force max component initial, final = 0.62143 1.11552e-05 Final line search alpha, max atom move = 1 1.11552e-05 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0731 | 1.0731 | 1.0731 | 0.0 | 79.47 Neigh | 0.12092 | 0.12092 | 0.12092 | 0.0 | 8.95 Comm | 0.041944 | 0.041944 | 0.041944 | 0.0 | 3.11 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.08 Other | | 0.1131 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 206 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560596 -514.26651 -514.26651 -215.98617 368.83377 73.262606 -1090.0549 -514.26651 0 1560600 -514.26941 -514.26941 125.62551 273.66058 470.74762 -367.53168 -514.26941 0 1560700 -514.27045 -514.27045 -0.2145269 0.43384512 1.3184289 -2.3958547 -514.27045 0 1560800 -514.27049 -514.27049 3.9899843 3.0172423 6.6360536 2.3166569 -514.27049 0 1560900 -514.27049 -514.27049 1.5433692 1.8060925 1.0227189 1.8012961 -514.27049 0 1561000 -514.27049 -514.27049 -0.010694378 -0.068479823 0.053783752 -0.017387063 -514.27049 0 1561100 -514.27049 -514.27049 -0.0013863633 -0.0022684523 0.0003474376 -0.0022380753 -514.27049 0 1561200 -514.27049 -514.27049 -1.0099058e-06 1.9337634e-06 -3.6235129e-06 -1.3399678e-06 -514.27049 0 1561300 -514.27049 -514.27049 -1.5758952e-08 -1.127951e-07 -6.0850558e-08 1.263688e-07 -514.27049 0 1561335 -514.27049 -514.27049 -6.8094103e-10 -1.0760212e-08 6.3933636e-10 8.0780529e-09 -514.27049 0 Loop time of 0.969985 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 = -514.266514131 -514.2704922 -514.2704922 Force two-norm initial, final = 0.97283 3.67189e-11 Force max component initial, final = 0.862076 1.22834e-11 Final line search alpha, max atom move = 1 1.22834e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79665 | 0.79665 | 0.79665 | 0.0 | 82.13 Neigh | 0.053415 | 0.053415 | 0.053415 | 0.0 | 5.51 Comm | 0.029806 | 0.029806 | 0.029806 | 0.0 | 3.07 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.09 Other | | 0.08908 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 1561335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561335 -514.37231 -514.37231 -359.03076 472.92662 28.125641 -1578.1445 -514.37231 0 1561400 -514.37993 -514.37993 53.147603 -114.97676 -83.972957 358.39252 -514.37993 0 1561500 -514.38009 -514.38009 -5.4811731 -0.59455087 0.95727771 -16.806246 -514.38009 0 1561600 -514.38011 -514.38011 6.3033619 12.49171 13.123746 -6.7053706 -514.38011 0 1561700 -514.38012 -514.38012 -5.5492637 -0.16590181 -7.7758252 -8.7060641 -514.38012 0 1561800 -514.38012 -514.38012 -2.6957353 -5.3827088 -0.47239203 -2.2321049 -514.38012 0 1561900 -514.38012 -514.38012 -0.13891224 -0.2211934 -0.017285272 -0.17825805 -514.38012 0 1561939 -514.38012 -514.38012 -0.017677656 0.082892824 -0.08488961 -0.051036184 -514.38012 0 Loop time of 0.915157 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 = -514.372309298 -514.380119795 -514.380119795 Force two-norm initial, final = 1.37693 0.000104105 Force max component initial, final = 1.24785 6.71059e-05 Final line search alpha, max atom move = 1 6.71059e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63587 | 0.63587 | 0.63587 | 0.0 | 69.48 Neigh | 0.17328 | 0.17328 | 0.17328 | 0.0 | 18.93 Comm | 0.033101 | 0.033101 | 0.033101 | 0.0 | 3.62 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.08 Other | | 0.07205 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 296 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561939 -514.51046 -514.51046 -478.19173 584.14866 -6.3947679 -2012.3291 -514.51046 0 1562000 -514.52165 -514.52165 -6.9581874 -15.268973 1.7237375 -7.3293265 -514.52165 0 1562100 -514.52186 -514.52186 19.573793 13.178066 30.046189 15.497124 -514.52186 0 1562200 -514.52186 -514.52186 2.928913 3.8851614 3.4229243 1.4786533 -514.52186 0 1562300 -514.52187 -514.52187 -0.61167274 6.8023048 0.059528175 -8.6968511 -514.52187 0 1562400 -514.52187 -514.52187 0.33309624 1.3954088 -0.20094529 -0.19517473 -514.52187 0 1562500 -514.52187 -514.52187 -0.062058013 -0.053918486 -0.032284492 -0.099971062 -514.52187 0 1562600 -514.52187 -514.52187 0.00050792942 -0.0036704081 0.0038408502 0.0013533461 -514.52187 0 1562700 -514.52187 -514.52187 -7.7329693e-06 -1.2480728e-05 -1.2912991e-05 2.1948111e-06 -514.52187 0 1562721 -514.52187 -514.52187 8.6858737e-08 7.7235036e-08 9.6665374e-08 8.6675802e-08 -514.52187 0 Loop time of 0.991414 on 1 procs for 782 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 = -514.510459286 -514.521867276 -514.521867276 Force two-norm initial, final = 1.74087 1.8174e-10 Force max component initial, final = 1.59063 7.63858e-11 Final line search alpha, max atom move = 1 7.63858e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82684 | 0.82684 | 0.82684 | 0.0 | 83.40 Neigh | 0.040861 | 0.040861 | 0.040861 | 0.0 | 4.12 Comm | 0.030192 | 0.030192 | 0.030192 | 0.0 | 3.05 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.09 Other | | 0.09243 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20090 ave 20090 max 20090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20090 Ave neighs/atom = 173.19 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 : 1562721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562721 -514.68279 -514.68279 -504.64811 675.35864 31.972112 -2221.2751 -514.68279 0 1562800 -514.69558 -514.69558 4.1786696 13.185989 54.644826 -55.294806 -514.69558 0 1562900 -514.69583 -514.69583 -9.5426424 -6.0841524 -15.363162 -7.1806126 -514.69583 0 1563000 -514.69583 -514.69583 4.0716001 7.2824348 0.73782595 4.1945395 -514.69583 0 1563100 -514.69583 -514.69583 -0.13688745 0.10207241 0.70570404 -1.2184388 -514.69583 0 1563200 -514.69583 -514.69583 -0.00087742464 -0.0047561932 0.0021295889 -5.6696196e-06 -514.69583 0 1563231 -514.69583 -514.69583 -0.0023825234 0.0025998629 5.5138537e-05 -0.0098025715 -514.69583 0 Loop time of 0.726481 on 1 procs for 510 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 = -514.682794534 -514.695833006 -514.695833006 Force two-norm initial, final = 1.9257 8.05136e-06 Force max component initial, final = 1.75508 7.74677e-06 Final line search alpha, max atom move = 1 7.74677e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58991 | 0.58991 | 0.58991 | 0.0 | 81.20 Neigh | 0.05591 | 0.05591 | 0.05591 | 0.0 | 7.70 Comm | 0.021071 | 0.021071 | 0.021071 | 0.0 | 2.90 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.08 Other | | 0.0589 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1563231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563231 -514.87904 -514.87904 -508.78934 600.41225 119.27847 -2246.0588 -514.87904 0 1563300 -514.89217 -514.89217 49.268477 57.58682 -19.353573 109.57218 -514.89217 0 1563400 -514.89237 -514.89237 0.56552384 11.14059 9.1239489 -18.567967 -514.89237 0 1563500 -514.8924 -514.8924 6.025345 7.8714256 8.1698215 2.034788 -514.8924 0 1563600 -514.89241 -514.89241 1.4392116 2.5283119 6.8176742 -5.0283513 -514.89241 0 1563700 -514.89242 -514.89242 0.28211825 2.1833807 -0.083054559 -1.2539714 -514.89242 0 1563800 -514.89242 -514.89242 -0.064396078 -0.48153435 0.076967003 0.21137912 -514.89242 0 1563900 -514.89242 -514.89242 0.00023718797 0.10409172 -0.026298698 -0.077081454 -514.89242 0 1563985 -514.89242 -514.89242 -0.00032116474 0.014617805 -0.002552 -0.013029299 -514.89242 0 Loop time of 1.32698 on 1 procs for 754 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 = -514.879038376 -514.892415813 -514.892415813 Force two-norm initial, final = 1.93821 4.56412e-05 Force max component initial, final = 1.774 1.15384e-05 Final line search alpha, max atom move = 1 1.15384e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92366 | 0.92366 | 0.92366 | 0.0 | 69.61 Neigh | 0.22906 | 0.22906 | 0.22906 | 0.0 | 17.26 Comm | 0.071307 | 0.071307 | 0.071307 | 0.0 | 5.37 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.07 Other | | 0.1018 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 341 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563985 -515.08652 -515.08652 -547.22742 350.53605 221.51205 -2213.7303 -515.08652 0 1564000 -515.09895 -515.09895 -273.39857 -333.85761 21.63717 -507.97528 -515.09895 0 1564100 -515.10007 -515.10007 -10.888506 -12.965287 -38.329488 18.629256 -515.10007 0 1564200 -515.10009 -515.10009 3.9897031 5.8362195 2.3384907 3.7943992 -515.10009 0 1564300 -515.10009 -515.10009 0.57508784 -0.07776146 0.5027111 1.3003139 -515.10009 0 1564400 -515.10009 -515.10009 -1.0056265 0.056082278 -2.0146294 -1.0583322 -515.10009 0 1564500 -515.10009 -515.10009 -0.21054671 -0.049563514 -0.22584218 -0.35623444 -515.10009 0 1564600 -515.10009 -515.10009 -0.070579632 0.021419948 0.0074502559 -0.2406091 -515.10009 0 1564700 -515.10009 -515.10009 0.020537428 0.023460949 0.016786356 0.02136498 -515.10009 0 1564800 -515.10009 -515.10009 3.4746919e-05 0.00013233786 -4.2230875e-06 -2.387402e-05 -515.10009 0 1564897 -515.10009 -515.10009 2.3476462e-07 2.4045163e-07 1.8320178e-07 2.8064046e-07 -515.10009 0 Loop time of 1.50744 on 1 procs for 912 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 = -515.086517042 -515.100093256 -515.100093256 Force two-norm initial, final = 1.88878 4.42047e-10 Force max component initial, final = 1.74791 2.21639e-10 Final line search alpha, max atom move = 1 2.21639e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2075 | 1.2075 | 1.2075 | 0.0 | 80.10 Neigh | 0.056319 | 0.056319 | 0.056319 | 0.0 | 3.74 Comm | 0.04766 | 0.04766 | 0.04766 | 0.0 | 3.16 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.025517 | 0.025517 | 0.025517 | 0.0 | 1.69 Other | | 0.1702 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 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 : 1564897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564897 -515.29423 -515.29423 -554.33927 85.310708 348.26366 -2096.5922 -515.29423 0 1564900 -515.30083 -515.30083 850.4757 418.02267 -1241.749 3375.1534 -515.30083 0 1565000 -515.30729 -515.30729 -14.305819 -55.356383 -23.253874 35.692801 -515.30729 0 1565100 -515.30732 -515.30732 6.8972388 12.47052 12.492486 -4.2712897 -515.30732 0 1565200 -515.30732 -515.30732 -9.1656655 -10.697704 -11.071798 -5.7274947 -515.30732 0 1565300 -515.30732 -515.30732 -2.2922017 -3.6112052 -2.7951401 -0.47025985 -515.30732 0 1565400 -515.30732 -515.30732 -0.037036031 0.033894562 -0.076837178 -0.068165476 -515.30732 0 1565500 -515.30732 -515.30732 -1.4045002e-05 0.00014984044 0.0012056558 -0.0013976313 -515.30732 0 1565600 -515.30732 -515.30732 -0.00031861552 -0.00071467365 -0.00043339516 0.00019222223 -515.30732 0 1565700 -515.30732 -515.30732 1.4684659e-06 1.1144849e-06 1.5799161e-06 1.7109966e-06 -515.30732 0 1565743 -515.30732 -515.30732 -1.1669814e-07 -1.2299722e-07 -1.1836064e-07 -1.0873656e-07 -515.30732 0 Loop time of 1.28294 on 1 procs for 846 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 = -515.294229513 -515.307318881 -515.307318881 Force two-norm initial, final = 1.79564 1.60123e-10 Force max component initial, final = 1.65495 9.70501e-11 Final line search alpha, max atom move = 1 9.70501e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99164 | 0.99164 | 0.99164 | 0.0 | 77.29 Neigh | 0.10127 | 0.10127 | 0.10127 | 0.0 | 7.89 Comm | 0.068967 | 0.068967 | 0.068967 | 0.0 | 5.38 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.07 Other | | 0.12 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20130 ave 20130 max 20130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20130 Ave neighs/atom = 173.534 Neighbor list builds = 158 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565743 -515.49053 -515.49053 -510.6568 -108.9877 489.94747 -1912.9302 -515.49053 0 1565800 -515.5021 -515.5021 -41.762107 -77.447765 -23.357967 -24.480588 -515.5021 0 1565900 -515.50225 -515.50225 -6.1207753 -9.7667487 -2.3597265 -6.2358508 -515.50225 0 1566000 -515.50226 -515.50226 0.11552493 -0.33194693 1.3431503 -0.66462856 -515.50226 0 1566100 -515.50226 -515.50226 0.023174507 0.0081494197 0.036827824 0.024546277 -515.50226 0 1566200 -515.50226 -515.50226 -0.0093633263 0.00018772547 -0.014742581 -0.013535123 -515.50226 0 1566300 -515.50226 -515.50226 -5.5804459e-05 0.00032085923 7.8458726e-05 -0.00056673134 -515.50226 0 1566400 -515.50226 -515.50226 -1.903488e-06 3.292283e-07 8.5308334e-07 -6.8927756e-06 -515.50226 0 1566500 -515.50226 -515.50226 7.2680769e-08 6.7164771e-07 1.7408977e-08 -4.7101438e-07 -515.50226 0 1566502 -515.50226 -515.50226 7.34303e-07 9.1843328e-07 8.0265115e-08 1.2042106e-06 -515.50226 0 Loop time of 0.912616 on 1 procs for 759 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 = -515.490526201 -515.502256031 -515.502256031 Force two-norm initial, final = 1.6734 1.20845e-09 Force max component initial, final = 1.50959 9.50512e-10 Final line search alpha, max atom move = 1 9.50512e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77074 | 0.77074 | 0.77074 | 0.0 | 84.45 Neigh | 0.038315 | 0.038315 | 0.038315 | 0.0 | 4.20 Comm | 0.025818 | 0.025818 | 0.025818 | 0.0 | 2.83 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.09 Other | | 0.07674 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 86 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 : 1566502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566502 -515.6633 -515.6633 -412.59894 -231.37579 609.87426 -1616.2953 -515.6633 0 1566600 -515.67267 -515.67267 -32.322924 -27.836885 -46.433973 -22.697915 -515.67267 0 1566700 -515.67273 -515.67273 -0.22882958 6.9468095 8.2356056 -15.868904 -515.67273 0 1566800 -515.67275 -515.67275 1.1298889 -3.0903127 2.2002757 4.2797036 -515.67275 0 1566900 -515.67275 -515.67275 -0.58277032 1.3411917 -1.5105691 -1.5789335 -515.67275 0 1567000 -515.67275 -515.67275 -0.023774334 -0.029640382 -0.035146021 -0.0065365978 -515.67275 0 1567084 -515.67275 -515.67275 -0.0071441665 0.013338482 -0.019886569 -0.014884413 -515.67275 0 Loop time of 0.764342 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 = -515.663300519 -515.672750255 -515.672750255 Force two-norm initial, final = 1.47672 2.59238e-05 Force max component initial, final = 1.27522 1.56838e-05 Final line search alpha, max atom move = 1 1.56838e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5655 | 0.5655 | 0.5655 | 0.0 | 73.99 Neigh | 0.11136 | 0.11136 | 0.11136 | 0.0 | 14.57 Comm | 0.026327 | 0.026327 | 0.026327 | 0.0 | 3.44 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.08 Other | | 0.06045 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 Neighbor list builds = 216 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567084 -515.79961 -515.79961 -305.90911 -327.62081 672.43055 -1262.5371 -515.79961 0 1567100 -515.80593 -515.80593 226.90335 381.03025 76.438255 223.24156 -515.80593 0 1567200 -515.80629 -515.80629 -5.6342757 -4.4691142 -8.5269045 -3.9068085 -515.80629 0 1567300 -515.80629 -515.80629 0.65881713 0.98433992 0.45978859 0.53232288 -515.80629 0 1567400 -515.80629 -515.80629 -0.50759058 0.31832373 0.52975004 -2.3708455 -515.80629 0 1567500 -515.8063 -515.8063 -0.00016582237 -0.0021993558 -0.0013477493 0.003049638 -515.8063 0 1567600 -515.8063 -515.8063 -2.0531835e-06 -0.00031323679 7.9615543e-05 0.0002274617 -515.8063 0 1567700 -515.8063 -515.8063 2.5609868e-05 1.3142162e-05 3.9769112e-05 2.391833e-05 -515.8063 0 1567757 -515.8063 -515.8063 8.9546993e-08 -1.7453225e-07 8.387292e-07 -3.9555597e-07 -515.8063 0 Loop time of 0.772338 on 1 procs for 673 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 = -515.79960614 -515.80629504 -515.80629504 Force two-norm initial, final = 1.23962 7.46705e-10 Force max component initial, final = 0.995954 6.61367e-10 Final line search alpha, max atom move = 1 6.61367e-10 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63754 | 0.63754 | 0.63754 | 0.0 | 82.55 Neigh | 0.042079 | 0.042079 | 0.042079 | 0.0 | 5.45 Comm | 0.023515 | 0.023515 | 0.023515 | 0.0 | 3.04 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.09 Other | | 0.06837 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 1567757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567757 -515.88856 -515.88856 -172.02905 -358.23727 671.24541 -829.09531 -515.88856 0 1567800 -515.89205 -515.89205 -2.565827 5.5324963 21.60157 -34.831548 -515.89205 0 1567900 -515.89216 -515.89216 -16.288289 -10.20653 -15.322787 -23.33555 -515.89216 0 1568000 -515.89216 -515.89216 -0.17359069 -0.21256306 -0.069300498 -0.23890851 -515.89216 0 1568100 -515.89216 -515.89216 -0.033524991 -0.016525912 -0.10745951 0.023410452 -515.89216 0 1568200 -515.89216 -515.89216 3.2908157e-05 3.3098839e-05 3.0038135e-05 3.5587498e-05 -515.89216 0 1568229 -515.89216 -515.89216 -5.1522023e-05 -4.2465237e-05 -5.3884758e-05 -5.8216075e-05 -515.89216 0 Loop time of 0.692239 on 1 procs for 472 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 = -515.888556761 -515.892160617 -515.892160617 Force two-norm initial, final = 0.942136 7.10487e-08 Force max component initial, final = 0.65396 4.59271e-08 Final line search alpha, max atom move = 1 4.59271e-08 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57618 | 0.57618 | 0.57618 | 0.0 | 83.23 Neigh | 0.054975 | 0.054975 | 0.054975 | 0.0 | 7.94 Comm | 0.017159 | 0.017159 | 0.017159 | 0.0 | 2.48 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.07 Other | | 0.04333 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 1568229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568229 -515.92618 -515.92618 -47.697753 -439.96476 625.5723 -328.7008 -515.92618 0 1568300 -515.92723 -515.92723 32.755871 16.515533 16.771703 64.980378 -515.92723 0 1568400 -515.92726 -515.92726 3.3679977 -0.05349126 0.14077016 10.016714 -515.92726 0 1568500 -515.92726 -515.92726 -2.7719896 -0.70753595 -0.80708983 -6.801343 -515.92726 0 1568600 -515.92726 -515.92726 0.49208585 0.64540917 0.27807353 0.55277486 -515.92726 0 1568700 -515.92726 -515.92726 0.012400459 0.010668744 0.08877012 -0.062237486 -515.92726 0 1568800 -515.92726 -515.92726 4.5529753e-05 -0.0015870453 0.00081297353 0.000910661 -515.92726 0 1568900 -515.92726 -515.92726 3.4458299e-05 2.2180382e-05 6.2115689e-05 1.9078827e-05 -515.92726 0 1569000 -515.92726 -515.92726 -8.9484974e-08 -1.2479595e-07 -4.5064278e-08 -9.8594693e-08 -515.92726 0 1569024 -515.92726 -515.92726 1.8511955e-08 1.2575034e-08 -9.9391372e-09 5.2899968e-08 -515.92726 0 Loop time of 0.935855 on 1 procs for 795 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 = -515.926175686 -515.927259879 -515.927259879 Force two-norm initial, final = 0.677334 4.73008e-11 Force max component initial, final = 0.493398 4.17269e-11 Final line search alpha, max atom move = 1 4.17269e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70723 | 0.70723 | 0.70723 | 0.0 | 75.57 Neigh | 0.12244 | 0.12244 | 0.12244 | 0.0 | 13.08 Comm | 0.031353 | 0.031353 | 0.031353 | 0.0 | 3.35 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.08 Other | | 0.07396 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 246 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569024 -515.91888 -515.91888 -57.738654 -727.16891 562.45233 -8.4993841 -515.91888 0 1569100 -515.91915 -515.91915 -0.82845343 4.1580187 -6.5346481 -0.10873087 -515.91915 0 1569200 -515.91915 -515.91915 0.56504598 0.75932529 0.8202163 0.11559634 -515.91915 0 1569300 -515.91915 -515.91915 0.01190169 0.16485938 -0.1322456 0.0030912869 -515.91915 0 1569348 -515.91915 -515.91915 0.0080333807 0.0639467 0.01166109 -0.051507648 -515.91915 0 Loop time of 0.36891 on 1 procs for 324 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 = -515.918880467 -515.919149703 -515.919149703 Force two-norm initial, final = 0.727621 8.62244e-05 Force max component initial, final = 0.57352 5.04505e-05 Final line search alpha, max atom move = 1 5.04505e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32593 | 0.32593 | 0.32593 | 0.0 | 88.35 Neigh | 0.0053172 | 0.0053172 | 0.0053172 | 0.0 | 1.44 Comm | 0.0090048 | 0.0090048 | 0.0090048 | 0.0 | 2.44 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Modify | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.07 Other | | 0.02834 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 1569348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569348 -515.87888 -515.87888 -133.8823 -1028.4124 516.397 110.36851 -515.87888 0 1569400 -515.87949 -515.87949 -6.5680771 -9.8393687 2.3903557 -12.255218 -515.87949 0 1569500 -515.8795 -515.8795 1.9095432 2.1309836 3.1510392 0.44660679 -515.8795 0 1569600 -515.8795 -515.8795 0.068552696 -0.33894738 -0.10762905 0.65223452 -515.8795 0 1569700 -515.8795 -515.8795 0.11547736 0.17312988 0.17661982 -0.0033176042 -515.8795 0 1569789 -515.8795 -515.8795 -0.0049777725 -0.0063493631 -0.0090234438 0.00043948947 -515.8795 0 Loop time of 0.466129 on 1 procs for 441 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 = -515.878875314 -515.879501407 -515.879501407 Force two-norm initial, final = 0.91933 9.05028e-06 Force max component initial, final = 0.811082 7.11375e-06 Final line search alpha, max atom move = 1 7.11375e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39551 | 0.39551 | 0.39551 | 0.0 | 84.85 Neigh | 0.015767 | 0.015767 | 0.015767 | 0.0 | 3.38 Comm | 0.013812 | 0.013812 | 0.013812 | 0.0 | 2.96 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.09 Other | | 0.04053 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 1569789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569789 -515.81564 -515.81564 -98.314353 -1006.9333 495.94662 216.04363 -515.81564 0 1569800 -515.81657 -515.81657 -12.15836 -5.0629872 -21.900918 -9.5111739 -515.81657 0 1569900 -515.81659 -515.81659 -0.020880039 -0.30522927 -0.34582691 0.58841606 -515.81659 0 1570000 -515.81659 -515.81659 -0.00022159624 0.0015454244 -0.0057734896 0.0035632764 -515.81659 0 1570100 -515.81659 -515.81659 -4.0073178e-05 9.0344133e-05 -0.00010032217 -0.0001102415 -515.81659 0 1570200 -515.81659 -515.81659 6.1639632e-07 4.2050494e-07 5.7777638e-07 8.5090762e-07 -515.81659 0 1570240 -515.81659 -515.81659 6.3111698e-08 3.4210385e-07 -1.2338125e-07 -2.93875e-08 -515.81659 0 Loop time of 0.532482 on 1 procs for 451 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 = -515.815643222 -515.816588276 -515.816588276 Force two-norm initial, final = 0.917805 3.07392e-10 Force max component initial, final = 0.794071 2.69875e-10 Final line search alpha, max atom move = 1 2.69875e-10 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47078 | 0.47078 | 0.47078 | 0.0 | 88.41 Neigh | 0.0071859 | 0.0071859 | 0.0071859 | 0.0 | 1.35 Comm | 0.01287 | 0.01287 | 0.01287 | 0.0 | 2.42 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.08 Other | | 0.04114 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20154 ave 20154 max 20154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20154 Ave neighs/atom = 173.741 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 : 1570240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570240 -515.73634 -515.73634 82.788695 -639.9199 488.79205 399.49394 -515.73634 0 1570300 -515.73767 -515.73767 5.0937224 2.88952 7.1959837 5.1956635 -515.73767 0 1570400 -515.73767 -515.73767 -0.21729853 1.2122823 -0.8934318 -0.9707461 -515.73767 0 1570500 -515.73767 -515.73767 1.3861414 2.3981307 1.7690638 -0.0087702266 -515.73767 0 1570600 -515.73767 -515.73767 0.19170562 0.31849276 0.09386498 0.16275913 -515.73767 0 1570700 -515.73767 -515.73767 -0.046920991 -0.05803898 -0.034622684 -0.048101309 -515.73767 0 1570800 -515.73767 -515.73767 0.00027737404 0.00023959329 0.00039407441 0.00019845443 -515.73767 0 1570813 -515.73767 -515.73767 -0.00011686874 -3.1468302e-06 -7.5920709e-05 -0.00027153867 -515.73767 0 Loop time of 0.577867 on 1 procs for 573 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 = -515.736343509 -515.737673368 -515.737673368 Force two-norm initial, final = 0.741736 2.31633e-07 Force max component initial, final = 0.5046 2.14101e-07 Final line search alpha, max atom move = 1 2.14101e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50017 | 0.50017 | 0.50017 | 0.0 | 86.56 Neigh | 0.010629 | 0.010629 | 0.010629 | 0.0 | 1.84 Comm | 0.016243 | 0.016243 | 0.016243 | 0.0 | 2.81 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.09 Other | | 0.05018 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20350 ave 20350 max 20350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20350 Ave neighs/atom = 175.431 Neighbor list builds = 20 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 : 1570813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570813 -515.64953 -515.64953 300.34447 -173.71383 451.6345 623.11273 -515.64953 0 1570900 -515.65119 -515.65119 0.99218615 5.3132665 3.9208231 -6.2575311 -515.65119 0 1571000 -515.6512 -515.6512 2.6565111 3.2062201 1.417597 3.3457162 -515.6512 0 1571100 -515.6512 -515.6512 0.073803797 0.10991986 0.19623225 -0.084740719 -515.6512 0 1571200 -515.6512 -515.6512 -0.052141515 -0.039193852 -0.049898885 -0.067331809 -515.6512 0 1571300 -515.6512 -515.6512 0.00082358516 0.0020014462 0.00020738686 0.00026192237 -515.6512 0 1571400 -515.6512 -515.6512 -4.0228787e-06 -4.8412354e-06 -4.1018739e-06 -3.1255269e-06 -515.6512 0 1571415 -515.6512 -515.6512 2.5323975e-08 -1.218569e-06 1.0974844e-06 1.9705655e-07 -515.6512 0 Loop time of 0.681166 on 1 procs for 602 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 = -515.649528336 -515.651201301 -515.651201301 Force two-norm initial, final = 0.667511 2.4944e-09 Force max component initial, final = 0.491347 9.61072e-10 Final line search alpha, max atom move = 1 9.61072e-10 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56822 | 0.56822 | 0.56822 | 0.0 | 83.42 Neigh | 0.035418 | 0.035418 | 0.035418 | 0.0 | 5.20 Comm | 0.020068 | 0.020068 | 0.020068 | 0.0 | 2.95 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.08 Other | | 0.05674 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20322 ave 20322 max 20322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20322 Ave neighs/atom = 175.19 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 : 1571415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571415 -515.66446 -515.66446 -92.21415 -1.0107353 -38.720884 -236.91083 -515.66446 0 1571500 -515.66461 -515.66461 3.1581604 -0.15314484 7.7052605 1.9223655 -515.66461 0 1571600 -515.66461 -515.66461 -1.4442855 0.37568748 -3.7578483 -0.95069554 -515.66461 0 1571700 -515.66461 -515.66461 -0.78493727 -1.2908254 -1.2851982 0.22121178 -515.66461 0 1571800 -515.66461 -515.66461 0.063343689 0.09366881 0.04517444 0.051187817 -515.66461 0 1571900 -515.66461 -515.66461 -3.4870355e-05 -2.9999875e-05 -0.00010160657 2.6995381e-05 -515.66461 0 1572000 -515.66461 -515.66461 -8.4501355e-06 5.6215327e-07 -8.1747378e-06 -1.7737822e-05 -515.66461 0 1572078 -515.66461 -515.66461 1.7641226e-08 -6.1754243e-09 4.3339209e-09 5.4765182e-08 -515.66461 0 Loop time of 0.672053 on 1 procs for 663 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 = -515.6644626 -515.664607107 -515.664607107 Force two-norm initial, final = 0.200671 7.8332e-11 Force max component initial, final = 0.186833 4.31898e-11 Final line search alpha, max atom move = 1 4.31898e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58434 | 0.58434 | 0.58434 | 0.0 | 86.95 Neigh | 0.0091212 | 0.0091212 | 0.0091212 | 0.0 | 1.36 Comm | 0.018746 | 0.018746 | 0.018746 | 0.0 | 2.79 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.09 Other | | 0.05911 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20322 ave 20322 max 20322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20322 Ave neighs/atom = 175.19 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 : 1572078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572078 -515.5792 -515.5792 431.55156 155.26568 368.49081 770.8982 -515.5792 0 1572100 -515.58076 -515.58076 -20.742593 61.342321 -45.217212 -78.352887 -515.58076 0 1572200 -515.58084 -515.58084 3.7851039 2.7343413 3.2478241 5.3731463 -515.58084 0 1572300 -515.58084 -515.58084 1.4440378 2.6004243 0.75198323 0.97970592 -515.58084 0 1572400 -515.58084 -515.58084 -0.49650862 -0.61893149 0.12637975 -0.99697413 -515.58084 0 1572500 -515.58084 -515.58084 -0.0025368399 -0.0025289609 -0.0025044577 -0.002577101 -515.58084 0 1572600 -515.58084 -515.58084 -4.2895798e-05 -2.0772492e-05 -6.371833e-05 -4.4196571e-05 -515.58084 0 1572639 -515.58084 -515.58084 1.7748395e-05 7.2662392e-06 3.4856414e-05 1.1122531e-05 -515.58084 0 Loop time of 0.582334 on 1 procs for 561 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 = -515.579199945 -515.580844638 -515.580844638 Force two-norm initial, final = 0.721965 2.9497e-08 Force max component initial, final = 0.607927 2.74928e-08 Final line search alpha, max atom move = 1 2.74928e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49086 | 0.49086 | 0.49086 | 0.0 | 84.29 Neigh | 0.024485 | 0.024485 | 0.024485 | 0.0 | 4.20 Comm | 0.016932 | 0.016932 | 0.016932 | 0.0 | 2.91 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.08 Other | | 0.04942 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20322 ave 20322 max 20322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20322 Ave neighs/atom = 175.19 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 : 1572639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572639 -515.51113 -515.51113 402.59311 228.57927 255.65569 723.54437 -515.51113 0 1572700 -515.5122 -515.5122 -15.821436 -15.924816 -11.473058 -20.066435 -515.5122 0 1572800 -515.51222 -515.51222 -1.9430065 -5.5296547 3.3415761 -3.640941 -515.51222 0 1572900 -515.51222 -515.51222 -0.00047618219 -0.0040011 -0.00044738826 0.0030199417 -515.51222 0 1573000 -515.51222 -515.51222 0.00061074077 0.00060114722 0.00061438802 0.00061668708 -515.51222 0 1573100 -515.51222 -515.51222 5.0113402e-09 2.5817304e-07 -1.0087355e-08 -2.3305167e-07 -515.51222 0 1573126 -515.51222 -515.51222 4.6493471e-09 1.5603752e-09 1.7668451e-08 -5.280785e-09 -515.51222 0 Loop time of 0.583014 on 1 procs for 487 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 = -515.511133145 -515.512220804 -515.512220804 Force two-norm initial, final = 0.65397 1.65953e-11 Force max component initial, final = 0.570691 1.39391e-11 Final line search alpha, max atom move = 1 1.39391e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46898 | 0.46898 | 0.46898 | 0.0 | 80.44 Neigh | 0.034532 | 0.034532 | 0.034532 | 0.0 | 5.92 Comm | 0.0364 | 0.0364 | 0.0364 | 0.0 | 6.24 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.08 Other | | 0.04256 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 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 : 1573126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573126 -515.46924 -515.46924 265.73992 158.11985 108.18127 530.91864 -515.46924 0 1573200 -515.46967 -515.46967 2.2621654 0.85190566 2.5176381 3.4169525 -515.46967 0 1573300 -515.46967 -515.46967 0.062457625 1.2619142 -0.42325427 -0.65128707 -515.46967 0 1573368 -515.46967 -515.46967 0.0034959381 -0.049341948 0.093008956 -0.033179193 -515.46967 0 Loop time of 0.249892 on 1 procs for 242 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 = -515.469235491 -515.469672376 -515.469672376 Force two-norm initial, final = 0.454462 8.74555e-05 Force max component initial, final = 0.418839 7.33878e-05 Final line search alpha, max atom move = 1 7.33878e-05 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20283 | 0.20283 | 0.20283 | 0.0 | 81.17 Neigh | 0.01871 | 0.01871 | 0.01871 | 0.0 | 7.49 Comm | 0.0077014 | 0.0077014 | 0.0077014 | 0.0 | 3.08 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.02 Modify | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.08 Other | | 0.0204 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 1573368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573368 -515.45846 -515.45846 137.82706 140.73587 -65.130851 337.87615 -515.45846 0 1573400 -515.4586 -515.4586 -7.7544419 25.012209 -34.319731 -13.955804 -515.4586 0 1573500 -515.45862 -515.45862 -3.4657435 -2.2905516 -0.40131265 -7.7053664 -515.45862 0 1573600 -515.45862 -515.45862 0.15334357 -0.029623918 -0.19587259 0.68552721 -515.45862 0 1573700 -515.45862 -515.45862 0.91853935 0.80476546 1.0408746 0.90997794 -515.45862 0 1573800 -515.45862 -515.45862 -0.0005461324 0.00028300729 0.00052219316 -0.0024435977 -515.45862 0 1573900 -515.45862 -515.45862 -1.8379589e-05 1.8270926e-05 -4.9161708e-05 -2.4247984e-05 -515.45862 0 1574000 -515.45862 -515.45862 -5.3441216e-07 -1.8384182e-07 -8.7589122e-07 -5.4350343e-07 -515.45862 0 1574100 -515.45862 -515.45862 1.4271399e-08 9.0979714e-09 1.8327902e-08 1.5388322e-08 -515.45862 0 1574115 -515.45862 -515.45862 -9.0878734e-09 -5.8828259e-08 2.8348358e-08 3.2162809e-09 -515.45862 0 Loop time of 0.798235 on 1 procs for 747 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 = -515.458457194 -515.458622274 -515.458622274 Force two-norm initial, final = 0.296534 5.18098e-11 Force max component initial, final = 0.266584 4.64159e-11 Final line search alpha, max atom move = 1 4.64159e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69835 | 0.69835 | 0.69835 | 0.0 | 87.49 Neigh | 0.01279 | 0.01279 | 0.01279 | 0.0 | 1.60 Comm | 0.021349 | 0.021349 | 0.021349 | 0.0 | 2.67 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.09 Other | | 0.06488 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4408 ave 4408 max 4408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 1574115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574115 -515.4779 -515.4779 -48.085633 31.813065 -228.86183 52.791868 -515.4779 0 1574200 -515.47816 -515.47816 0.65526022 3.7821194 5.2897979 -7.1061366 -515.47816 0 1574300 -515.47817 -515.47817 0.87643232 0.811998 1.0421134 0.77518554 -515.47817 0 1574400 -515.47817 -515.47817 -1.7721911 -1.8065157 -1.8227981 -1.6872594 -515.47817 0 1574500 -515.47817 -515.47817 -0.12350557 -0.13864547 -0.15876956 -0.073101681 -515.47817 0 1574600 -515.47817 -515.47817 1.0977648e-05 -6.5181216e-06 0.00020671342 -0.00016726236 -515.47817 0 1574602 -515.47817 -515.47817 0.0013944364 0.0014607705 0.0010456571 0.0016768816 -515.47817 0 Loop time of 0.514155 on 1 procs for 487 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 = -515.47790471 -515.478170933 -515.478170933 Force two-norm initial, final = 0.204022 1.94759e-06 Force max component initial, final = 0.180585 1.32307e-06 Final line search alpha, max atom move = 1 1.32307e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42217 | 0.42217 | 0.42217 | 0.0 | 82.11 Neigh | 0.034417 | 0.034417 | 0.034417 | 0.0 | 6.69 Comm | 0.015565 | 0.015565 | 0.015565 | 0.0 | 3.03 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.08 Other | | 0.04149 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1574602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574602 -515.5206 -515.5206 -324.64789 -237.49809 -358.31552 -378.13006 -515.5206 0 1574700 -515.52151 -515.52151 -14.596782 5.9485126 -25.199743 -24.539116 -515.52151 0 1574800 -515.52152 -515.52152 6.4380832 9.9082105 13.672151 -4.2661118 -515.52152 0 1574900 -515.52153 -515.52153 7.0812796 4.1133849 4.5512601 12.579194 -515.52153 0 1575000 -515.52153 -515.52153 -3.8709645 -0.69758586 -10.231062 -0.68424518 -515.52153 0 1575100 -515.52153 -515.52153 -0.64373253 0.20928639 1.1380245 -3.2785085 -515.52153 0 1575200 -515.52153 -515.52153 -0.28205922 -0.11189894 -0.061779105 -0.67249961 -515.52153 0 1575300 -515.52153 -515.52153 0.31172372 0.10334532 0.6008675 0.23095834 -515.52153 0 1575400 -515.52153 -515.52153 -8.2348055e-05 -0.0010917026 -0.00012220488 0.00096686332 -515.52153 0 1575424 -515.52153 -515.52153 -7.8223141e-05 -0.00050373173 0.00019092192 7.814039e-05 -515.52153 0 Loop time of 1.01546 on 1 procs for 822 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 = -515.520601653 -515.521534702 -515.521534702 Force two-norm initial, final = 0.479128 5.29437e-07 Force max component initial, final = 0.298357 3.97418e-07 Final line search alpha, max atom move = 1 3.97418e-07 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83475 | 0.83475 | 0.83475 | 0.0 | 82.20 Neigh | 0.077415 | 0.077415 | 0.077415 | 0.0 | 7.62 Comm | 0.028398 | 0.028398 | 0.028398 | 0.0 | 2.80 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.08 Other | | 0.07395 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 166 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575424 -515.57677 -515.57677 -493.24062 -322.62416 -467.24985 -689.84784 -515.57677 0 1575500 -515.57854 -515.57854 -3.4236263 -6.9233199 -2.3823683 -0.96519073 -515.57854 0 1575600 -515.57857 -515.57857 -0.57682574 -0.39581247 -0.22166259 -1.1130022 -515.57857 0 1575700 -515.57857 -515.57857 0.16047735 0.20235619 0.10782144 0.17125443 -515.57857 0 1575800 -515.57857 -515.57857 -0.00096738539 -0.0022738129 -0.001697262 0.0010689187 -515.57857 0 1575863 -515.57857 -515.57857 0.0012002141 0.0014279167 0.0010186831 0.0011540425 -515.57857 0 Loop time of 0.658386 on 1 procs for 439 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 = -515.576771759 -515.578568016 -515.578568016 Force two-norm initial, final = 0.737232 2.03691e-06 Force max component initial, final = 0.544216 1.12626e-06 Final line search alpha, max atom move = 1 1.12626e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53178 | 0.53178 | 0.53178 | 0.0 | 80.77 Neigh | 0.060822 | 0.060822 | 0.060822 | 0.0 | 9.24 Comm | 0.017651 | 0.017651 | 0.017651 | 0.0 | 2.68 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.08 Other | | 0.04753 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 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 : 1575863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575863 -515.63748 -515.63748 -483.10623 -91.441749 -553.79439 -804.08254 -515.63748 0 1575900 -515.63964 -515.63964 -4.1772115 0.298014 -6.858801 -5.9708475 -515.63964 0 1576000 -515.6397 -515.6397 0.28961004 1.8119562 -3.1136908 2.1705647 -515.6397 0 1576100 -515.6397 -515.6397 0.096639611 -0.024331979 0.046335408 0.26791541 -515.6397 0 1576200 -515.6397 -515.6397 0.0041159771 -0.0033779668 0.0043294093 0.011396489 -515.6397 0 1576300 -515.6397 -515.6397 -6.009508e-06 -5.4543756e-06 -6.2862942e-06 -6.2878542e-06 -515.6397 0 1576400 -515.6397 -515.6397 -4.238598e-08 -1.4057666e-07 -4.2636003e-08 5.6054725e-08 -515.6397 0 1576417 -515.6397 -515.6397 2.1056964e-08 3.3933153e-08 2.1155017e-08 8.0827223e-09 -515.6397 0 Loop time of 0.604532 on 1 procs for 554 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 = -515.637476272 -515.639700154 -515.639700154 Force two-norm initial, final = 0.807735 3.28882e-11 Force max component initial, final = 0.634163 2.67543e-11 Final line search alpha, max atom move = 1 2.67543e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5104 | 0.5104 | 0.5104 | 0.0 | 84.43 Neigh | 0.025284 | 0.025284 | 0.025284 | 0.0 | 4.18 Comm | 0.01751 | 0.01751 | 0.01751 | 0.0 | 2.90 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.09 Other | | 0.05066 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20246 ave 20246 max 20246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20246 Ave neighs/atom = 174.534 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 : 1576417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576417 -515.6943 -515.6943 -359.88896 315.60426 -611.40431 -783.86685 -515.6943 0 1576500 -515.69648 -515.69648 -4.3200055 1.8645835 -10.467695 -4.356905 -515.69648 0 1576600 -515.6965 -515.6965 -0.13835486 0.079129119 -0.5320236 0.037829901 -515.6965 0 1576700 -515.6965 -515.6965 -0.0001337139 -0.0075727033 -0.0086781735 0.015849735 -515.6965 0 1576800 -515.6965 -515.6965 -0.00048530193 -0.00052777449 -0.00038435147 -0.00054377982 -515.6965 0 1576900 -515.6965 -515.6965 -1.6024267e-07 -1.2632908e-07 -1.5234088e-07 -2.0205805e-07 -515.6965 0 1577000 -515.6965 -515.6965 1.253061e-09 -6.1379416e-09 1.2660523e-08 -2.7633983e-09 -515.6965 0 1577004 -515.6965 -515.6965 2.4103195e-09 1.3158648e-09 4.1214875e-09 1.7936061e-09 -515.6965 0 Loop time of 0.676906 on 1 procs for 587 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 = -515.694297526 -515.696504774 -515.696504774 Force two-norm initial, final = 0.851476 4.8981e-12 Force max component initial, final = 0.618051 3.24944e-12 Final line search alpha, max atom move = 1 3.24944e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5617 | 0.5617 | 0.5617 | 0.0 | 82.98 Neigh | 0.035153 | 0.035153 | 0.035153 | 0.0 | 5.19 Comm | 0.020386 | 0.020386 | 0.020386 | 0.0 | 3.01 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.09 Other | | 0.05892 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1577004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577004 -515.73995 -515.73995 -207.09128 692.9412 -637.95616 -676.25888 -515.73995 0 1577100 -515.74183 -515.74183 -0.1604956 -1.3895178 8.4010834 -7.4930524 -515.74183 0 1577200 -515.74185 -515.74185 -0.7906457 -5.8190652 1.6620431 1.785085 -515.74185 0 1577300 -515.74185 -515.74185 -0.079080859 0.62807061 -0.17244923 -0.69286396 -515.74185 0 1577400 -515.74185 -515.74185 -0.046353879 -0.058517865 -0.037388592 -0.043155181 -515.74185 0 1577500 -515.74185 -515.74185 -2.3012302e-05 -0.0014437262 0.0021697101 -0.0007950208 -515.74185 0 1577600 -515.74185 -515.74185 1.6289736e-05 1.608144e-05 1.8208476e-05 1.4579293e-05 -515.74185 0 1577610 -515.74185 -515.74185 3.2060146e-07 2.6449847e-06 -1.050529e-06 -6.3265133e-07 -515.74185 0 Loop time of 0.721811 on 1 procs for 606 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 = -515.739945098 -515.741845762 -515.741845762 Force two-norm initial, final = 0.933025 8.17269e-09 Force max component initial, final = 0.546238 2.08392e-09 Final line search alpha, max atom move = 1 2.08392e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5836 | 0.5836 | 0.5836 | 0.0 | 80.85 Neigh | 0.052899 | 0.052899 | 0.052899 | 0.0 | 7.33 Comm | 0.022408 | 0.022408 | 0.022408 | 0.0 | 3.10 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.08 Other | | 0.06217 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 98 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 : 1577610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577610 -515.76758 -515.76758 -111.63005 797.93997 -663.03631 -469.79382 -515.76758 0 1577700 -515.76874 -515.76874 21.078934 18.363741 40.975838 3.8972236 -515.76874 0 1577800 -515.76876 -515.76876 8.4235336 11.314931 11.405978 2.549692 -515.76876 0 1577900 -515.76877 -515.76877 14.075512 14.450333 14.55351 13.222692 -515.76877 0 1578000 -515.76878 -515.76878 0.59792046 0.060933996 1.4264111 0.30641628 -515.76878 0 1578100 -515.76878 -515.76878 0.078028556 0.31058451 -0.090377337 0.013878493 -515.76878 0 1578200 -515.76878 -515.76878 0.0028719463 0.11916893 -0.24846396 0.13791087 -515.76878 0 1578300 -515.76878 -515.76878 -0.040770462 -0.033031399 -0.057274501 -0.032005485 -515.76878 0 1578400 -515.76878 -515.76878 0.00052656023 0.0015355972 0.0042513301 -0.0042072465 -515.76878 0 1578500 -515.76878 -515.76878 9.0519262e-05 5.7288208e-05 0.00012690603 8.7363545e-05 -515.76878 0 1578563 -515.76878 -515.76878 1.1587516e-08 -8.2844969e-08 1.0689052e-07 1.0716994e-08 -515.76878 0 Loop time of 1.23077 on 1 procs for 953 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 = -515.767575224 -515.768778685 -515.768778685 Force two-norm initial, final = 0.907608 6.73544e-10 Force max component initial, final = 0.628904 2.43444e-10 Final line search alpha, max atom move = 1 2.43444e-10 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91566 | 0.91566 | 0.91566 | 0.0 | 74.40 Neigh | 0.17407 | 0.17407 | 0.17407 | 0.0 | 14.14 Comm | 0.041523 | 0.041523 | 0.041523 | 0.0 | 3.37 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.08 Other | | 0.09837 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 332 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578563 -515.76542 -515.76542 86.0229 776.00008 -671.9318 154.00043 -515.76542 0 1578600 -515.76666 -515.76666 23.898231 16.512195 32.147007 23.035491 -515.76666 0 1578700 -515.76684 -515.76684 -35.255113 -18.610007 -63.341791 -23.813542 -515.76684 0 1578800 -515.76689 -515.76689 -0.051433712 0.34447324 -0.20368452 -0.29508986 -515.76689 0 1578900 -515.76689 -515.76689 -0.0024397869 -0.0035900392 -0.0018486362 -0.0018806854 -515.76689 0 1579000 -515.76689 -515.76689 9.4818891e-05 0.0001975605 0.0001933416 -0.00010644543 -515.76689 0 1579100 -515.76689 -515.76689 -3.3960047e-08 -4.2741289e-08 -1.9875422e-08 -3.9263431e-08 -515.76689 0 1579123 -515.76689 -515.76689 1.900096e-08 2.6340287e-08 1.0954612e-08 1.9707982e-08 -515.76689 0 Loop time of 0.670164 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 = -515.765415896 -515.766892605 -515.766892605 Force two-norm initial, final = 0.832008 3.84076e-11 Force max component initial, final = 0.61154 2.07517e-11 Final line search alpha, max atom move = 1 2.07517e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54877 | 0.54877 | 0.54877 | 0.0 | 81.89 Neigh | 0.042157 | 0.042157 | 0.042157 | 0.0 | 6.29 Comm | 0.020487 | 0.020487 | 0.020487 | 0.0 | 3.06 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.09 Other | | 0.05804 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1579123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579123 -515.72181 -515.72181 363.96674 778.03603 -679.26027 993.12446 -515.72181 0 1579200 -515.7258 -515.7258 -19.180489 -27.923009 17.495304 -47.113762 -515.7258 0 1579300 -515.72583 -515.72583 2.6046923 -3.1493656 6.6411765 4.3222658 -515.72583 0 1579400 -515.72584 -515.72584 0.079042355 0.029347324 0.091322745 0.116457 -515.72584 0 1579500 -515.72584 -515.72584 -0.00023393748 -0.0043505677 -0.0046820995 0.0083308548 -515.72584 0 1579600 -515.72584 -515.72584 -1.3165804e-05 -7.0022175e-05 -4.4464176e-05 7.4988938e-05 -515.72584 0 1579652 -515.72584 -515.72584 -7.2493851e-07 -3.6035938e-07 -1.914224e-07 -1.6230338e-06 -515.72584 0 Loop time of 0.668234 on 1 procs for 529 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 = -515.721807242 -515.725843385 -515.725843385 Force two-norm initial, final = 1.16818 1.95929e-09 Force max component initial, final = 0.782683 1.27895e-09 Final line search alpha, max atom move = 1 1.27895e-09 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52153 | 0.52153 | 0.52153 | 0.0 | 78.05 Neigh | 0.069224 | 0.069224 | 0.069224 | 0.0 | 10.36 Comm | 0.021381 | 0.021381 | 0.021381 | 0.0 | 3.20 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.09 Other | | 0.05542 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 129 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 : 1579652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579652 -515.63416 -515.63416 578.70249 755.86931 -671.25084 1651.489 -515.63416 0 1579700 -515.64207 -515.64207 -136.0203 -207.46377 -58.059072 -142.53806 -515.64207 0 1579800 -515.64251 -515.64251 -12.438638 -11.722261 -14.770865 -10.822788 -515.64251 0 1579900 -515.64251 -515.64251 -0.02041607 0.059726296 -0.025179161 -0.095795343 -515.64251 0 1580000 -515.64251 -515.64251 -0.024970362 -0.14420031 0.3673194 -0.29803018 -515.64251 0 1580100 -515.64251 -515.64251 9.8617283e-06 0.0026323483 -0.0021255999 -0.00047716326 -515.64251 0 1580150 -515.64251 -515.64251 1.6583672e-06 -1.4951918e-06 3.4248248e-05 -2.7777955e-05 -515.64251 0 Loop time of 0.588605 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 = -515.634159252 -515.642508882 -515.642508882 Force two-norm initial, final = 1.59422 3.58496e-08 Force max component initial, final = 1.30187 2.70163e-08 Final line search alpha, max atom move = 1 2.70163e-08 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47984 | 0.47984 | 0.47984 | 0.0 | 81.52 Neigh | 0.040466 | 0.040466 | 0.040466 | 0.0 | 6.87 Comm | 0.017855 | 0.017855 | 0.017855 | 0.0 | 3.03 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.08 Other | | 0.04986 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1580150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580150 -515.51114 -515.51114 686.20533 662.20071 -620.50401 2016.9193 -515.51114 0 1580200 -515.52207 -515.52207 -81.792941 -200.25354 -15.530876 -29.594406 -515.52207 0 1580300 -515.5224 -515.5224 2.9011303 -4.500763 14.414655 -1.2105006 -515.5224 0 1580400 -515.5224 -515.5224 1.3266397 2.4032041 2.5315176 -0.95480249 -515.5224 0 1580500 -515.52241 -515.52241 0.29875853 -0.20379512 0.66865348 0.43141724 -515.52241 0 1580600 -515.52241 -515.52241 0.042508327 0.025793943 0.00042223375 0.10130881 -515.52241 0 1580700 -515.52241 -515.52241 0.0025800774 -0.0042512626 0.0044237992 0.0075676957 -515.52241 0 1580800 -515.52241 -515.52241 0.0060150227 0.011909354 0.0039426626 0.0021930512 -515.52241 0 1580806 -515.52241 -515.52241 0.0022953055 0.00082565624 0.0034167665 0.0026434938 -515.52241 0 Loop time of 0.854902 on 1 procs for 656 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.511141923 -515.522405495 -515.522405495 Force two-norm initial, final = 1.83474 4.24558e-06 Force max component initial, final = 1.59049 2.6961e-06 Final line search alpha, max atom move = 1 2.6961e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69185 | 0.69185 | 0.69185 | 0.0 | 80.93 Neigh | 0.055587 | 0.055587 | 0.055587 | 0.0 | 6.50 Comm | 0.035002 | 0.035002 | 0.035002 | 0.0 | 4.09 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.09 Other | | 0.07155 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20066 ave 20066 max 20066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20066 Ave neighs/atom = 172.983 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 : 1580806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580806 -515.3612 -515.3612 745.96363 514.39825 -516.87007 2240.3627 -515.3612 0 1580900 -515.37424 -515.37424 12.621483 29.092011 0.40202651 8.3704125 -515.37424 0 1581000 -515.37425 -515.37425 -1.1959113 -4.4999005 -1.7927456 2.7049122 -515.37425 0 1581100 -515.37425 -515.37425 0.54500754 0.4970282 0.46044876 0.67754564 -515.37425 0 1581200 -515.37425 -515.37425 -0.13415677 -0.096075614 -0.25706395 -0.049330755 -515.37425 0 1581300 -515.37425 -515.37425 0.0028231613 -0.0076484751 0.0071635588 0.0089544002 -515.37425 0 1581400 -515.37425 -515.37425 0.00012283202 0.0001459315 0.00011331995 0.00010924461 -515.37425 0 1581419 -515.37425 -515.37425 2.4675106e-06 3.3771235e-06 -2.6438555e-05 3.0463963e-05 -515.37425 0 Loop time of 0.730299 on 1 procs for 613 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 = -515.361204057 -515.374250481 -515.374250481 Force two-norm initial, final = 1.96727 5.42858e-08 Force max component initial, final = 1.76734 2.40279e-08 Final line search alpha, max atom move = 1 2.40279e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62095 | 0.62095 | 0.62095 | 0.0 | 85.03 Neigh | 0.024932 | 0.024932 | 0.024932 | 0.0 | 3.41 Comm | 0.020545 | 0.020545 | 0.020545 | 0.0 | 2.81 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.13 Other | | 0.06281 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20062 ave 20062 max 20062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20062 Ave neighs/atom = 172.948 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 : 1581419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581419 -515.19169 -515.19169 747.72758 289.29704 -385.29507 2339.1808 -515.19169 0 1581500 -515.20553 -515.20553 20.922469 45.188748 5.4651631 12.113495 -515.20553 0 1581600 -515.20558 -515.20558 -3.8630187 -7.8804473 0.78830019 -4.496909 -515.20558 0 1581700 -515.20558 -515.20558 1.2532589 2.7602311 0.83641472 0.16313093 -515.20558 0 1581800 -515.20558 -515.20558 -1.1305196 -2.1163718 -0.082666855 -1.1925202 -515.20558 0 1581900 -515.20558 -515.20558 -0.032614691 -0.020618244 -0.040634166 -0.036591661 -515.20558 0 1582000 -515.20558 -515.20558 -0.027625626 -0.0068953687 -0.047486673 -0.028494835 -515.20558 0 1582095 -515.20558 -515.20558 0.00083694609 -0.00038754172 0.0018505581 0.0010478219 -515.20558 0 Loop time of 0.844049 on 1 procs for 676 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 = -515.191689141 -515.205579921 -515.205579921 Force two-norm initial, final = 2.00668 2.23745e-06 Force max component initial, final = 1.84596 1.46099e-06 Final line search alpha, max atom move = 1 1.46099e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69666 | 0.69666 | 0.69666 | 0.0 | 82.54 Neigh | 0.052625 | 0.052625 | 0.052625 | 0.0 | 6.23 Comm | 0.023744 | 0.023744 | 0.023744 | 0.0 | 2.81 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.09 Other | | 0.07016 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 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 : 1582095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582095 -515.01008 -515.01008 689.36721 -12.303459 -256.67632 2337.0814 -515.01008 0 1582100 -515.02115 -515.02115 -976.9264 -908.45261 -901.08159 -1121.245 -515.02115 0 1582200 -515.02396 -515.02396 -9.7180193 -10.363933 -10.814659 -7.9754665 -515.02396 0 1582300 -515.02397 -515.02397 1.0795122 -0.47525569 0.33848493 3.3753074 -515.02397 0 1582400 -515.02397 -515.02397 0.28815532 0.35077997 0.41551155 0.098174439 -515.02397 0 1582500 -515.02397 -515.02397 0.0025599464 0.0021256569 0.0028327293 0.0027214529 -515.02397 0 1582600 -515.02397 -515.02397 7.8343802e-06 7.5620309e-06 -2.7042638e-07 1.6211536e-05 -515.02397 0 1582700 -515.02397 -515.02397 2.1556051e-06 2.2599696e-06 1.8464407e-06 2.360405e-06 -515.02397 0 1582777 -515.02397 -515.02397 -3.9163409e-08 7.4467901e-08 -2.007469e-08 -1.7188344e-07 -515.02397 0 Loop time of 0.846044 on 1 procs for 682 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 = -515.010080514 -515.023965835 -515.023965835 Force two-norm initial, final = 1.98485 1.4911e-10 Force max component initial, final = 1.84492 1.35666e-10 Final line search alpha, max atom move = 1 1.35666e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71216 | 0.71216 | 0.71216 | 0.0 | 84.18 Neigh | 0.035627 | 0.035627 | 0.035627 | 0.0 | 4.21 Comm | 0.024402 | 0.024402 | 0.024402 | 0.0 | 2.88 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.09 Other | | 0.07293 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 1582777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582777 -514.82433 -514.82433 560.9749 -398.42115 -172.92267 2254.2685 -514.82433 0 1582800 -514.83678 -514.83678 -2.5226635 -46.969196 -106.06349 145.4647 -514.83678 0 1582900 -514.83734 -514.83734 -8.7006048 11.590691 -5.4575229 -32.234983 -514.83734 0 1583000 -514.83735 -514.83735 0.74151512 -0.72256227 1.1399044 1.8072033 -514.83735 0 1583100 -514.83735 -514.83735 -0.008367381 -0.01786168 -0.0039836928 -0.0032567697 -514.83735 0 1583139 -514.83735 -514.83735 0.00010392643 -0.0013675652 -0.0029679032 0.0046472477 -514.83735 0 Loop time of 0.459296 on 1 procs for 362 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 = -514.824333751 -514.837350448 -514.837350448 Force two-norm initial, final = 1.93789 1.34103e-05 Force max component initial, final = 1.78009 3.66902e-06 Final line search alpha, max atom move = 1 3.66902e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36324 | 0.36324 | 0.36324 | 0.0 | 79.09 Neigh | 0.03606 | 0.03606 | 0.03606 | 0.0 | 7.85 Comm | 0.013858 | 0.013858 | 0.013858 | 0.0 | 3.02 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.09 Other | | 0.04565 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4392 ave 4392 max 4392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1583139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583139 -514.64289 -514.64289 446.07462 -717.22334 -121.02254 2176.4697 -514.64289 0 1583200 -514.65488 -514.65488 -70.341091 -76.200068 -115.79579 -19.027415 -514.65488 0 1583300 -514.65498 -514.65498 0.93691028 0.78350131 1.0049987 1.0222308 -514.65498 0 1583400 -514.65498 -514.65498 -0.00081943167 0.0091740366 0.020218596 -0.031850928 -514.65498 0 1583500 -514.65498 -514.65498 0.009555838 0.021305893 0.016963245 -0.0096016237 -514.65498 0 1583600 -514.65498 -514.65498 0.0005088036 0.00058958272 0.00084521004 9.1618047e-05 -514.65498 0 1583604 -514.65498 -514.65498 -0.00072887662 -0.0006744562 -0.00077339948 -0.00073877418 -514.65498 0 Loop time of 0.572316 on 1 procs for 465 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 = -514.642888991 -514.65498102 -514.65498102 Force two-norm initial, final = 1.92585 1.00057e-06 Force max component initial, final = 1.7191 6.10953e-07 Final line search alpha, max atom move = 1 6.10953e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46597 | 0.46597 | 0.46597 | 0.0 | 81.42 Neigh | 0.033704 | 0.033704 | 0.033704 | 0.0 | 5.89 Comm | 0.026411 | 0.026411 | 0.026411 | 0.0 | 4.61 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.08 Other | | 0.04564 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 66 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 : 1583604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583604 -514.47781 -514.47781 460.49456 -752.3412 -57.217078 2191.042 -514.47781 0 1583700 -514.48981 -514.48981 -5.3109221 1.6273526 -7.1967254 -10.363394 -514.48981 0 1583800 -514.48984 -514.48984 4.9489412 5.2396311 4.4544888 5.1527039 -514.48984 0 1583900 -514.48984 -514.48984 -3.4732489 -5.9256183 -4.9923956 0.49826718 -514.48984 0 1584000 -514.48984 -514.48984 1.00106 1.3386808 2.7469286 -1.0824293 -514.48984 0 1584100 -514.48984 -514.48984 -0.33060629 -0.20882629 -0.4920509 -0.29094168 -514.48984 0 1584200 -514.48984 -514.48984 -0.1393598 -0.23440473 -0.10242635 -0.081248323 -514.48984 0 1584217 -514.48984 -514.48984 0.14738944 0.043180057 0.1896027 0.20938557 -514.48984 0 Loop time of 0.780168 on 1 procs for 613 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 = -514.477812308 -514.48984355 -514.48984355 Force two-norm initial, final = 1.93495 0.000233617 Force max component initial, final = 1.73103 0.000165397 Final line search alpha, max atom move = 1 0.000165397 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62502 | 0.62502 | 0.62502 | 0.0 | 80.11 Neigh | 0.065887 | 0.065887 | 0.065887 | 0.0 | 8.45 Comm | 0.024034 | 0.024034 | 0.024034 | 0.0 | 3.08 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.09 Other | | 0.06441 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 119 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 : 1584217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584217 -514.34334 -514.34334 514.01776 -564.01697 -8.7121031 2114.7824 -514.34334 0 1584300 -514.3541 -514.3541 -50.759678 -31.64241 -39.781842 -80.854781 -514.3541 0 1584400 -514.35421 -514.35421 7.3758649 9.899719 10.504145 1.723731 -514.35421 0 1584500 -514.35422 -514.35422 -1.7047566 -4.7647904 -4.526462 4.1769827 -514.35422 0 1584600 -514.35422 -514.35422 0.10607076 0.79460123 -0.22147203 -0.25491692 -514.35422 0 1584700 -514.35422 -514.35422 1.1953214 0.5512962 1.6182841 1.4163837 -514.35422 0 1584800 -514.35422 -514.35422 0.21949775 0.35695003 0.139901 0.16164221 -514.35422 0 1584900 -514.35422 -514.35422 0.53578374 0.22932204 0.60953367 0.7684955 -514.35422 0 1584930 -514.35422 -514.35422 -0.01820436 0.0085339775 -0.054982056 -0.0081650014 -514.35422 0 Loop time of 0.954425 on 1 procs for 713 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 = -514.343336171 -514.354221586 -514.354221586 Force two-norm initial, final = 1.82594 6.75296e-05 Force max component initial, final = 1.67131 4.34633e-05 Final line search alpha, max atom move = 1 4.34633e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70321 | 0.70321 | 0.70321 | 0.0 | 73.68 Neigh | 0.1423 | 0.1423 | 0.1423 | 0.0 | 14.91 Comm | 0.032609 | 0.032609 | 0.032609 | 0.0 | 3.42 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.08 Other | | 0.07538 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 278 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584930 -514.2411 -514.2411 408.41618 -431.56608 -26.554552 1683.3692 -514.2411 0 1585000 -514.24856 -514.24856 15.283643 31.321677 -0.75063947 15.279892 -514.24856 0 1585100 -514.24866 -514.24866 -12.819907 -30.783379 -20.173995 12.497653 -514.24866 0 1585200 -514.24868 -514.24868 -21.427127 -9.2143762 -13.326182 -41.740823 -514.24868 0 1585300 -514.24869 -514.24869 1.5122261 2.1778323 0.52423388 1.8346123 -514.24869 0 1585400 -514.24869 -514.24869 -0.079013908 -0.05375915 0.030965432 -0.214248 -514.24869 0 1585500 -514.24869 -514.24869 -0.087993075 -0.035165632 0.024973887 -0.25378748 -514.24869 0 1585600 -514.24869 -514.24869 -0.098670866 -0.18993409 -0.035527337 -0.070551169 -514.24869 0 1585700 -514.24869 -514.24869 -0.00033934293 -0.0025766924 0.0019742499 -0.00041558628 -514.24869 0 1585800 -514.24869 -514.24869 0.00032511735 -1.8543565e-05 0.00078882259 0.00020507302 -514.24869 0 1585900 -514.24869 -514.24869 -2.0261934e-05 -5.429813e-06 -3.3015997e-05 -2.2339992e-05 -514.24869 0 1585989 -514.24869 -514.24869 1.2358289e-09 -3.2375053e-08 5.5929847e-08 -1.9847307e-08 -514.24869 0 Loop time of 1.36314 on 1 procs for 1059 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 = -514.241102947 -514.248693103 -514.248693103 Force two-norm initial, final = 1.45785 8.23992e-11 Force max component initial, final = 1.33086 4.42271e-11 Final line search alpha, max atom move = 1 4.42271e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0579 | 1.0579 | 1.0579 | 0.0 | 77.60 Neigh | 0.14824 | 0.14824 | 0.14824 | 0.0 | 10.87 Comm | 0.044036 | 0.044036 | 0.044036 | 0.0 | 3.23 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.08 Other | | 0.1117 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 280 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585989 -514.16154 -514.16154 240.46448 -337.50075 -54.937483 1113.8317 -514.16154 0 1586000 -514.16477 -514.16477 43.912343 -13.965302 108.16546 37.536871 -514.16477 0 1586100 -514.16523 -514.16523 -7.3290232 -5.6967825 10.319629 -26.609916 -514.16523 0 1586200 -514.16525 -514.16525 1.0088134 0.15303745 -0.21580841 3.089211 -514.16525 0 1586300 -514.16525 -514.16525 1.255309 0.29666432 3.3322291 0.13703356 -514.16525 0 1586400 -514.16525 -514.16525 0.0024517132 -0.0018348951 0.020337162 -0.011147127 -514.16525 0 1586500 -514.16525 -514.16525 5.3216279e-05 -0.00085183162 -0.00080163358 0.001813114 -514.16525 0 1586600 -514.16525 -514.16525 7.4650235e-07 5.2690808e-07 5.3404369e-07 1.1785553e-06 -514.16525 0 1586700 -514.16525 -514.16525 1.1604859e-08 3.9275673e-07 -1.1670922e-07 -2.4123294e-07 -514.16525 0 1586716 -514.16525 -514.16525 -1.7585148e-08 -5.3707099e-08 1.4336371e-08 -1.3384716e-08 -514.16525 0 Loop time of 0.852367 on 1 procs for 727 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 = -514.161544445 -514.165246131 -514.165246131 Force two-norm initial, final = 0.987067 5.14287e-11 Force max component initial, final = 0.880847 4.2485e-11 Final line search alpha, max atom move = 1 4.2485e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71803 | 0.71803 | 0.71803 | 0.0 | 84.24 Neigh | 0.039114 | 0.039114 | 0.039114 | 0.0 | 4.59 Comm | 0.02424 | 0.02424 | 0.02424 | 0.0 | 2.84 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.09 Other | | 0.07008 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 1586716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586716 -514.09571 -514.09571 160.06546 -171.36273 -29.415574 680.97469 -514.09571 0 1586800 -514.09753 -514.09753 3.2539482 2.33819 5.5953887 1.8282658 -514.09753 0 1586900 -514.09753 -514.09753 -0.024348402 -1.4212816 0.14057397 1.2076624 -514.09753 0 1587000 -514.09753 -514.09753 -0.0017028749 0.023170288 -0.019863027 -0.0084158852 -514.09753 0 1587066 -514.09753 -514.09753 -0.0021338884 -2.7896176e-05 -0.0048793089 -0.0014944601 -514.09753 0 Loop time of 0.391084 on 1 procs for 350 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 = -514.095711779 -514.097529628 -514.097529628 Force two-norm initial, final = 0.614891 5.00981e-06 Force max component initial, final = 0.538623 3.8596e-06 Final line search alpha, max atom move = 1 3.8596e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32213 | 0.32213 | 0.32213 | 0.0 | 82.37 Neigh | 0.022745 | 0.022745 | 0.022745 | 0.0 | 5.82 Comm | 0.011741 | 0.011741 | 0.011741 | 0.0 | 3.00 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.08 Other | | 0.03408 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 1587066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587066 -514.04523 -514.04523 184.23353 75.562105 20.604897 456.53358 -514.04523 0 1587100 -514.04621 -514.04621 7.4300881 3.9701288 21.613712 -3.2935767 -514.04621 0 1587200 -514.04623 -514.04623 -0.077932974 0.87881351 0.75164955 -1.864262 -514.04623 0 1587300 -514.04623 -514.04623 -0.037296767 -0.0019082491 -0.15249667 0.042514622 -514.04623 0 1587400 -514.04623 -514.04623 -0.0053085667 -0.0031211051 -0.005564693 -0.0072399021 -514.04623 0 1587500 -514.04623 -514.04623 9.4478184e-06 1.3856423e-05 4.405043e-06 1.0081989e-05 -514.04623 0 1587562 -514.04623 -514.04623 -4.0259711e-08 -1.044845e-07 8.7315617e-09 -2.5026195e-08 -514.04623 0 Loop time of 0.54483 on 1 procs for 496 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 = -514.045230671 -514.04623139 -514.04623139 Force two-norm initial, final = 0.417141 9.60736e-11 Force max component initial, final = 0.36114 8.26586e-11 Final line search alpha, max atom move = 1 8.26586e-11 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46676 | 0.46676 | 0.46676 | 0.0 | 85.67 Neigh | 0.013738 | 0.013738 | 0.013738 | 0.0 | 2.52 Comm | 0.015555 | 0.015555 | 0.015555 | 0.0 | 2.85 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.09 Other | | 0.04819 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 1587562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587562 -514.01455 -514.01455 177.66028 208.80925 44.769682 279.4019 -514.01455 0 1587600 -514.01498 -514.01498 -2.3796342 -0.12883356 -3.177262 -3.832807 -514.01498 0 1587700 -514.01498 -514.01498 0.73246269 0.47258934 1.4483458 0.27645297 -514.01498 0 1587800 -514.01498 -514.01498 0.2430537 0.41149325 -0.17746873 0.4951366 -514.01498 0 1587872 -514.01498 -514.01498 0.11291578 0.17601658 0.064627632 0.098103122 -514.01498 0 Loop time of 0.32703 on 1 procs for 310 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 = -514.014551115 -514.014983744 -514.014983744 Force two-norm initial, final = 0.307276 0.000227751 Force max component initial, final = 0.221047 0.000139258 Final line search alpha, max atom move = 1 0.000139258 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28142 | 0.28142 | 0.28142 | 0.0 | 86.05 Neigh | 0.0067894 | 0.0067894 | 0.0067894 | 0.0 | 2.08 Comm | 0.0096762 | 0.0096762 | 0.0096762 | 0.0 | 2.96 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.09 Other | | 0.02879 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 1587872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587872 -514.0065 -514.0065 53.505167 91.036656 1.5822995 67.896546 -514.0065 0 1587900 -514.00658 -514.00658 -2.5872227 -0.47993051 -1.8358807 -5.445857 -514.00658 0 1588000 -514.00658 -514.00658 0.16140863 -1.0917041 1.2112534 0.36467654 -514.00658 0 1588100 -514.00658 -514.00658 -0.008358279 -0.52250899 0.35300129 0.14443286 -514.00658 0 1588200 -514.00658 -514.00658 -0.16084795 -0.23280352 0.053931752 -0.30367207 -514.00658 0 1588300 -514.00658 -514.00658 0.00039028505 -0.0008178745 0.0015079742 0.00048075549 -514.00658 0 1588400 -514.00658 -514.00658 2.4419574e-06 1.565432e-06 1.3140837e-06 4.4463564e-06 -514.00658 0 1588500 -514.00658 -514.00658 -4.1795271e-09 -1.4526023e-08 4.1974773e-09 -2.2100356e-09 -514.00658 0 1588504 -514.00658 -514.00658 -6.6535743e-09 -4.3427743e-09 -5.2616116e-09 -1.0356337e-08 -514.00658 0 Loop time of 0.633078 on 1 procs for 632 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 = -514.006502951 -514.006583748 -514.006583748 Force two-norm initial, final = 0.107601 1.04835e-11 Force max component initial, final = 0.0720314 8.19456e-12 Final line search alpha, max atom move = 1 8.19456e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55654 | 0.55654 | 0.55654 | 0.0 | 87.91 Neigh | 0.0024002 | 0.0024002 | 0.0024002 | 0.0 | 0.38 Comm | 0.017264 | 0.017264 | 0.017264 | 0.0 | 2.73 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.09 Other | | 0.05618 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 1588504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588504 -514.02151 -514.02151 -132.53751 -138.13049 -70.394779 -189.08726 -514.02151 0 1588600 -514.02168 -514.02168 -1.7831175 0.83822013 -3.1057052 -3.0818675 -514.02168 0 1588700 -514.02168 -514.02168 -1.181002 -0.22973296 -2.9881884 -0.3250847 -514.02168 0 1588800 -514.02168 -514.02168 -0.48455615 0.36116691 -0.46623482 -1.3486005 -514.02168 0 1588900 -514.02168 -514.02168 0.4479652 0.30007255 0.36408845 0.6797346 -514.02168 0 1589000 -514.02168 -514.02168 0.0035074401 -0.0016285677 0.023402487 -0.011251599 -514.02168 0 1589039 -514.02168 -514.02168 -0.004592285 -0.019168799 0.0087452051 -0.0033532614 -514.02168 0 Loop time of 0.708111 on 1 procs for 535 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 = -514.021508781 -514.021678665 -514.021678665 Force two-norm initial, final = 0.209283 1.74018e-05 Force max component initial, final = 0.149618 1.5167e-05 Final line search alpha, max atom move = 1 1.5167e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5874 | 0.5874 | 0.5874 | 0.0 | 82.95 Neigh | 0.042214 | 0.042214 | 0.042214 | 0.0 | 5.96 Comm | 0.021798 | 0.021798 | 0.021798 | 0.0 | 3.08 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.08 Other | | 0.05605 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 1589039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589039 -514.05861 -514.05861 -226.98558 -206.30908 -80.008838 -394.63883 -514.05861 0 1589100 -514.05925 -514.05925 0.99585068 18.557211 -19.377902 3.8082427 -514.05925 0 1589200 -514.05926 -514.05926 0.50083458 -0.44888154 3.5154694 -1.5640842 -514.05926 0 1589300 -514.05926 -514.05926 -1.8586478 -3.557296 -1.1786423 -0.84000505 -514.05926 0 1589400 -514.05926 -514.05926 -0.0019532899 -0.10641708 0.10880191 -0.0082447017 -514.05926 0 1589500 -514.05926 -514.05926 0.0032257094 0.001337164 0.0018744674 0.0064654967 -514.05926 0 1589539 -514.05926 -514.05926 9.4570169e-05 0.0016541029 0.00099416597 -0.0023645584 -514.05926 0 Loop time of 0.482121 on 1 procs for 500 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 = -514.058610478 -514.059257861 -514.059257861 Force two-norm initial, final = 0.389231 2.45973e-06 Force max component initial, final = 0.312237 1.87065e-06 Final line search alpha, max atom move = 1 1.87065e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4157 | 0.4157 | 0.4157 | 0.0 | 86.22 Neigh | 0.010627 | 0.010627 | 0.010627 | 0.0 | 2.20 Comm | 0.013639 | 0.013639 | 0.013639 | 0.0 | 2.83 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.09 Other | | 0.04163 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 1589539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589539 -514.11457 -514.11457 -231.35102 -66.074861 -27.942982 -600.03523 -514.11457 0 1589600 -514.1159 -514.1159 7.7768994 -14.195301 42.386907 -4.8609082 -514.1159 0 1589700 -514.11591 -514.11591 -0.48623669 -0.46338166 -0.62662868 -0.36869972 -514.11591 0 1589800 -514.11591 -514.11591 -0.76545047 -1.1207581 -0.41890442 -0.75668884 -514.11591 0 1589900 -514.11591 -514.11591 -0.02560379 0.5543439 0.1119761 -0.74313138 -514.11591 0 1590000 -514.11591 -514.11591 0.020661458 0.01852443 0.027760087 0.015699856 -514.11591 0 1590046 -514.11591 -514.11591 0.0048917765 0.030422941 -0.019893097 0.0041454851 -514.11591 0 Loop time of 0.815744 on 1 procs for 507 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 = -514.114570883 -514.115909734 -514.115909734 Force two-norm initial, final = 0.524728 3.07261e-05 Force max component initial, final = 0.474679 2.40642e-05 Final line search alpha, max atom move = 1 2.40642e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69436 | 0.69436 | 0.69436 | 0.0 | 85.12 Neigh | 0.037361 | 0.037361 | 0.037361 | 0.0 | 4.58 Comm | 0.015823 | 0.015823 | 0.015823 | 0.0 | 1.94 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.06 Other | | 0.06762 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 1590046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590046 -514.18578 -514.18578 -189.55845 194.3999 39.017377 -802.09263 -514.18578 0 1590100 -514.18797 -514.18797 -6.4478687 -35.804839 -7.042199 23.503432 -514.18797 0 1590200 -514.18802 -514.18802 2.2746957 -7.7103764 12.845337 1.6891262 -514.18802 0 1590300 -514.18802 -514.18802 1.357854 1.394175 1.5358967 1.1434905 -514.18802 0 1590400 -514.18802 -514.18802 -0.21117595 -0.29701507 -0.14014699 -0.19636578 -514.18802 0 1590500 -514.18802 -514.18802 -0.036057198 0.10259333 -0.26029004 0.049525122 -514.18802 0 1590600 -514.18802 -514.18802 -0.00061825899 -0.0039069444 0.0028933533 -0.00084118589 -514.18802 0 1590700 -514.18802 -514.18802 -9.2602189e-05 -9.9119198e-05 -9.7661787e-05 -8.1025581e-05 -514.18802 0 1590800 -514.18802 -514.18802 7.5037835e-08 3.3362433e-06 5.0632459e-06 -8.1743757e-06 -514.18802 0 1590870 -514.18802 -514.18802 -2.2290343e-08 -1.4815682e-08 -2.8356528e-08 -2.3698819e-08 -514.18802 0 Loop time of 1.0793 on 1 procs for 824 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 = -514.185779153 -514.188021569 -514.188021569 Force two-norm initial, final = 0.70748 4.04351e-11 Force max component initial, final = 0.634428 2.24267e-11 Final line search alpha, max atom move = 1 2.24267e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83405 | 0.83405 | 0.83405 | 0.0 | 77.28 Neigh | 0.074802 | 0.074802 | 0.074802 | 0.0 | 6.93 Comm | 0.036638 | 0.036638 | 0.036638 | 0.0 | 3.39 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.07 Other | | 0.133 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 1590870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590870 -514.27179 -514.27179 -219.62714 391.61733 64.232495 -1114.7312 -514.27179 0 1590900 -514.27562 -514.27562 -88.418416 -129.45934 -26.598171 -109.19774 -514.27562 0 1591000 -514.27594 -514.27594 7.0548265 15.175545 15.63751 -9.6485752 -514.27594 0 1591100 -514.27596 -514.27596 -7.8031007 -16.593696 -11.680479 4.8648724 -514.27596 0 1591200 -514.27597 -514.27597 -6.040677 -4.5167753 -5.1896954 -8.4155604 -514.27597 0 1591300 -514.27597 -514.27597 -0.81789937 -1.0788061 -0.4353629 -0.93952909 -514.27597 0 1591400 -514.27597 -514.27597 -0.001401851 -0.034957742 -0.071912026 0.10266421 -514.27597 0 1591435 -514.27597 -514.27597 -0.00017180981 0.00034644303 0.00053245232 -0.0013943248 -514.27597 0 Loop time of 1.30683 on 1 procs for 565 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 = -514.271788097 -514.275969904 -514.275969904 Force two-norm initial, final = 0.997817 3.08729e-06 Force max component initial, final = 0.881591 1.10279e-06 Final line search alpha, max atom move = 1 1.10279e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0471 | 1.0471 | 1.0471 | 0.0 | 80.12 Neigh | 0.13172 | 0.13172 | 0.13172 | 0.0 | 10.08 Comm | 0.035283 | 0.035283 | 0.035283 | 0.0 | 2.70 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.04 Other | | 0.0921 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 Neighbor list builds = 168 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591435 -514.3796 -514.3796 -385.11285 475.74554 9.7288078 -1640.8129 -514.3796 0 1591500 -514.38766 -514.38766 101.18685 161.83353 201.46738 -59.740354 -514.38766 0 1591600 -514.38793 -514.38793 17.689931 -10.176985 -0.95521661 64.201994 -514.38793 0 1591700 -514.38799 -514.38799 13.15896 1.8993327 1.6992288 35.878319 -514.38799 0 1591800 -514.38801 -514.38801 0.98551216 6.151755 -21.868943 18.673724 -514.38801 0 1591900 -514.38802 -514.38802 -0.48544345 -1.0303078 -5.9092442 5.4832215 -514.38802 0 1592000 -514.38802 -514.38802 0.14693967 0.19840568 -0.21646196 0.45887527 -514.38802 0 1592100 -514.38802 -514.38802 0.28143459 0.26510534 0.31260388 0.26659455 -514.38802 0 1592200 -514.38802 -514.38802 -0.00053152906 0.00023250907 0.0011270759 -0.0029541722 -514.38802 0 1592300 -514.38802 -514.38802 -6.3589111e-05 3.8811893e-05 6.9158436e-05 -0.00029873766 -514.38802 0 1592384 -514.38802 -514.38802 -2.5894158e-06 -4.6153471e-06 -1.7692876e-07 -2.9759716e-06 -514.38802 0 Loop time of 2.18918 on 1 procs for 949 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 = -514.379601333 -514.388019468 -514.388019468 Force two-norm initial, final = 1.4269 4.49765e-09 Force max component initial, final = 1.29739 3.64746e-09 Final line search alpha, max atom move = 1 3.64746e-09 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3518 | 1.3518 | 1.3518 | 0.0 | 61.75 Neigh | 0.6444 | 0.6444 | 0.6444 | 0.0 | 29.44 Comm | 0.066816 | 0.066816 | 0.066816 | 0.0 | 3.05 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.05 Other | | 0.1249 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20070 ave 20070 max 20070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20070 Ave neighs/atom = 173.017 Neighbor list builds = 616 Dangerous builds = 551 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592384 -514.52136 -514.52136 -490.70167 591.0185 -13.685866 -2049.4377 -514.52136 0 1592400 -514.53189 -514.53189 46.406539 71.254689 53.512068 14.45286 -514.53189 0 1592500 -514.53301 -514.53301 -5.2643052 -57.521466 -38.313953 80.042503 -514.53301 0 1592600 -514.53315 -514.53315 -15.227291 -21.779669 -24.71174 0.80953497 -514.53315 0 1592700 -514.53317 -514.53317 -7.512814 -12.105914 -11.405715 0.97318722 -514.53317 0 1592800 -514.53317 -514.53317 -1.0646645 3.456538 -4.9662132 -1.6843183 -514.53317 0 1592900 -514.53317 -514.53317 -0.37525103 0.77769359 0.069524297 -1.972971 -514.53317 0 1593000 -514.53317 -514.53317 0.053074795 0.071011553 -0.010207673 0.098420506 -514.53317 0 1593100 -514.53317 -514.53317 -0.0013662481 0.0033899764 0.0039718683 -0.011460589 -514.53317 0 1593200 -514.53317 -514.53317 -4.3372333e-08 5.5736902e-07 1.0826395e-07 -7.9574997e-07 -514.53317 0 1593266 -514.53317 -514.53317 1.0442867e-07 3.4080388e-08 1.3706717e-07 1.4213846e-07 -514.53317 0 Loop time of 1.88877 on 1 procs for 882 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 = -514.521355676 -514.533173237 -514.533173237 Force two-norm initial, final = 1.77202 1.61785e-10 Force max component initial, final = 1.61992 1.12363e-10 Final line search alpha, max atom move = 1 1.12363e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3066 | 1.3066 | 1.3066 | 0.0 | 69.18 Neigh | 0.36566 | 0.36566 | 0.36566 | 0.0 | 19.36 Comm | 0.064697 | 0.064697 | 0.064697 | 0.0 | 3.43 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.06 Other | | 0.1505 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 Neighbor list builds = 430 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593266 -514.69731 -514.69731 -507.37464 678.76978 33.340669 -2234.2344 -514.69731 0 1593300 -514.70957 -514.70957 97.116474 55.740687 72.943159 162.66558 -514.70957 0 1593400 -514.71039 -514.71039 -26.665449 -4.5615866 -18.557346 -56.877413 -514.71039 0 1593500 -514.71043 -514.71043 -0.30917573 -0.45712493 -0.76139393 0.29099168 -514.71043 0 1593600 -514.71043 -514.71043 0.614254 0.64863701 0.31512199 0.87900301 -514.71043 0 1593700 -514.71043 -514.71043 0.00088970444 0.0068687174 -0.001707126 -0.0024924781 -514.71043 0 1593718 -514.71043 -514.71043 0.0034218684 0.0065559526 0.0042681156 -0.00055846287 -514.71043 0 Loop time of 0.848531 on 1 procs for 452 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 = -514.697305339 -514.710429307 -514.710429307 Force two-norm initial, final = 1.93699 6.66736e-06 Force max component initial, final = 1.76526 5.17633e-06 Final line search alpha, max atom move = 1 5.17633e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6772 | 0.6772 | 0.6772 | 0.0 | 79.81 Neigh | 0.068677 | 0.068677 | 0.068677 | 0.0 | 8.09 Comm | 0.032762 | 0.032762 | 0.032762 | 0.0 | 3.86 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.06 Other | | 0.06924 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 118 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 : 1593718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593718 -514.89588 -514.89588 -513.78657 581.65661 124.80435 -2247.8207 -514.89588 0 1593800 -514.90907 -514.90907 -18.834386 23.47128 50.607188 -130.58163 -514.90907 0 1593900 -514.9093 -514.9093 18.841772 13.112314 14.828361 28.584641 -514.9093 0 1594000 -514.90931 -514.90931 9.070631 4.3400377 10.888739 11.983116 -514.90931 0 1594100 -514.90931 -514.90931 -0.62368935 -0.5218636 -0.60152005 -0.74768439 -514.90931 0 1594200 -514.90931 -514.90931 -0.087679784 -0.066871077 -0.064148615 -0.13201966 -514.90931 0 1594300 -514.90931 -514.90931 -0.03213245 -0.040738075 -0.11558212 0.059922842 -514.90931 0 1594400 -514.90931 -514.90931 -0.01398315 0.034858865 -0.041355379 -0.035452936 -514.90931 0 1594430 -514.90931 -514.90931 -0.0012961235 -0.014576712 -0.014524122 0.025212464 -514.90931 0 Loop time of 1.62338 on 1 procs for 712 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 = -514.895877915 -514.909311402 -514.909311402 Force two-norm initial, final = 1.93741 2.65961e-05 Force max component initial, final = 1.77534 1.99178e-05 Final line search alpha, max atom move = 1 1.99178e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2036 | 1.2036 | 1.2036 | 0.0 | 74.14 Neigh | 0.24171 | 0.24171 | 0.24171 | 0.0 | 14.89 Comm | 0.047571 | 0.047571 | 0.047571 | 0.0 | 2.93 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.05 Other | | 0.1296 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 235 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594430 -515.10469 -515.10469 -553.68095 317.89274 227.57765 -2206.5132 -515.10469 0 1594500 -515.11816 -515.11816 -35.996825 -114.24827 -1.0430692 7.3008624 -515.11816 0 1594600 -515.1183 -515.1183 -7.1546799 -8.3426743 -20.338993 7.217628 -515.1183 0 1594700 -515.11831 -515.11831 9.7183442 10.792228 12.354323 6.0084819 -515.11831 0 1594800 -515.11831 -515.11831 -0.36140791 -0.23465636 -0.25450297 -0.59506439 -515.11831 0 1594900 -515.11831 -515.11831 -0.45129698 -0.51103043 0.014402693 -0.85726321 -515.11831 0 1595000 -515.11831 -515.11831 -0.42838212 0.22993011 -0.88972295 -0.62535352 -515.11831 0 1595100 -515.11831 -515.11831 -0.059711805 -0.063433473 -0.025341778 -0.090360162 -515.11831 0 1595200 -515.11831 -515.11831 -0.15271579 -0.11791901 -0.14630707 -0.19392128 -515.11831 0 1595300 -515.11831 -515.11831 -0.00013682906 -0.00014622957 -0.00010323893 -0.00016101869 -515.11831 0 1595400 -515.11831 -515.11831 -3.6728159e-06 -1.5769476e-05 -2.3056603e-06 7.0566888e-06 -515.11831 0 1595453 -515.11831 -515.11831 3.97476e-09 -1.4719685e-08 5.4589647e-09 2.1185e-08 -515.11831 0 Loop time of 1.7725 on 1 procs for 1023 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 = -515.104693119 -515.118307635 -515.118307635 Force two-norm initial, final = 1.88173 1.24953e-10 Force max component initial, final = 1.74217 4.96683e-11 Final line search alpha, max atom move = 1 4.96683e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4857 | 1.4857 | 1.4857 | 0.0 | 83.82 Neigh | 0.10694 | 0.10694 | 0.10694 | 0.0 | 6.03 Comm | 0.041246 | 0.041246 | 0.041246 | 0.0 | 2.33 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.07 Other | | 0.1372 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20114 ave 20114 max 20114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20114 Ave neighs/atom = 173.397 Neighbor list builds = 159 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595453 -515.31282 -515.31282 -552.4087 61.617424 360.19926 -2079.0428 -515.31282 0 1595500 -515.3257 -515.3257 -36.647521 -103.26618 -72.642059 65.965673 -515.3257 0 1595600 -515.32586 -515.32586 -6.9870067 -19.428052 0.52362992 -2.0565982 -515.32586 0 1595700 -515.32586 -515.32586 0.90847709 0.83737355 -0.026386606 1.9144443 -515.32586 0 1595800 -515.32586 -515.32586 0.18649255 0.14256552 0.29089159 0.12602052 -515.32586 0 1595900 -515.32586 -515.32586 0.00047839333 -0.00028224537 0.0013501311 0.00036729429 -515.32586 0 1595917 -515.32586 -515.32586 -0.00010946397 2.0265744e-05 -0.00045981061 0.00011115295 -515.32586 0 Loop time of 0.631249 on 1 procs for 464 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 = -515.312818923 -515.325861477 -515.325861477 Force two-norm initial, final = 1.78406 7.59677e-07 Force max component initial, final = 1.64106 3.62819e-07 Final line search alpha, max atom move = 1 3.62819e-07 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50189 | 0.50189 | 0.50189 | 0.0 | 79.51 Neigh | 0.0568 | 0.0568 | 0.0568 | 0.0 | 9.00 Comm | 0.019021 | 0.019021 | 0.019021 | 0.0 | 3.01 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.08 Other | | 0.05291 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 1595917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595917 -515.50856 -515.50856 -496.39951 -116.21752 509.72718 -1882.7082 -515.50856 0 1596000 -515.52008 -515.52008 -7.8001173 -23.95639 13.118157 -12.56212 -515.52008 0 1596100 -515.5201 -515.5201 6.2899063 7.0179988 7.9891799 3.8625401 -515.5201 0 1596200 -515.5201 -515.5201 -0.24895176 -0.55932366 -1.3466721 1.1591405 -515.5201 0 1596300 -515.5201 -515.5201 -0.019977857 -0.0021891476 0.0079462055 -0.065690629 -515.5201 0 1596339 -515.5201 -515.5201 0.016368995 0.012410303 0.011761482 0.024935198 -515.5201 0 Loop time of 0.696756 on 1 procs for 422 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 = -515.508562646 -515.520099594 -515.520099594 Force two-norm initial, final = 1.65454 3.58156e-05 Force max component initial, final = 1.48571 1.96817e-05 Final line search alpha, max atom move = 1 1.96817e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57281 | 0.57281 | 0.57281 | 0.0 | 82.21 Neigh | 0.045933 | 0.045933 | 0.045933 | 0.0 | 6.59 Comm | 0.01736 | 0.01736 | 0.01736 | 0.0 | 2.49 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.01 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.07 Other | | 0.06011 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 1596339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596339 -515.67962 -515.67962 -392.63239 -229.5985 629.34132 -1577.64 -515.67962 0 1596400 -515.68866 -515.68866 62.159036 60.061454 48.927991 77.487663 -515.68866 0 1596500 -515.68875 -515.68875 22.253106 3.5173827 -0.47319727 63.715131 -515.68875 0 1596600 -515.6888 -515.6888 10.332248 2.7879982 2.3918151 25.81693 -515.6888 0 1596700 -515.68881 -515.68881 2.9546951 2.8560287 5.6264115 0.38164507 -515.68881 0 1596800 -515.68881 -515.68881 -0.5182794 -0.95360689 0.28119318 -0.88242451 -515.68881 0 1596900 -515.68881 -515.68881 -0.05622253 0.013376147 -0.12593432 -0.056109412 -515.68881 0 1597000 -515.68881 -515.68881 -0.028114174 0.0015751009 -0.072687189 -0.013230434 -515.68881 0 1597100 -515.68881 -515.68881 0.0010660218 0.0011126768 0.00093916566 0.0011462228 -515.68881 0 1597200 -515.68881 -515.68881 -8.6444587e-07 -6.307591e-07 -3.9014551e-07 -1.572433e-06 -515.68881 0 1597300 -515.68881 -515.68881 -2.6437458e-08 3.7291862e-09 -4.4201071e-08 -3.884049e-08 -515.68881 0 1597321 -515.68881 -515.68881 -3.0887728e-10 2.9511412e-09 -1.029781e-08 6.4200371e-09 -515.68881 0 Loop time of 2.3089 on 1 procs for 982 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 = -515.679624787 -515.688814492 -515.688814492 Force two-norm initial, final = 1.45288 1.01639e-11 Force max component initial, final = 1.24471 8.12146e-12 Final line search alpha, max atom move = 1 8.12146e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6289 | 1.6289 | 1.6289 | 0.0 | 70.55 Neigh | 0.43325 | 0.43325 | 0.43325 | 0.0 | 18.76 Comm | 0.088931 | 0.088931 | 0.088931 | 0.0 | 3.85 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0012054 | 0.0012054 | 0.0012054 | 0.0 | 0.05 Other | | 0.1563 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 Neighbor list builds = 474 Dangerous builds = 420 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597321 -515.81318 -515.81318 -287.2681 -322.35713 687.72037 -1227.1675 -515.81318 0 1597400 -515.81953 -515.81953 -18.190355 -20.722164 -19.122796 -14.726105 -515.81953 0 1597500 -515.8196 -515.8196 4.2689014 6.5979762 6.5293186 -0.32059069 -515.8196 0 1597600 -515.8196 -515.8196 -8.4900335 -7.6904954 -7.6470554 -10.13255 -515.8196 0 1597700 -515.8196 -515.8196 0.17073374 -0.11771213 0.41228345 0.2176299 -515.8196 0 1597800 -515.8196 -515.8196 -0.0024346708 0.033365763 0.026415638 -0.067085414 -515.8196 0 1597900 -515.8196 -515.8196 0.00010519964 1.7367978e-05 2.9770061e-05 0.00026846088 -515.8196 0 1598000 -515.8196 -515.8196 2.2222162e-07 4.5288941e-06 -2.1189058e-06 -1.7433234e-06 -515.8196 0 1598100 -515.8196 -515.8196 -2.2307164e-08 -7.3857599e-08 -5.0658306e-08 5.7594414e-08 -515.8196 0 1598105 -515.8196 -515.8196 3.6430938e-09 -1.3828702e-08 1.4658476e-08 1.0099507e-08 -515.8196 0 Loop time of 2.08594 on 1 procs for 784 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 = -515.813179596 -515.819602558 -515.819602558 Force two-norm initial, final = 1.21823 1.98097e-11 Force max component initial, final = 0.968058 1.15588e-11 Final line search alpha, max atom move = 1 1.15588e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5969 | 1.5969 | 1.5969 | 0.0 | 76.55 Neigh | 0.25383 | 0.25383 | 0.25383 | 0.0 | 12.17 Comm | 0.046137 | 0.046137 | 0.046137 | 0.0 | 2.21 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.05 Other | | 0.1879 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 Neighbor list builds = 214 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598105 -515.89875 -515.89875 -152.20776 -350.28593 675.91995 -782.2573 -515.89875 0 1598200 -515.90208 -515.90208 -0.78589282 -0.97474307 -1.0361239 -0.34681147 -515.90208 0 1598300 -515.90208 -515.90208 -0.48405906 -1.2092182 -0.77820364 0.53524462 -515.90208 0 1598400 -515.90208 -515.90208 -0.48329644 -0.44931939 -0.27343662 -0.72713331 -515.90208 0 1598500 -515.90208 -515.90208 0.010224741 0.023067595 0.053635087 -0.046028458 -515.90208 0 1598502 -515.90208 -515.90208 0.22642199 0.22219288 0.10383144 0.35324165 -515.90208 0 Loop time of 0.888521 on 1 procs for 397 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 = -515.898746816 -515.902082172 -515.902082172 Force two-norm initial, final = 0.91285 0.00034498 Force max component initial, final = 0.617025 0.000278679 Final line search alpha, max atom move = 1 0.000278679 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70914 | 0.70914 | 0.70914 | 0.0 | 79.81 Neigh | 0.048182 | 0.048182 | 0.048182 | 0.0 | 5.42 Comm | 0.028261 | 0.028261 | 0.028261 | 0.0 | 3.18 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.05 Other | | 0.1024 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 1598502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598502 -515.93345 -515.93345 -76.934668 -463.76177 595.59717 -362.6394 -515.93345 0 1598600 -515.93448 -515.93448 -0.033295782 -0.13346989 0.1868661 -0.15328356 -515.93448 0 1598700 -515.93448 -515.93448 -0.15595474 -0.23199039 -0.15578039 -0.080093437 -515.93448 0 1598800 -515.93448 -515.93448 -0.0058791466 -0.049028393 0.015451942 0.015939011 -515.93448 0 1598884 -515.93448 -515.93448 -0.00064639412 -0.00076349029 -0.00041822784 -0.00075746423 -515.93448 0 Loop time of 0.766818 on 1 procs for 382 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 = -515.933452455 -515.934482604 -515.934482604 Force two-norm initial, final = 0.679426 3.1921e-06 Force max component initial, final = 0.469767 7.09418e-07 Final line search alpha, max atom move = 1 7.09418e-07 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64866 | 0.64866 | 0.64866 | 0.0 | 84.59 Neigh | 0.025424 | 0.025424 | 0.025424 | 0.0 | 3.32 Comm | 0.021614 | 0.021614 | 0.021614 | 0.0 | 2.82 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.05 Other | | 0.0707 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 1598884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598884 -515.92495 -515.92495 -112.82978 -783.93534 529.32607 -83.880053 -515.92495 0 1598900 -515.92523 -515.92523 -24.731857 -9.4201216 -46.652522 -18.122926 -515.92523 0 1599000 -515.92524 -515.92524 1.8807704 -3.9817744 3.1136387 6.510447 -515.92524 0 1599100 -515.92524 -515.92524 1.5516967 -1.6507309 5.6150704 0.69075042 -515.92524 0 1599200 -515.92524 -515.92524 0.67510352 -0.76144199 0.67438501 2.1123676 -515.92524 0 1599300 -515.92524 -515.92524 -0.031024004 -0.030979952 -0.0098999293 -0.052192129 -515.92524 0 1599309 -515.92524 -515.92524 0.0001898632 -0.00028911683 0.0010415611 -0.00018285467 -515.92524 0 Loop time of 0.817571 on 1 procs for 425 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 = -515.924951842 -515.925243212 -515.925243212 Force two-norm initial, final = 0.751651 3.59399e-06 Force max component initial, final = 0.618295 9.659e-07 Final line search alpha, max atom move = 1 9.659e-07 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68601 | 0.68601 | 0.68601 | 0.0 | 83.91 Neigh | 0.024638 | 0.024638 | 0.024638 | 0.0 | 3.01 Comm | 0.014174 | 0.014174 | 0.014174 | 0.0 | 1.73 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.05 Other | | 0.09223 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 1599309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599309 -515.88483 -515.88483 -148.6193 -1055.0456 513.22044 95.967209 -515.88483 0 1599400 -515.88546 -515.88546 -0.55679132 -0.79469495 -0.073496679 -0.80218233 -515.88546 0 1599500 -515.88546 -515.88546 -0.12146243 1.4473435 0.5364624 -2.3481932 -515.88546 0 1599600 -515.88546 -515.88546 -0.52243536 -1.7034822 0.074399344 0.061776814 -515.88546 0 1599700 -515.88546 -515.88546 0.29604978 0.27817795 0.29552519 0.31444619 -515.88546 0 1599734 -515.88546 -515.88546 -0.013878025 -0.014723284 -0.012889182 -0.014021609 -515.88546 0 Loop time of 0.603613 on 1 procs for 425 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 = -515.884832403 -515.885460477 -515.885460477 Force two-norm initial, final = 0.936356 2.18712e-05 Force max component initial, final = 0.832067 1.16157e-05 Final line search alpha, max atom move = 1 1.16157e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52896 | 0.52896 | 0.52896 | 0.0 | 87.63 Neigh | 0.0080962 | 0.0080962 | 0.0080962 | 0.0 | 1.34 Comm | 0.014011 | 0.014011 | 0.014011 | 0.0 | 2.32 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.07 Other | | 0.05206 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 1599734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599734 -515.82126 -515.82126 -82.835585 -991.15271 501.68241 240.96354 -515.82126 0 1599800 -515.82227 -515.82227 -0.45241041 -0.61499423 -0.85473176 0.11249477 -515.82227 0 1599900 -515.82227 -515.82227 -0.2994747 0.068905672 -0.57435225 -0.39297752 -515.82227 0 1600000 -515.82227 -515.82227 -0.0051654957 0.00029861597 -0.013226656 -0.0025684468 -515.82227 0 1600100 -515.82227 -515.82227 0.0011702626 0.00092134147 0.0011996125 0.0013898337 -515.82227 0 1600200 -515.82227 -515.82227 -9.1052929e-07 -5.6599195e-07 -1.1032408e-06 -1.0623551e-06 -515.82227 0 1600242 -515.82227 -515.82227 -6.6424236e-09 1.3708238e-08 -1.413667e-08 -1.9498839e-08 -515.82227 0 Loop time of 0.519167 on 1 procs for 508 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 = -515.821256813 -515.822273355 -515.822273355 Force two-norm initial, final = 0.914883 2.47406e-11 Force max component initial, final = 0.781599 1.5374e-11 Final line search alpha, max atom move = 1 1.5374e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45092 | 0.45092 | 0.45092 | 0.0 | 86.85 Neigh | 0.0070913 | 0.0070913 | 0.0070913 | 0.0 | 1.37 Comm | 0.014636 | 0.014636 | 0.014636 | 0.0 | 2.82 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.09 Other | | 0.04595 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20158 ave 20158 max 20158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20158 Ave neighs/atom = 173.776 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 : 1600242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600242 -515.74153 -515.74153 110.35567 -593.18956 492.83478 431.42179 -515.74153 0 1600300 -515.74292 -515.74292 -3.3859122 4.8503468 -22.5066 7.4985163 -515.74292 0 1600400 -515.74293 -515.74293 -1.4447112 -1.0804959 -1.7050577 -1.5485799 -515.74293 0 1600500 -515.74293 -515.74293 -1.1962374 -1.6702861 -0.074984183 -1.843442 -515.74293 0 1600600 -515.74293 -515.74293 -0.091820535 0.10023945 -0.37213684 -0.0035642167 -515.74293 0 1600700 -515.74293 -515.74293 0.028390728 -0.041437455 -0.044743712 0.17135335 -515.74293 0 1600800 -515.74293 -515.74293 0.039926038 0.060707038 0.035670041 0.023401034 -515.74293 0 1600900 -515.74293 -515.74293 0.0088148964 -0.061364756 0.064937423 0.022872023 -515.74293 0 1601000 -515.74293 -515.74293 0.0014268516 0.0032779987 -0.00044548048 0.0014480366 -515.74293 0 1601100 -515.74293 -515.74293 4.2200802e-07 2.7040858e-07 5.6663153e-07 4.2898395e-07 -515.74293 0 1601190 -515.74293 -515.74293 -1.0122809e-08 -3.0311242e-09 -2.8786203e-08 1.4488999e-09 -515.74293 0 Loop time of 1.07109 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 = -515.74152825 -515.74292872 -515.74292872 Force two-norm initial, final = 0.732703 2.60828e-11 Force max component initial, final = 0.467736 2.26943e-11 Final line search alpha, max atom move = 1 2.26943e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93754 | 0.93754 | 0.93754 | 0.0 | 87.53 Neigh | 0.013182 | 0.013182 | 0.013182 | 0.0 | 1.23 Comm | 0.026822 | 0.026822 | 0.026822 | 0.0 | 2.50 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.08 Other | | 0.09249 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20350 ave 20350 max 20350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20350 Ave neighs/atom = 175.431 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 : 1601190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601190 -515.65462 -515.65462 319.47153 -134.56918 445.56207 647.42171 -515.65462 0 1601200 -515.65616 -515.65616 -51.065073 -49.424238 -96.710736 -7.0602449 -515.65616 0 1601300 -515.65631 -515.65631 -5.8726104 -12.74631 11.587115 -16.458637 -515.65631 0 1601400 -515.65632 -515.65632 1.6918421 11.13462 -2.5570215 -3.5020718 -515.65632 0 1601500 -515.65632 -515.65632 0.99895211 0.62180928 1.4646852 0.91036183 -515.65632 0 1601600 -515.65632 -515.65632 -0.069906726 -0.066881494 -0.086825175 -0.056013507 -515.65632 0 1601678 -515.65632 -515.65632 0.0020443153 0.024310347 0.0041206695 -0.022298071 -515.65632 0 Loop time of 0.735553 on 1 procs for 488 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.654621792 -515.656321826 -515.656321826 Force two-norm initial, final = 0.674949 3.99015e-05 Force max component initial, final = 0.510503 1.91726e-05 Final line search alpha, max atom move = 1 1.91726e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60924 | 0.60924 | 0.60924 | 0.0 | 82.83 Neigh | 0.024663 | 0.024663 | 0.024663 | 0.0 | 3.35 Comm | 0.015321 | 0.015321 | 0.015321 | 0.0 | 2.08 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.06 Other | | 0.08575 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19946 ave 19946 max 19946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19946 Ave neighs/atom = 171.948 Neighbor list builds = 53 Dangerous builds = 26 All done Total wall time: 0:36:47 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (4.3111 2.48902 117.872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74813 4.97803 6.09682 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.90187, bins = 2 1 31 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) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -514.10444 -514.10444 3478.5074 -2764.0106 -2764.0106 15963.543 -514.10444 0 100 -515.22407 -515.22407 -180.71191 -135.5861 -24.129296 -382.42033 -515.22407 0 200 -515.22925 -515.22925 124.79605 72.694651 261.80123 39.892257 -515.22925 0 300 -515.66805 -515.66805 -334.72531 -75.901799 -38.014488 -890.25963 -515.66805 0 400 -515.97674 -515.97674 71.594623 150.2786 -9.8818546 74.387126 -515.97674 0 500 -516.04407 -516.04407 -90.559378 147.04406 -148.23791 -270.48428 -516.04407 0 600 -516.05745 -516.05745 552.35983 815.685 287.91196 553.48254 -516.05745 0 700 -516.06509 -516.06509 249.65416 201.90771 28.25165 518.80311 -516.06509 0 800 -516.06976 -516.06976 54.8527 197.45143 -116.37401 83.480685 -516.06976 0 900 -516.07182 -516.07182 -77.846387 -66.453061 27.095125 -194.18123 -516.07182 0 1000 -516.07351 -516.07351 74.957222 49.595121 76.519531 98.757013 -516.07351 0 1100 -516.07541 -516.07541 -169.17193 -183.85884 -64.455295 -259.20167 -516.07541 0 1200 -516.08027 -516.08027 34.162066 28.753849 -6.1598827 79.892233 -516.08027 0 1300 -516.081 -516.081 -17.526397 -15.739252 -32.291964 -4.5479753 -516.081 0 1400 -516.08113 -516.08113 -23.271366 -28.969881 -39.553479 -1.2907369 -516.08113 0 1500 -516.08119 -516.08119 -4.7068651 -15.956256 -3.1916696 5.0273302 -516.08119 0 1600 -516.08125 -516.08125 9.3181014 -8.4407117 41.174057 -4.7790413 -516.08125 0 1700 -516.08129 -516.08129 1.7591165 3.8423936 2.9357191 -1.5007631 -516.08129 0 1800 -516.08129 -516.08129 -0.44610123 -0.24973901 -0.729538 -0.35902669 -516.08129 0 1900 -516.08129 -516.08129 -1.4811215 -0.77125135 -2.3637809 -1.3083324 -516.08129 0 2000 -516.08129 -516.08129 -0.89482468 -1.278103 -0.94574503 -0.46062597 -516.08129 0 2100 -516.08129 -516.08129 -0.62924063 -0.88219398 0.21201444 -1.2175423 -516.08129 0 2200 -516.08129 -516.08129 1.4944644 1.2574331 1.1291009 2.0968592 -516.08129 0 2300 -516.08129 -516.08129 -0.59748949 -0.33691949 -0.58667884 -0.86887013 -516.08129 0 2400 -516.08129 -516.08129 -0.87192536 -1.1103231 -0.45671692 -1.0487361 -516.08129 0 2500 -516.08129 -516.08129 -0.38883479 -0.19400683 -0.59490199 -0.37759556 -516.08129 0 2600 -516.08129 -516.08129 0.069322644 0.049314753 0.082497889 0.07615529 -516.08129 0 2700 -516.08129 -516.08129 -0.0025279365 0.13865298 -0.11396757 -0.032269212 -516.08129 0 2775 -516.08129 -516.08129 -0.0069772197 0.0019516938 0.040134331 -0.063017684 -516.08129 0 Loop time of 4.63601 on 1 procs for 2775 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 = -514.104443284 -516.081294005 -516.081294005 Force two-norm initial, final = 14.4846 6.18204e-05 Force max component initial, final = 12.6022 4.97274e-05 Final line search alpha, max atom move = 1 4.97274e-05 Iterations, force evaluations = 2775 5546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3316 | 3.3316 | 3.3316 | 0.0 | 71.86 Neigh | 0.78491 | 0.78491 | 0.78491 | 0.0 | 16.93 Comm | 0.18058 | 0.18058 | 0.18058 | 0.0 | 3.90 Output | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3383 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19707 ave 19707 max 19707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19707 Ave neighs/atom = 169.888 Neighbor list builds = 1135 Dangerous builds = 662 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 : 2775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2775 -513.8896 -513.8896 4201.0143 2666.1911 -7081.2942 17018.146 -513.8896 0 2800 -515.07651 -515.07651 -579.7503 -1216.6519 97.472124 -620.07116 -515.07651 0 2900 -515.75551 -515.75551 1655.8955 2848.8294 3173.3626 -1054.5055 -515.75551 0 3000 -515.86662 -515.86662 32.175002 -423.74654 434.15727 86.114279 -515.86662 0 3100 -515.89233 -515.89233 37.859855 300.55118 117.17 -304.14162 -515.89233 0 3200 -515.90569 -515.90569 143.56824 711.35119 196.08638 -476.73284 -515.90569 0 3300 -515.92767 -515.92767 -152.79486 -142.85626 -254.78446 -60.743859 -515.92767 0 3400 -515.93187 -515.93187 -189.01711 131.94592 -273.54586 -425.4514 -515.93187 0 3500 -515.93258 -515.93258 18.248222 3.0579488 0.39729627 51.28942 -515.93258 0 3600 -515.9346 -515.9346 8.347103 7.4720294 -56.852955 74.422235 -515.9346 0 3700 -515.93554 -515.93554 1.593525 -0.35244989 4.642203 0.49082192 -515.93554 0 3800 -515.93557 -515.93557 11.322384 12.080196 18.304946 3.5820098 -515.93557 0 3900 -515.9356 -515.9356 7.3353098 13.089644 -1.9435414 10.859827 -515.9356 0 4000 -515.93562 -515.93562 0.27940876 -0.7668996 -0.10208807 1.707214 -515.93562 0 4100 -515.93562 -515.93562 -3.3301443 -1.8654455 -9.9497525 1.8247651 -515.93562 0 4200 -515.93562 -515.93562 -0.81274099 -0.93806549 -1.2835102 -0.21664732 -515.93562 0 4300 -515.93562 -515.93562 -2.5070987 -2.4368862 -1.7287313 -3.3556785 -515.93562 0 4400 -515.93563 -515.93563 -0.75386647 -0.39785242 -0.95307295 -0.91067404 -515.93563 0 4500 -515.93563 -515.93563 -0.0084294456 0.19950273 0.034658288 -0.25944936 -515.93563 0 4600 -515.93563 -515.93563 0.097356172 0.055071054 0.026177594 0.21081987 -515.93563 0 4700 -515.93563 -515.93563 -0.015534786 -0.013995473 -0.014323346 -0.018285541 -515.93563 0 4800 -515.93563 -515.93563 -0.00012713861 -0.00021824815 -0.00050546666 0.00034229898 -515.93563 0 4900 -515.93563 -515.93563 -0.00098381469 0.00098399875 -0.002566673 -0.0013687698 -515.93563 0 5000 -515.93563 -515.93563 -5.0089214e-07 -9.837043e-07 3.3287907e-06 -3.8477628e-06 -515.93563 0 5100 -515.93563 -515.93563 1.4495254e-06 1.2350202e-06 1.5177496e-06 1.5958064e-06 -515.93563 0 5133 -515.93563 -515.93563 5.0829279e-07 1.1836935e-06 -2.0970356e-07 5.508884e-07 -515.93563 0 Loop time of 4.55281 on 1 procs for 2358 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 = -513.889604771 -515.935625379 -515.935625379 Force two-norm initial, final = 16.0229 1.10573e-09 Force max component initial, final = 13.4241 9.32546e-10 Final line search alpha, max atom move = 1 9.32546e-10 Iterations, force evaluations = 2358 4711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5848 | 3.5848 | 3.5848 | 0.0 | 78.74 Neigh | 0.4261 | 0.4261 | 0.4261 | 0.0 | 9.36 Comm | 0.13347 | 0.13347 | 0.13347 | 0.0 | 2.93 Output | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4079 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 Neighbor list builds = 713 Dangerous builds = 425 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5133 -515.9351 -515.9351 -17.80707 -119.23245 88.530313 -22.719073 -515.9351 0 5200 -515.93511 -515.93511 -0.040297965 0.10385962 0.066872282 -0.29162579 -515.93511 0 5300 -515.93511 -515.93511 -0.11352655 -0.076762091 -0.13617925 -0.12763831 -515.93511 0 5400 -515.93511 -515.93511 -0.0026365072 -0.0028259742 -0.0014816864 -0.0036018609 -515.93511 0 5432 -515.93511 -515.93511 0.0029767743 0.0044178784 0.0068936894 -0.002381245 -515.93511 0 Loop time of 0.448765 on 1 procs for 299 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 = -515.935098695 -515.935107733 -515.935107733 Force two-norm initial, final = 0.119106 6.77695e-06 Force max component initial, final = 0.0940384 5.43671e-06 Final line search alpha, max atom move = 1 5.43671e-06 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39443 | 0.39443 | 0.39443 | 0.0 | 87.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010335 | 0.010335 | 0.010335 | 0.0 | 2.30 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.08 Other | | 0.04358 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5432 -515.93359 -515.93359 -19.659058 -129.74318 86.537308 -15.771297 -515.93359 0 5500 -515.9336 -515.9336 0.096331431 -0.020496252 0.2488211 0.060669442 -515.9336 0 5600 -515.9336 -515.9336 0.024931641 -0.13318258 -0.0045717993 0.2125493 -515.9336 0 5603 -515.9336 -515.9336 -0.030900149 0.10291323 -0.19938473 0.0037710522 -515.9336 0 Loop time of 0.192615 on 1 procs for 171 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 = -515.933592293 -515.933600281 -515.933600281 Force two-norm initial, final = 0.124063 0.000181365 Force max component initial, final = 0.102327 0.000157243 Final line search alpha, max atom move = 1 0.000157243 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16765 | 0.16765 | 0.16765 | 0.0 | 87.04 Neigh | 0.0013072 | 0.0013072 | 0.0013072 | 0.0 | 0.68 Comm | 0.0054748 | 0.0054748 | 0.0054748 | 0.0 | 2.84 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.10 Other | | 0.01796 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 5603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5603 -515.93117 -515.93117 -20.750986 -138.25738 84.245055 -8.2406335 -515.93117 0 5700 -515.93117 -515.93117 0.41073778 1.1921304 -0.84454487 0.88462783 -515.93117 0 5800 -515.93117 -515.93117 0.38726704 0.44039625 0.26476954 0.45663534 -515.93117 0 5900 -515.93117 -515.93117 0.037724513 0.035503119 0.10480433 -0.027133912 -515.93117 0 6000 -515.93117 -515.93117 -0.019129618 -0.044563425 -9.3062032e-05 -0.012732367 -515.93117 0 6100 -515.93117 -515.93117 4.7004206e-05 0.00015181668 0.00017735333 -0.00018815739 -515.93117 0 6117 -515.93117 -515.93117 1.4231545e-06 1.0762628e-06 4.7278218e-06 -1.5346211e-06 -515.93117 0 Loop time of 0.83898 on 1 procs for 514 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 = -515.93116646 -515.931174531 -515.931174531 Force two-norm initial, final = 0.128257 1.52049e-08 Force max component initial, final = 0.109041 3.72852e-09 Final line search alpha, max atom move = 1 3.72852e-09 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71198 | 0.71198 | 0.71198 | 0.0 | 84.86 Neigh | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.14 Comm | 0.017806 | 0.017806 | 0.017806 | 0.0 | 2.12 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.011277 | 0.011277 | 0.011277 | 0.0 | 1.34 Other | | 0.09664 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 6117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6117 -515.92789 -515.92789 -21.551009 -146.53576 83.394903 -1.5121733 -515.92789 0 6200 -515.9279 -515.9279 -0.033628498 0.066844554 -0.11469225 -0.053037797 -515.9279 0 6300 -515.9279 -515.9279 -0.0039691097 -0.0099391525 0.0031580174 -0.005126194 -515.9279 0 6400 -515.9279 -515.9279 -0.0028033653 -0.012691978 0.0090405507 -0.0047586682 -515.9279 0 6500 -515.9279 -515.9279 1.8998221e-06 0.00010404329 -4.7600183e-05 -5.0743645e-05 -515.9279 0 6600 -515.9279 -515.9279 -1.1211351e-08 -6.7138593e-08 1.1982216e-08 2.1522324e-08 -515.9279 0 6610 -515.9279 -515.9279 -8.4560259e-09 1.3946062e-07 -1.2417913e-07 -4.0649569e-08 -515.9279 0 Loop time of 0.887451 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 = -515.927889462 -515.927898896 -515.927898896 Force two-norm initial, final = 0.133478 1.52395e-10 Force max component initial, final = 0.115569 1.09995e-10 Final line search alpha, max atom move = 1 1.09995e-10 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78444 | 0.78444 | 0.78444 | 0.0 | 88.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016742 | 0.016742 | 0.016742 | 0.0 | 1.89 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.07 Other | | 0.08556 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6610 -515.9238 -515.9238 -23.580413 -155.34993 83.090845 1.5178441 -515.9238 0 6700 -515.92381 -515.92381 0.90205276 1.8989474 -0.51208636 1.3192972 -515.92381 0 6800 -515.92381 -515.92381 0.01374032 0.0043325913 0.035692356 0.0011960122 -515.92381 0 6900 -515.92381 -515.92381 0.00098512879 0.0018871282 -0.00074840105 0.0018166592 -515.92381 0 7000 -515.92381 -515.92381 -2.0972936e-05 -2.6324015e-05 -2.3279492e-05 -1.3315301e-05 -515.92381 0 7096 -515.92381 -515.92381 -1.4334709e-08 -1.9758678e-09 -1.3121682e-07 9.0188565e-08 -515.92381 0 Loop time of 0.999507 on 1 procs for 486 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 = -515.923798532 -515.923809555 -515.923809555 Force two-norm initial, final = 0.13958 1.25967e-10 Force max component initial, final = 0.122519 1.03479e-10 Final line search alpha, max atom move = 1 1.03479e-10 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86596 | 0.86596 | 0.86596 | 0.0 | 86.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028001 | 0.028001 | 0.028001 | 0.0 | 2.80 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.06 Other | | 0.1048 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7096 -515.91892 -515.91892 -24.795429 -161.91651 82.800815 4.7294043 -515.91892 0 7100 -515.91893 -515.91893 -70.064353 -29.567872 -102.99297 -77.632213 -515.91893 0 7200 -515.91893 -515.91893 0.22358646 0.7816317 -0.25608868 0.14521636 -515.91893 0 7300 -515.91893 -515.91893 0.0091158702 -0.056166022 0.12361671 -0.04010308 -515.91893 0 7391 -515.91893 -515.91893 -0.00083929993 0.025408563 -0.017805034 -0.010121429 -515.91893 0 Loop time of 0.433155 on 1 procs for 295 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 = -515.918918719 -515.918931415 -515.918931415 Force two-norm initial, final = 0.144268 3.12281e-05 Force max component initial, final = 0.127696 2.00396e-05 Final line search alpha, max atom move = 1 2.00396e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39184 | 0.39184 | 0.39184 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095222 | 0.0095222 | 0.0095222 | 0.0 | 2.20 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.07 Other | | 0.03142 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7391 -515.91327 -515.91327 -25.738907 -167.64776 82.457884 7.9731518 -515.91327 0 7400 -515.91329 -515.91329 -11.148027 -10.529945 -4.2182821 -18.695853 -515.91329 0 7500 -515.91329 -515.91329 1.1918747 2.4651225 0.54243749 0.56806424 -515.91329 0 7600 -515.91329 -515.91329 0.024407257 -0.099273131 0.10402743 0.068467471 -515.91329 0 7654 -515.91329 -515.91329 0.057419656 0.061707276 0.034100327 0.076451364 -515.91329 0 Loop time of 0.427018 on 1 procs for 263 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 = -515.913274373 -515.913288797 -515.913288797 Force two-norm initial, final = 0.148452 8.60516e-05 Force max component initial, final = 0.132214 6.02912e-05 Final line search alpha, max atom move = 1 6.02912e-05 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35507 | 0.35507 | 0.35507 | 0.0 | 83.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025104 | 0.025104 | 0.025104 | 0.0 | 5.88 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.08 Other | | 0.04646 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7654 -515.9069 -515.9069 -26.870135 -173.98312 82.124264 11.248448 -515.9069 0 7700 -515.90691 -515.90691 0.85610446 0.89177251 0.55753903 1.1190018 -515.90691 0 7800 -515.90691 -515.90691 -0.085647791 -0.035295602 -0.20336005 -0.01828772 -515.90691 0 7900 -515.90691 -515.90691 -0.044433336 -0.23703662 0.48831497 -0.38457836 -515.90691 0 8000 -515.90691 -515.90691 0.011799985 0.023070904 0.0025498862 0.0097791645 -515.90691 0 8100 -515.90691 -515.90691 8.5848031e-05 8.5683744e-05 8.0996893e-05 9.0863456e-05 -515.90691 0 8200 -515.90691 -515.90691 1.1042396e-07 2.0616009e-07 6.9133065e-08 5.5978717e-08 -515.90691 0 8253 -515.90691 -515.90691 6.8228464e-09 3.7271614e-09 9.3641261e-09 7.3772515e-09 -515.90691 0 Loop time of 1.29384 on 1 procs for 599 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 = -515.906895101 -515.906911305 -515.906911305 Force two-norm initial, final = 0.153144 1.09731e-11 Force max component initial, final = 0.137208 7.38431e-12 Final line search alpha, max atom move = 1 7.38431e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1544 | 1.1544 | 1.1544 | 0.0 | 89.23 Neigh | 0.001291 | 0.001291 | 0.001291 | 0.0 | 0.10 Comm | 0.046168 | 0.046168 | 0.046168 | 0.0 | 3.57 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.05 Other | | 0.09118 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 8253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8253 -515.89981 -515.89981 -27.001782 -177.74779 81.87582 14.866624 -515.89981 0 8300 -515.89983 -515.89983 1.134639 2.7271998 -0.1933371 0.87005441 -515.89983 0 8400 -515.89983 -515.89983 0.205327 0.29094408 0.33304737 -0.0080104521 -515.89983 0 8500 -515.89983 -515.89983 0.14157821 0.047641646 0.0011280067 0.37596497 -515.89983 0 8600 -515.89983 -515.89983 0.022124825 0.0065499584 0.0040612183 0.055763298 -515.89983 0 8679 -515.89983 -515.89983 -3.2593381e-05 -3.9266736e-06 -1.4336541e-06 -9.2419814e-05 -515.89983 0 Loop time of 0.841224 on 1 procs for 426 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 = -515.899811271 -515.899829269 -515.899829269 Force two-norm initial, final = 0.156141 1.55806e-07 Force max component initial, final = 0.140174 7.28816e-08 Final line search alpha, max atom move = 1 7.28816e-08 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76503 | 0.76503 | 0.76503 | 0.0 | 90.94 Neigh | 0.001982 | 0.001982 | 0.001982 | 0.0 | 0.24 Comm | 0.024114 | 0.024114 | 0.024114 | 0.0 | 2.87 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.05 Other | | 0.04955 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 8679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8679 -515.89205 -515.89205 -25.873021 -178.69456 81.878229 19.197272 -515.89205 0 8700 -515.89207 -515.89207 0.13762421 0.4030692 0.12086625 -0.11106283 -515.89207 0 8800 -515.89207 -515.89207 0.12976121 0.53658714 0.23452961 -0.38183313 -515.89207 0 8900 -515.89207 -515.89207 0.075667048 -0.37566302 0.28425994 0.31840422 -515.89207 0 9000 -515.89207 -515.89207 0.078017614 0.11205149 0.068537913 0.053463436 -515.89207 0 9100 -515.89207 -515.89207 0.014408519 -0.018034226 0.00072895771 0.060530826 -515.89207 0 9200 -515.89207 -515.89207 -3.756484e-05 -9.0365192e-05 4.996827e-05 -7.2297599e-05 -515.89207 0 9300 -515.89207 -515.89207 4.9766743e-05 2.9516286e-05 7.4545631e-05 4.5238313e-05 -515.89207 0 9358 -515.89207 -515.89207 -6.4038355e-08 3.0343804e-08 -1.158381e-07 -1.0662077e-07 -515.89207 0 Loop time of 1.07 on 1 procs for 679 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 = -515.892050786 -515.892070591 -515.892070591 Force two-norm initial, final = 0.157348 6.72513e-10 Force max component initial, final = 0.140919 1.65123e-10 Final line search alpha, max atom move = 1 1.65123e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96397 | 0.96397 | 0.96397 | 0.0 | 90.09 Neigh | 0.0024493 | 0.0024493 | 0.0024493 | 0.0 | 0.23 Comm | 0.018973 | 0.018973 | 0.018973 | 0.0 | 1.77 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.06 Other | | 0.08381 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 9358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9358 -515.88364 -515.88364 -24.198259 -177.71004 81.419149 23.696115 -515.88364 0 9400 -515.88366 -515.88366 0.21111464 0.50312836 -0.24331885 0.3735344 -515.88366 0 9500 -515.88366 -515.88366 -0.0049117114 0.015009173 0.010124634 -0.039868941 -515.88366 0 9576 -515.88366 -515.88366 -0.00021269696 0.00092247647 0.0015952574 -0.0031558247 -515.88366 0 Loop time of 0.220203 on 1 procs for 218 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 = -515.883640451 -515.883661937 -515.883661937 Force two-norm initial, final = 0.157127 5.62694e-06 Force max component initial, final = 0.14014 2.48857e-06 Final line search alpha, max atom move = 1 2.48857e-06 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19281 | 0.19281 | 0.19281 | 0.0 | 87.56 Neigh | 0.001657 | 0.001657 | 0.001657 | 0.0 | 0.75 Comm | 0.0061796 | 0.0061796 | 0.0061796 | 0.0 | 2.81 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.03 Modify | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.10 Other | | 0.01927 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 9576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9576 -515.87461 -515.87461 -22.321394 -175.3041 80.719845 27.620078 -515.87461 0 9600 -515.87463 -515.87463 0.035174965 0.2240147 0.064324108 -0.18281391 -515.87463 0 9700 -515.87463 -515.87463 0.15170547 0.1953395 0.22230693 0.037469977 -515.87463 0 9800 -515.87463 -515.87463 0.00033944768 0.00067947316 0.00098089175 -0.00064202186 -515.87463 0 9900 -515.87463 -515.87463 1.700927e-05 1.4047607e-06 3.1605802e-05 1.8017246e-05 -515.87463 0 9908 -515.87463 -515.87463 1.2033969e-06 2.3984834e-07 2.3923781e-06 9.7796441e-07 -515.87463 0 Loop time of 0.404651 on 1 procs for 332 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 = -515.874608512 -515.87463154 -515.87463154 Force two-norm initial, final = 0.155851 3.91882e-09 Force max component initial, final = 0.13824 1.88645e-09 Final line search alpha, max atom move = 1 1.88645e-09 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35121 | 0.35121 | 0.35121 | 0.0 | 86.79 Neigh | 0.0020931 | 0.0020931 | 0.0020931 | 0.0 | 0.52 Comm | 0.0087888 | 0.0087888 | 0.0087888 | 0.0 | 2.17 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.07 Other | | 0.04217 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 9908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9908 -515.86499 -515.86499 -20.612274 -171.99999 80.068491 30.094672 -515.86499 0 10000 -515.86501 -515.86501 -0.13826549 -0.012648164 -0.1777871 -0.2243612 -515.86501 0 10100 -515.86501 -515.86501 -0.022048392 -0.084690184 0.095567298 -0.077022289 -515.86501 0 10153 -515.86501 -515.86501 0.022363248 0.012711059 0.021544977 0.032833708 -515.86501 0 Loop time of 0.321711 on 1 procs for 245 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 = -515.864986193 -515.865010646 -515.865010646 Force two-norm initial, final = 0.153862 5.20259e-05 Force max component initial, final = 0.135632 2.58907e-05 Final line search alpha, max atom move = 1 2.58907e-05 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28896 | 0.28896 | 0.28896 | 0.0 | 89.82 Neigh | 0.0032759 | 0.0032759 | 0.0032759 | 0.0 | 1.02 Comm | 0.0071595 | 0.0071595 | 0.0071595 | 0.0 | 2.23 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.01 Modify | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.07 Other | | 0.02205 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 10153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10153 -515.85481 -515.85481 -17.840483 -166.44833 79.704342 33.222541 -515.85481 0 10200 -515.85483 -515.85483 -0.3268157 -0.80158467 -0.45036859 0.27150616 -515.85483 0 10300 -515.85483 -515.85483 0.045848965 -0.023915152 0.024685993 0.13677605 -515.85483 0 10334 -515.85483 -515.85483 0.0015796701 0.021092733 0.0019640275 -0.01831775 -515.85483 0 Loop time of 0.181905 on 1 procs for 181 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 = -515.854805198 -515.854831106 -515.854831106 Force two-norm initial, final = 0.150558 2.53348e-05 Force max component initial, final = 0.131252 1.66335e-05 Final line search alpha, max atom move = 1 1.66335e-05 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1575 | 0.1575 | 0.1575 | 0.0 | 86.59 Neigh | 0.0032923 | 0.0032923 | 0.0032923 | 0.0 | 1.81 Comm | 0.005254 | 0.005254 | 0.005254 | 0.0 | 2.89 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.02 Modify | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.10 Other | | 0.01564 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20142 ave 20142 max 20142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20142 Ave neighs/atom = 173.638 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 : 10334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10334 -515.8441 -515.8441 -14.083773 -158.79722 79.565475 36.980428 -515.8441 0 10400 -515.84412 -515.84412 1.1536034 1.5275455 0.49099048 1.4422743 -515.84412 0 10500 -515.84412 -515.84412 0.20462163 0.26999367 0.10772773 0.23614348 -515.84412 0 10600 -515.84412 -515.84412 0.026713403 0.030121979 0.026604966 0.023413263 -515.84412 0 10700 -515.84412 -515.84412 -4.0223389e-06 -6.6849361e-05 -3.9233239e-05 9.4015584e-05 -515.84412 0 10800 -515.84412 -515.84412 3.2708862e-08 -2.0585759e-09 -5.1314353e-08 1.5149951e-07 -515.84412 0 10851 -515.84412 -515.84412 3.2339878e-08 2.4164756e-08 4.3474618e-08 2.9380261e-08 -515.84412 0 Loop time of 0.789696 on 1 procs for 517 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 = -515.844096286 -515.844123798 -515.844123798 Force two-norm initial, final = 0.146122 4.59113e-11 Force max component initial, final = 0.125217 3.42794e-11 Final line search alpha, max atom move = 1 3.42794e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6986 | 0.6986 | 0.6986 | 0.0 | 88.46 Neigh | 0.0046277 | 0.0046277 | 0.0046277 | 0.0 | 0.59 Comm | 0.015938 | 0.015938 | 0.015938 | 0.0 | 2.02 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.07 Other | | 0.06986 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20142 ave 20142 max 20142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20142 Ave neighs/atom = 173.638 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 : 10851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10851 -515.83289 -515.83289 -9.4004738 -149.36863 79.684749 41.482459 -515.83289 0 10900 -515.83292 -515.83292 -0.16705696 -0.43684321 -0.59397712 0.52964943 -515.83292 0 11000 -515.83292 -515.83292 -0.025085547 -0.030311779 -0.018692386 -0.026252477 -515.83292 0 11100 -515.83292 -515.83292 -0.0028664595 0.0077282698 -0.0098372647 -0.0064903837 -515.83292 0 11200 -515.83292 -515.83292 1.0595884e-05 2.0396761e-05 7.2345827e-05 -6.0954936e-05 -515.83292 0 11300 -515.83292 -515.83292 -1.6405552e-07 -4.2385549e-07 -3.7285079e-07 3.0453972e-07 -515.83292 0 11322 -515.83292 -515.83292 -2.3268859e-09 1.2938879e-08 -1.8251458e-08 -1.6680787e-09 -515.83292 0 Loop time of 0.590528 on 1 procs for 471 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.832889996 -515.83291917 -515.83291917 Force two-norm initial, final = 0.140921 3.38829e-11 Force max component initial, final = 0.117781 1.4391e-11 Final line search alpha, max atom move = 1 1.4391e-11 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52464 | 0.52464 | 0.52464 | 0.0 | 88.84 Neigh | 0.0024638 | 0.0024638 | 0.0024638 | 0.0 | 0.42 Comm | 0.013161 | 0.013161 | 0.013161 | 0.0 | 2.23 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.08 Other | | 0.04971 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20142 ave 20142 max 20142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20142 Ave neighs/atom = 173.638 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 : 11322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11322 -515.82122 -515.82122 -3.9345984 -138.40834 80.013077 46.59147 -515.82122 0 11400 -515.82125 -515.82125 -1.658754 -1.4291965 -2.218359 -1.3287066 -515.82125 0 11500 -515.82125 -515.82125 0.15027597 0.10900304 -0.045188642 0.3870135 -515.82125 0 11600 -515.82125 -515.82125 -0.10254382 -0.14327585 -0.1738557 0.0095001108 -515.82125 0 11700 -515.82125 -515.82125 4.9595146e-05 0.0047535263 0.0075545511 -0.012159292 -515.82125 0 11753 -515.82125 -515.82125 9.8444289e-05 -8.6359298e-05 9.5308719e-05 0.00028638345 -515.82125 0 Loop time of 0.446688 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 = -515.821216778 -515.821247701 -515.821247701 Force two-norm initial, final = 0.135253 4.27846e-07 Force max component initial, final = 0.109137 2.25814e-07 Final line search alpha, max atom move = 1 2.25814e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39076 | 0.39076 | 0.39076 | 0.0 | 87.48 Neigh | 0.0032706 | 0.0032706 | 0.0032706 | 0.0 | 0.73 Comm | 0.012734 | 0.012734 | 0.012734 | 0.0 | 2.85 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.09 Other | | 0.03943 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20158 ave 20158 max 20158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20158 Ave neighs/atom = 173.776 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 : 11753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11753 -515.80911 -515.80911 1.5939018 -126.93113 79.87042 51.842414 -515.80911 0 11800 -515.80914 -515.80914 1.5975344 1.6478124 1.4610237 1.683767 -515.80914 0 11900 -515.80914 -515.80914 0.252158 -0.027977218 0.89112738 -0.10667615 -515.80914 0 12000 -515.80914 -515.80914 0.27595096 0.17234081 0.43941639 0.21609569 -515.80914 0 12100 -515.80914 -515.80914 0.15034783 0.010943352 0.17347298 0.26662716 -515.80914 0 12200 -515.80914 -515.80914 0.0087559968 0.0043463866 0.0010713605 0.020850243 -515.80914 0 12300 -515.80914 -515.80914 0.00011519373 0.00015730422 0.00029916076 -0.00011088379 -515.80914 0 12400 -515.80914 -515.80914 3.4024003e-07 1.7704638e-06 1.8286028e-07 -9.3260396e-07 -515.80914 0 12500 -515.80914 -515.80914 1.2872659e-08 1.0335434e-08 2.8668204e-08 -3.856604e-10 -515.80914 0 12551 -515.80914 -515.80914 1.4059262e-08 6.1893392e-08 8.756027e-08 -1.0727588e-07 -515.80914 0 Loop time of 0.799419 on 1 procs for 798 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 = -515.809108847 -515.809141452 -515.809141452 Force two-norm initial, final = 0.129554 1.20547e-10 Force max component initial, final = 0.100086 8.45866e-11 Final line search alpha, max atom move = 1 8.45866e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70339 | 0.70339 | 0.70339 | 0.0 | 87.99 Neigh | 0.0026319 | 0.0026319 | 0.0026319 | 0.0 | 0.33 Comm | 0.022113 | 0.022113 | 0.022113 | 0.0 | 2.77 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.09 Other | | 0.07038 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20182 ave 20182 max 20182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20182 Ave neighs/atom = 173.983 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 : 12551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12551 -515.7966 -515.7966 7.2629302 -114.95346 79.439555 57.302698 -515.7966 0 12600 -515.79664 -515.79664 0.23438827 -0.40912608 0.50226561 0.61002527 -515.79664 0 12700 -515.79664 -515.79664 0.18908704 0.25194014 0.14460482 0.17071615 -515.79664 0 12800 -515.79664 -515.79664 0.21043562 -0.22887504 0.4029223 0.45725959 -515.79664 0 12898 -515.79664 -515.79664 0.020972323 0.017629813 0.011396509 0.033890648 -515.79664 0 Loop time of 0.420457 on 1 procs for 347 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.79660242 -515.796636666 -515.796636666 Force two-norm initial, final = 0.124025 7.21907e-05 Force max component initial, final = 0.0906414 2.67226e-05 Final line search alpha, max atom move = 1 2.67226e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37133 | 0.37133 | 0.37133 | 0.0 | 88.32 Neigh | 0.0034733 | 0.0034733 | 0.0034733 | 0.0 | 0.83 Comm | 0.010679 | 0.010679 | 0.010679 | 0.0 | 2.54 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.09 Other | | 0.0345 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20334 ave 20334 max 20334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20334 Ave neighs/atom = 175.293 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 : 12898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12898 -515.78374 -515.78374 13.402647 -102.17754 79.147446 63.238033 -515.78374 0 12900 -515.78374 -515.78374 25.359631 40.055203 18.079841 17.943848 -515.78374 0 13000 -515.78377 -515.78377 0.21754308 -0.66024237 -0.57682379 1.8896954 -515.78377 0 13100 -515.78377 -515.78377 -0.011147962 -0.013628144 0.062361156 -0.082176899 -515.78377 0 13200 -515.78377 -515.78377 -0.00024584726 -0.0013735554 -0.0020913979 0.0027274116 -515.78377 0 13300 -515.78377 -515.78377 1.3462619e-05 -0.00015366045 -0.00040990811 0.00060395642 -515.78377 0 13331 -515.78377 -515.78377 -3.7442867e-08 4.7783704e-07 -5.4792788e-07 -4.2237762e-08 -515.78377 0 Loop time of 0.409009 on 1 procs for 433 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 = -515.783735427 -515.783771488 -515.783771488 Force two-norm initial, final = 0.11893 3.41573e-09 Force max component initial, final = 0.0805673 9.67722e-10 Final line search alpha, max atom move = 1 9.67722e-10 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36105 | 0.36105 | 0.36105 | 0.0 | 88.27 Neigh | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.20 Comm | 0.011434 | 0.011434 | 0.011434 | 0.0 | 2.80 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.10 Other | | 0.03521 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20350 ave 20350 max 20350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20350 Ave neighs/atom = 175.431 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 : 13331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13331 -515.77055 -515.77055 19.887899 -88.84279 78.931965 69.574522 -515.77055 0 13400 -515.77059 -515.77059 -1.4915955 -2.7865383 -0.052655195 -1.635593 -515.77059 0 13500 -515.77059 -515.77059 -0.27405001 -0.34326158 -0.61587403 0.13698558 -515.77059 0 13600 -515.77059 -515.77059 -0.13826448 -0.042906872 -0.094898902 -0.27698767 -515.77059 0 13700 -515.77059 -515.77059 0.0054498136 -0.0042205537 0.016189096 0.0043808982 -515.77059 0 13800 -515.77059 -515.77059 1.2927798e-05 1.0258353e-05 1.4079073e-05 1.4445967e-05 -515.77059 0 13870 -515.77059 -515.77059 -1.6570057e-08 -2.5520455e-08 1.3177264e-08 -3.7366981e-08 -515.77059 0 Loop time of 0.672749 on 1 procs for 539 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 = -515.770548132 -515.77058582 -515.77058582 Force two-norm initial, final = 0.11457 6.43951e-11 Force max component initial, final = 0.0700528 2.94637e-11 Final line search alpha, max atom move = 1 2.94637e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60736 | 0.60736 | 0.60736 | 0.0 | 90.28 Neigh | 0.0024402 | 0.0024402 | 0.0024402 | 0.0 | 0.36 Comm | 0.015266 | 0.015266 | 0.015266 | 0.0 | 2.27 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.07 Other | | 0.04706 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20350 ave 20350 max 20350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20350 Ave neighs/atom = 175.431 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 : 13870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13870 -515.75708 -515.75708 26.187765 -75.750129 78.168187 76.145235 -515.75708 0 13900 -515.75712 -515.75712 -3.893226 -5.0046148 -11.985799 5.3107354 -515.75712 0 14000 -515.75712 -515.75712 0.060372164 0.8294271 0.36420564 -1.0125162 -515.75712 0 14100 -515.75712 -515.75712 0.39579336 0.5108621 0.45243576 0.22408222 -515.75712 0 14200 -515.75712 -515.75712 -0.011874626 -0.036132763 0.030655526 -0.03014664 -515.75712 0 14300 -515.75712 -515.75712 0.002635384 -0.0020520657 0.0058072251 0.0041509927 -515.75712 0 14400 -515.75712 -515.75712 1.4371889e-06 1.7370972e-05 1.940752e-06 -1.5000158e-05 -515.75712 0 14500 -515.75712 -515.75712 -2.3454768e-08 -9.7678235e-08 3.3254017e-08 -5.9400843e-09 -515.75712 0 14519 -515.75712 -515.75712 -7.8997472e-08 -6.8454783e-08 -4.7718628e-08 -1.20819e-07 -515.75712 0 Loop time of 0.80592 on 1 procs for 649 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 = -515.757081336 -515.757120716 -515.757120716 Force two-norm initial, final = 0.111198 1.23561e-10 Force max component initial, final = 0.061636 9.52656e-11 Final line search alpha, max atom move = 1 9.52656e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72503 | 0.72503 | 0.72503 | 0.0 | 89.96 Neigh | 0.0025043 | 0.0025043 | 0.0025043 | 0.0 | 0.31 Comm | 0.018806 | 0.018806 | 0.018806 | 0.0 | 2.33 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.08 Other | | 0.0588 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20350 ave 20350 max 20350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20350 Ave neighs/atom = 175.431 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 : 14519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14519 -515.74338 -515.74338 32.015443 -63.147719 76.924989 82.269059 -515.74338 0 14600 -515.74342 -515.74342 0.43307585 0.40969995 0.43005715 0.45947045 -515.74342 0 14700 -515.74342 -515.74342 -0.10952032 0.084868484 -0.10054122 -0.31288823 -515.74342 0 14800 -515.74342 -515.74342 -0.19392994 -0.23604091 -0.15143427 -0.19431463 -515.74342 0 14900 -515.74342 -515.74342 -0.20529544 -0.40222813 -0.066065623 -0.14759256 -515.74342 0 15000 -515.74342 -515.74342 -0.00027900275 -0.00026600517 -0.00021387214 -0.00035713094 -515.74342 0 15100 -515.74342 -515.74342 -2.4955454e-07 9.1957834e-07 5.4080652e-08 -1.7223226e-06 -515.74342 0 15200 -515.74342 -515.74342 -3.810649e-08 -2.868267e-08 -2.1294768e-08 -6.4342031e-08 -515.74342 0 15218 -515.74342 -515.74342 -9.1550458e-09 -9.9248222e-09 -2.8953815e-08 1.1413499e-08 -515.74342 0 Loop time of 0.686887 on 1 procs for 699 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 = -515.743376098 -515.743416918 -515.743416918 Force two-norm initial, final = 0.108663 2.98581e-11 Force max component initial, final = 0.0648699 2.283e-11 Final line search alpha, max atom move = 1 2.283e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59889 | 0.59889 | 0.59889 | 0.0 | 87.19 Neigh | 0.009268 | 0.009268 | 0.009268 | 0.0 | 1.35 Comm | 0.019352 | 0.019352 | 0.019352 | 0.0 | 2.82 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.09 Other | | 0.05864 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20350 ave 20350 max 20350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20350 Ave neighs/atom = 175.431 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 : 15218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15218 -515.72947 -515.72947 37.337652 -51.058137 75.36718 87.703913 -515.72947 0 15300 -515.72951 -515.72951 -0.14116371 -0.023391974 -0.53387664 0.13377749 -515.72951 0 15400 -515.72951 -515.72951 0.010787562 0.088690553 -0.059215604 0.0028877371 -515.72951 0 15500 -515.72951 -515.72951 0.025000484 0.042411283 -0.046470875 0.079061043 -515.72951 0 15600 -515.72951 -515.72951 -0.0003647628 -0.00070455254 -0.00058588988 0.00019615403 -515.72951 0 15700 -515.72951 -515.72951 -1.1977066e-07 -1.3411894e-07 -1.3186717e-07 -9.3325876e-08 -515.72951 0 15703 -515.72951 -515.72951 -2.7121333e-07 -2.4975751e-07 -1.9586488e-07 -3.6801759e-07 -515.72951 0 Loop time of 0.730902 on 1 procs for 485 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 = -515.72947224 -515.72951421 -515.72951421 Force two-norm initial, final = 0.106834 3.97521e-10 Force max component initial, final = 0.069156 2.90187e-10 Final line search alpha, max atom move = 1 2.90187e-10 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64529 | 0.64529 | 0.64529 | 0.0 | 88.29 Neigh | 0.0077922 | 0.0077922 | 0.0077922 | 0.0 | 1.07 Comm | 0.013487 | 0.013487 | 0.013487 | 0.0 | 1.85 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.06 Other | | 0.06377 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20350 ave 20350 max 20350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20350 Ave neighs/atom = 175.431 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 : 15703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15703 -515.71541 -515.71541 42.77722 -38.893281 73.843654 93.381287 -515.71541 0 15800 -515.71545 -515.71545 -0.2075917 -0.6517333 0.24496457 -0.21600637 -515.71545 0 15900 -515.71545 -515.71545 -0.13163564 0.25804203 -0.22855506 -0.42439389 -515.71545 0 16000 -515.71545 -515.71545 -0.24059917 -0.14305697 -0.28775267 -0.29098786 -515.71545 0 16100 -515.71545 -515.71545 0.055067637 0.035206482 0.039207711 0.090788719 -515.71545 0 16200 -515.71545 -515.71545 1.9808381e-05 0.00061486317 -0.00098246734 0.00042702932 -515.71545 0 16236 -515.71545 -515.71545 1.5878901e-05 1.6649412e-05 1.4248163e-05 1.6739128e-05 -515.71545 0 Loop time of 0.818257 on 1 procs for 533 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.715410914 -515.715454046 -515.715454046 Force two-norm initial, final = 0.106131 2.77211e-08 Force max component initial, final = 0.0736335 1.31992e-08 Final line search alpha, max atom move = 1 1.31992e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7176 | 0.7176 | 0.7176 | 0.0 | 87.70 Neigh | 0.0024416 | 0.0024416 | 0.0024416 | 0.0 | 0.30 Comm | 0.019263 | 0.019263 | 0.019263 | 0.0 | 2.35 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.07 Other | | 0.07824 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20350 ave 20350 max 20350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20350 Ave neighs/atom = 175.431 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 : 16236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16236 -515.70124 -515.70124 48.320016 -26.659545 72.350118 99.269474 -515.70124 0 16300 -515.70128 -515.70128 0.13713271 0.065812325 0.23999364 0.10559215 -515.70128 0 16400 -515.70128 -515.70128 -0.16825435 0.30162323 -0.051991292 -0.754395 -515.70128 0 16500 -515.70128 -515.70128 -0.69324551 -0.44643795 -1.0168227 -0.61647584 -515.70128 0 16600 -515.70128 -515.70128 -0.033209341 -0.20137053 0.11385664 -0.012114127 -515.70128 0 16700 -515.70128 -515.70128 -0.0018066879 -0.0022663247 4.111632e-05 -0.0031948553 -515.70128 0 16800 -515.70128 -515.70128 -2.0718783e-07 2.3599104e-06 -4.4205687e-06 1.4390948e-06 -515.70128 0 16900 -515.70128 -515.70128 1.6870113e-07 5.2800591e-07 2.8632732e-07 -3.0822985e-07 -515.70128 0 16939 -515.70128 -515.70128 -8.8842611e-09 -1.4841423e-08 -4.0439893e-08 2.8628532e-08 -515.70128 0 Loop time of 0.685219 on 1 procs for 703 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 = -515.701236087 -515.701280408 -515.701280408 Force two-norm initial, final = 0.106595 4.59577e-11 Force max component initial, final = 0.0782776 3.18884e-11 Final line search alpha, max atom move = 1 3.18884e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60224 | 0.60224 | 0.60224 | 0.0 | 87.89 Neigh | 0.0032957 | 0.0032957 | 0.0032957 | 0.0 | 0.48 Comm | 0.019158 | 0.019158 | 0.019158 | 0.0 | 2.80 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.09 Other | | 0.05974 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20334 ave 20334 max 20334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20334 Ave neighs/atom = 175.293 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 : 16939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16939 -515.68699 -515.68699 53.900802 -14.47884 70.868421 105.31283 -515.68699 0 17000 -515.68704 -515.68704 -0.39881162 0.12958364 -0.17189528 -1.1541232 -515.68704 0 17100 -515.68704 -515.68704 0.6994304 0.97062291 0.16752579 0.9601425 -515.68704 0 17200 -515.68704 -515.68704 -0.0070077202 0.051855531 -0.0013619275 -0.071516764 -515.68704 0 17300 -515.68704 -515.68704 -0.0042374834 -0.023868062 0.037942655 -0.026787044 -515.68704 0 17400 -515.68704 -515.68704 -1.2136783e-05 -4.2983792e-05 -2.5914207e-05 3.248765e-05 -515.68704 0 17483 -515.68704 -515.68704 -8.3559539e-09 -3.3079535e-07 3.5115541e-07 -4.5427931e-08 -515.68704 0 Loop time of 1.10184 on 1 procs for 544 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 = -515.686994449 -515.687039987 -515.687039987 Force two-norm initial, final = 0.108217 4.09075e-10 Force max component initial, final = 0.0830445 2.76906e-10 Final line search alpha, max atom move = 1 2.76906e-10 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98617 | 0.98617 | 0.98617 | 0.0 | 89.50 Neigh | 0.001626 | 0.001626 | 0.001626 | 0.0 | 0.15 Comm | 0.026111 | 0.026111 | 0.026111 | 0.0 | 2.37 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.06 Other | | 0.08714 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20326 ave 20326 max 20326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20326 Ave neighs/atom = 175.224 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 : 17483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17483 -515.67274 -515.67274 59.407783 -2.4913602 69.279506 111.4352 -515.67274 0 17500 -515.67278 -515.67278 -2.7210488 1.6968565 -2.1648436 -7.6951594 -515.67278 0 17600 -515.67278 -515.67278 -0.64253004 -0.57962649 0.36180205 -1.7097657 -515.67278 0 17700 -515.67278 -515.67278 0.0049742447 0.0058229516 0.0093733785 -0.00027359601 -515.67278 0 17737 -515.67278 -515.67278 -0.025221095 -0.0036606106 -0.047208687 -0.024793986 -515.67278 0 Loop time of 0.305255 on 1 procs for 254 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 = -515.672735421 -515.672782199 -515.672782199 Force two-norm initial, final = 0.110854 4.2515e-05 Force max component initial, final = 0.0878741 3.72277e-05 Final line search alpha, max atom move = 1 3.72277e-05 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26505 | 0.26505 | 0.26505 | 0.0 | 86.83 Neigh | 0.0027611 | 0.0027611 | 0.0027611 | 0.0 | 0.90 Comm | 0.0086489 | 0.0086489 | 0.0086489 | 0.0 | 2.83 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.09 Other | | 0.02844 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20322 ave 20322 max 20322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20322 Ave neighs/atom = 175.19 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 : 17737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17737 -515.65851 -515.65851 63.850877 7.9147636 66.933054 116.70481 -515.65851 0 17800 -515.65856 -515.65856 1.6019709 2.8370772 0.71115005 1.2576855 -515.65856 0 17900 -515.65856 -515.65856 -0.032100101 -0.062790288 0.23767518 -0.27118519 -515.65856 0 18000 -515.65856 -515.65856 -0.28989023 -0.91635989 -0.21167185 0.25836105 -515.65856 0 18100 -515.65856 -515.65856 -0.01863255 -0.021999632 -0.013119449 -0.020778568 -515.65856 0 18174 -515.65856 -515.65856 -1.0430982e-05 -0.00011369995 3.1802903e-05 5.0604099e-05 -515.65856 0 Loop time of 0.853949 on 1 procs for 437 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 = -515.658509209 -515.658556632 -515.658556632 Force two-norm initial, final = 0.113426 1.06836e-06 Force max component initial, final = 0.0920316 2.13783e-07 Final line search alpha, max atom move = 1 2.13783e-07 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.742 | 0.742 | 0.742 | 0.0 | 86.89 Neigh | 0.003901 | 0.003901 | 0.003901 | 0.0 | 0.46 Comm | 0.036869 | 0.036869 | 0.036869 | 0.0 | 4.32 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.07 Other | | 0.07053 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20322 ave 20322 max 20322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20322 Ave neighs/atom = 175.19 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 : 18174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18174 -515.64437 -515.64437 66.780688 15.702875 64.59006 120.04913 -515.64437 0 18200 -515.64441 -515.64441 6.6235983 4.9310408 9.4691278 5.4706264 -515.64441 0 18300 -515.64441 -515.64441 -1.1285246 -1.7822485 -1.1567418 -0.44658366 -515.64441 0 18400 -515.64441 -515.64441 0.044306642 0.071506184 0.050939879 0.010473863 -515.64441 0 18500 -515.64441 -515.64441 0.025957553 0.017652764 -0.057338716 0.11755861 -515.64441 0 18538 -515.64441 -515.64441 -0.017526739 0.0036303319 -0.041486928 -0.01472362 -515.64441 0 Loop time of 0.706674 on 1 procs for 364 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 = -515.644367978 -515.644414633 -515.644414633 Force two-norm initial, final = 0.115004 3.52012e-05 Force max component initial, final = 0.0946713 3.27176e-05 Final line search alpha, max atom move = 1 3.27176e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62801 | 0.62801 | 0.62801 | 0.0 | 88.87 Neigh | 0.0060871 | 0.0060871 | 0.0060871 | 0.0 | 0.86 Comm | 0.013005 | 0.013005 | 0.013005 | 0.0 | 1.84 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.06 Other | | 0.05906 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20322 ave 20322 max 20322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20322 Ave neighs/atom = 175.19 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 : 18538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18538 -515.63037 -515.63037 69.390119 23.002384 62.16932 122.99865 -515.63037 0 18600 -515.63041 -515.63041 -0.23867204 -0.64098376 -0.14199849 0.066966125 -515.63041 0 18700 -515.63041 -515.63041 0.12319377 0.24315832 0.40083004 -0.27440705 -515.63041 0 18800 -515.63041 -515.63041 0.027072806 0.096148042 -0.030921555 0.015991929 -515.63041 0 18900 -515.63041 -515.63041 -0.0010909896 -0.00095783783 -0.00092348466 -0.0013916462 -515.63041 0 19000 -515.63041 -515.63041 -9.3727424e-06 1.1053434e-05 -1.8751793e-05 -2.0419868e-05 -515.63041 0 19095 -515.63041 -515.63041 -2.7810688e-08 -2.5143402e-08 -2.9169138e-08 -2.9119523e-08 -515.63041 0 Loop time of 0.644477 on 1 procs for 557 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 = -515.630368858 -515.630414531 -515.630414531 Force two-norm initial, final = 0.116592 4.30013e-11 Force max component initial, final = 0.097 2.30042e-11 Final line search alpha, max atom move = 1 2.30042e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55835 | 0.55835 | 0.55835 | 0.0 | 86.64 Neigh | 0.0038602 | 0.0038602 | 0.0038602 | 0.0 | 0.60 Comm | 0.017525 | 0.017525 | 0.017525 | 0.0 | 2.72 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.10 Other | | 0.06401 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20322 ave 20322 max 20322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20322 Ave neighs/atom = 175.19 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 : 19095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19095 -515.61657 -515.61657 71.749132 29.730283 59.789221 125.72789 -515.61657 0 19100 -515.61661 -515.61661 -57.926956 -59.515277 -60.960429 -53.305163 -515.61661 0 19200 -515.61662 -515.61662 -2.0100119 -0.79634911 -3.1238573 -2.1098294 -515.61662 0 19300 -515.61662 -515.61662 -1.6043611 -2.6356026 -0.36602839 -1.8114522 -515.61662 0 19400 -515.61662 -515.61662 -0.99036461 -1.6234601 -0.22976315 -1.1178705 -515.61662 0 19500 -515.61662 -515.61662 -0.05806827 -0.66992522 0.13927241 0.356448 -515.61662 0 19600 -515.61662 -515.61662 -0.0025933933 -0.00893517 -0.0063843349 0.0075393251 -515.61662 0 19700 -515.61662 -515.61662 -1.5746944e-05 -0.0033189837 -0.0001653287 0.0034370716 -515.61662 0 19755 -515.61662 -515.61662 0.0030670407 0.00058698098 0.0042925071 0.0043216339 -515.61662 0 Loop time of 1.1051 on 1 procs for 660 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 = -515.616571862 -515.616616487 -515.616616487 Force two-norm initial, final = 0.118282 5.22296e-06 Force max component initial, final = 0.0991552 3.40829e-06 Final line search alpha, max atom move = 1 3.40829e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99195 | 0.99195 | 0.99195 | 0.0 | 89.76 Neigh | 0.0041482 | 0.0041482 | 0.0041482 | 0.0 | 0.38 Comm | 0.032274 | 0.032274 | 0.032274 | 0.0 | 2.92 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.06 Other | | 0.07587 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20322 ave 20322 max 20322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20322 Ave neighs/atom = 175.19 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 : 19755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19755 -515.60303 -515.60303 72.958424 34.031246 57.162249 127.68178 -515.60303 0 19800 -515.60308 -515.60308 9.9262567 20.172514 -0.92056674 10.526823 -515.60308 0 19900 -515.60308 -515.60308 -1.1399161 -0.53751236 -1.6026779 -1.279558 -515.60308 0 20000 -515.60308 -515.60308 -0.13641294 -0.35221968 -0.071675208 0.014656074 -515.60308 0 20100 -515.60308 -515.60308 -0.020434035 -0.037297423 0.046893239 -0.070897921 -515.60308 0 20200 -515.60308 -515.60308 9.378807e-05 0.00028206122 0.00029097202 -0.00029166903 -515.60308 0 20300 -515.60308 -515.60308 2.1465672e-07 2.261925e-07 4.0339543e-07 1.4382234e-08 -515.60308 0 20400 -515.60308 -515.60308 8.6117125e-09 5.5356386e-08 1.6698687e-08 -4.6219936e-08 -515.60308 0 Loop time of 0.982748 on 1 procs for 645 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 = -515.603033287 -515.603076466 -515.603076466 Force two-norm initial, final = 0.119173 1.46039e-10 Force max component initial, final = 0.100699 4.3659e-11 Final line search alpha, max atom move = 1 4.3659e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86854 | 0.86854 | 0.86854 | 0.0 | 88.38 Neigh | 0.0046856 | 0.0046856 | 0.0046856 | 0.0 | 0.48 Comm | 0.018377 | 0.018377 | 0.018377 | 0.0 | 1.87 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.07 Other | | 0.09034 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20322 ave 20322 max 20322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20322 Ave neighs/atom = 175.19 Neighbor list builds = 8 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 : 20400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20400 -515.58981 -515.58981 73.972555 38.038065 54.524696 129.3549 -515.58981 0 20500 -515.58985 -515.58985 -1.9169655 -2.8086785 -0.24174654 -2.7004714 -515.58985 0 20600 -515.58985 -515.58985 0.012776726 -0.011524801 0.00059264237 0.049262337 -515.58985 0 20700 -515.58985 -515.58985 -0.00764087 -0.012438743 -0.011428502 0.00094463554 -515.58985 0 20800 -515.58985 -515.58985 -1.2666746e-05 -0.00015540871 -9.37045e-05 0.00021111297 -515.58985 0 20900 -515.58985 -515.58985 6.1558063e-07 5.5789071e-07 3.1257446e-07 9.7627674e-07 -515.58985 0 20943 -515.58985 -515.58985 1.5112698e-08 3.6468265e-08 -1.1427688e-08 2.0297518e-08 -515.58985 0 Loop time of 0.813106 on 1 procs for 543 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 = -515.589806272 -515.589848028 -515.589848028 Force two-norm initial, final = 0.119964 5.02896e-11 Force max component initial, final = 0.102022 2.8763e-11 Final line search alpha, max atom move = 1 2.8763e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70556 | 0.70556 | 0.70556 | 0.0 | 86.77 Neigh | 0.022628 | 0.022628 | 0.022628 | 0.0 | 2.78 Comm | 0.01538 | 0.01538 | 0.01538 | 0.0 | 1.89 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.07 Other | | 0.06887 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20322 ave 20322 max 20322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20322 Ave neighs/atom = 175.19 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 : 20943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20943 -515.57695 -515.57695 74.825214 41.930351 51.883568 130.66172 -515.57695 0 21000 -515.57699 -515.57699 -1.0776892 5.8209139 -3.3734693 -5.6805122 -515.57699 0 21100 -515.57699 -515.57699 -0.011418874 -0.054834386 0.014324834 0.0062529307 -515.57699 0 21200 -515.57699 -515.57699 -0.03244639 -0.025559109 -0.043772926 -0.028007134 -515.57699 0 21300 -515.57699 -515.57699 -4.0606451e-06 8.8421992e-06 -0.00014973919 0.00012871506 -515.57699 0 21400 -515.57699 -515.57699 -8.7509136e-09 -1.9082893e-07 -1.3613686e-07 3.0071306e-07 -515.57699 0 21408 -515.57699 -515.57699 6.6222326e-08 1.9838591e-06 -2.3184974e-06 5.3330532e-07 -515.57699 0 Loop time of 0.571141 on 1 procs for 465 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 = -515.576945711 -515.576986069 -515.576986069 Force two-norm initial, final = 0.120621 2.45219e-09 Force max component initial, final = 0.103056 1.82873e-09 Final line search alpha, max atom move = 1 1.82873e-09 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51153 | 0.51153 | 0.51153 | 0.0 | 89.56 Neigh | 0.0045333 | 0.0045333 | 0.0045333 | 0.0 | 0.79 Comm | 0.013335 | 0.013335 | 0.013335 | 0.0 | 2.33 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.08 Other | | 0.04119 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20322 ave 20322 max 20322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20322 Ave neighs/atom = 175.19 Neighbor list builds = 10 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 : 21408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21408 -515.56451 -515.56451 74.002173 43.835765 48.810299 129.36046 -515.56451 0 21500 -515.56454 -515.56454 0.47172465 1.0990271 0.91915579 -0.60300894 -515.56454 0 21600 -515.56454 -515.56454 -0.31289595 -0.2316015 -0.46231338 -0.24477296 -515.56454 0 21700 -515.56454 -515.56454 0.078959147 0.092965802 0.28815622 -0.14424458 -515.56454 0 21800 -515.56454 -515.56454 0.0033669253 -0.0015041961 -0.0018470394 0.013452011 -515.56454 0 21900 -515.56454 -515.56454 -1.1690076e-06 -1.2219572e-06 -9.2865609e-07 -1.3564096e-06 -515.56454 0 21993 -515.56454 -515.56454 -2.3610069e-08 -2.2521743e-08 -5.4269307e-08 5.9608438e-09 -515.56454 0 Loop time of 0.630105 on 1 procs for 585 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 = -515.564505484 -515.564543461 -515.564543461 Force two-norm initial, final = 0.118961 5.80372e-11 Force max component initial, final = 0.102033 4.28067e-11 Final line search alpha, max atom move = 1 4.28067e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53101 | 0.53101 | 0.53101 | 0.0 | 84.27 Neigh | 0.0041118 | 0.0041118 | 0.0041118 | 0.0 | 0.65 Comm | 0.015643 | 0.015643 | 0.015643 | 0.0 | 2.48 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.08 Other | | 0.07875 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20322 ave 20322 max 20322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20322 Ave neighs/atom = 175.19 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 : 21993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21993 -515.55254 -515.55254 71.443999 43.150644 45.628384 125.55297 -515.55254 0 22000 -515.55256 -515.55256 -1.4477022 13.204437 4.7509205 -22.298464 -515.55256 0 22100 -515.55257 -515.55257 -0.2176646 1.5796939 -2.0576204 -0.17506734 -515.55257 0 22200 -515.55257 -515.55257 -0.10569138 -0.079121537 -0.030404448 -0.20754817 -515.55257 0 22300 -515.55257 -515.55257 -0.0023857458 -0.026060377 0.025781504 -0.0068783642 -515.55257 0 22400 -515.55257 -515.55257 -0.00021744588 -0.00035330018 -0.00013673315 -0.00016230432 -515.55257 0 22500 -515.55257 -515.55257 -6.5773025e-08 -1.1032822e-07 -7.1619183e-08 -1.537167e-08 -515.55257 0 22526 -515.55257 -515.55257 -1.8039764e-08 -2.5984975e-08 -6.6597809e-09 -2.1474536e-08 -515.55257 0 Loop time of 1.09868 on 1 procs for 533 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 = -515.552539511 -515.552573908 -515.552573908 Force two-norm initial, final = 0.114868 3.30248e-11 Force max component initial, final = 0.0990334 2.04967e-11 Final line search alpha, max atom move = 1 2.04967e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99169 | 0.99169 | 0.99169 | 0.0 | 90.26 Neigh | 0.0029001 | 0.0029001 | 0.0029001 | 0.0 | 0.26 Comm | 0.04583 | 0.04583 | 0.04583 | 0.0 | 4.17 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.05 Other | | 0.05754 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20322 ave 20322 max 20322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20322 Ave neighs/atom = 175.19 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 : 22526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22526 -515.5411 -515.5411 68.640883 42.203515 42.480249 121.23889 -515.5411 0 22600 -515.54114 -515.54114 1.0563928 -0.34031752 3.139784 0.36971188 -515.54114 0 22700 -515.54114 -515.54114 0.1563408 0.12328414 -0.11827909 0.46401734 -515.54114 0 22800 -515.54114 -515.54114 0.037426957 0.060368946 0.093742408 -0.041830483 -515.54114 0 22900 -515.54114 -515.54114 0.11090737 -0.051855575 0.04317436 0.34140332 -515.54114 0 23000 -515.54114 -515.54114 6.7758358e-05 -8.5294395e-05 0.00019710863 9.1460837e-05 -515.54114 0 23100 -515.54114 -515.54114 6.797686e-08 -7.0322994e-07 1.0975812e-06 -1.904207e-07 -515.54114 0 23128 -515.54114 -515.54114 4.0535806e-07 5.353478e-07 1.162926e-06 -4.8219959e-07 -515.54114 0 Loop time of 0.905576 on 1 procs for 602 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.541104841 -515.541135654 -515.541135654 Force two-norm initial, final = 0.110387 1.08674e-09 Force max component initial, final = 0.0956337 9.17357e-10 Final line search alpha, max atom move = 1 9.17357e-10 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78278 | 0.78278 | 0.78278 | 0.0 | 86.44 Neigh | 0.0055852 | 0.0055852 | 0.0055852 | 0.0 | 0.62 Comm | 0.020659 | 0.020659 | 0.020659 | 0.0 | 2.28 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.08 Other | | 0.09568 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20322 ave 20322 max 20322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20322 Ave neighs/atom = 175.19 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 : 23128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23128 -515.53026 -515.53026 65.209912 40.141022 39.264229 116.22449 -515.53026 0 23200 -515.53029 -515.53029 0.82891558 2.0837459 1.6023949 -1.1993941 -515.53029 0 23300 -515.53029 -515.53029 0.080844087 0.64940218 0.065084712 -0.47195463 -515.53029 0 23400 -515.53029 -515.53029 0.024320266 -0.033236982 -0.027411708 0.13360949 -515.53029 0 23500 -515.53029 -515.53029 0.00029410099 0.00086284475 0.00066189213 -0.00064243391 -515.53029 0 23547 -515.53029 -515.53029 3.924398e-05 4.4202376e-05 4.8157617e-05 2.5371948e-05 -515.53029 0 Loop time of 0.590464 on 1 procs for 419 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.530259101 -515.530286263 -515.530286263 Force two-norm initial, final = 0.105144 5.62077e-08 Force max component initial, final = 0.0916813 3.79896e-08 Final line search alpha, max atom move = 1 3.79896e-08 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47263 | 0.47263 | 0.47263 | 0.0 | 80.04 Neigh | 0.0079877 | 0.0079877 | 0.0079877 | 0.0 | 1.35 Comm | 0.014478 | 0.014478 | 0.014478 | 0.0 | 2.45 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.08 Other | | 0.09481 | | | 16.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20306 ave 20306 max 20306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20306 Ave neighs/atom = 175.052 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 : 23547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23547 -515.52005 -515.52005 60.551547 35.757193 35.794864 110.10258 -515.52005 0 23600 -515.52008 -515.52008 -1.593777 -3.542706 -4.9088655 3.6702405 -515.52008 0 23700 -515.52008 -515.52008 0.12369679 0.499175 -0.18632063 0.058236007 -515.52008 0 23800 -515.52008 -515.52008 0.025963456 0.034123815 0.031654858 0.012111696 -515.52008 0 23900 -515.52008 -515.52008 0.00065211535 0.023801294 -0.027598263 0.0057533143 -515.52008 0 24000 -515.52008 -515.52008 1.6797512e-05 1.5545936e-05 1.7800139e-05 1.7046462e-05 -515.52008 0 24088 -515.52008 -515.52008 -2.2625812e-08 -5.8783e-09 -1.9111337e-08 -4.2887801e-08 -515.52008 0 Loop time of 1.13529 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 = -515.520053621 -515.520076919 -515.520076919 Force two-norm initial, final = 0.0985114 3.74224e-11 Force max component initial, final = 0.0868548 3.38324e-11 Final line search alpha, max atom move = 1 3.38324e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95838 | 0.95838 | 0.95838 | 0.0 | 84.42 Neigh | 0.0085492 | 0.0085492 | 0.0085492 | 0.0 | 0.75 Comm | 0.038602 | 0.038602 | 0.038602 | 0.0 | 3.40 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.06 Other | | 0.1289 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 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 : 24088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24088 -515.51053 -515.51053 55.950571 31.969494 31.800561 104.08166 -515.51053 0 24100 -515.51055 -515.51055 1.509679 -6.4877768 22.150957 -11.134143 -515.51055 0 24200 -515.51055 -515.51055 0.20389221 0.04434007 0.091112962 0.47622359 -515.51055 0 24300 -515.51055 -515.51055 -0.057885989 0.22025143 -0.034716794 -0.3591926 -515.51055 0 24400 -515.51055 -515.51055 0.13101407 0.11596848 0.066924927 0.21014881 -515.51055 0 24500 -515.51055 -515.51055 0.0045983422 0.049423709 -0.036477587 0.00084890429 -515.51055 0 24600 -515.51055 -515.51055 0.00011332445 0.00014704334 0.00012376989 6.9160109e-05 -515.51055 0 24700 -515.51055 -515.51055 1.0728514e-05 5.6380636e-06 9.4941712e-06 1.7053309e-05 -515.51055 0 24800 -515.51055 -515.51055 8.1712153e-08 7.2792587e-08 -9.9909522e-08 2.7225339e-07 -515.51055 0 24896 -515.51055 -515.51055 4.1387399e-08 4.0264563e-09 6.9687491e-08 5.0448248e-08 -515.51055 0 Loop time of 1.02925 on 1 procs for 808 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 = -515.510533849 -515.510553701 -515.510553701 Force two-norm initial, final = 0.0920389 6.82754e-11 Force max component initial, final = 0.0821076 5.49767e-11 Final line search alpha, max atom move = 1 5.49767e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88351 | 0.88351 | 0.88351 | 0.0 | 85.84 Neigh | 0.006186 | 0.006186 | 0.006186 | 0.0 | 0.60 Comm | 0.027426 | 0.027426 | 0.027426 | 0.0 | 2.66 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.09 Other | | 0.111 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 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 : 24896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24896 -515.50173 -515.50173 52.85834 30.799541 27.749472 100.02601 -515.50173 0 24900 -515.50174 -515.50174 -31.585403 -103.35309 -62.36628 70.963161 -515.50174 0 25000 -515.50175 -515.50175 0.91566682 1.0305862 0.82823641 0.88817781 -515.50175 0 25100 -515.50175 -515.50175 -0.048122242 -0.0087327429 -0.060332126 -0.075301858 -515.50175 0 25200 -515.50175 -515.50175 -3.5929745e-05 0.00014255403 -0.00068546588 0.00043512261 -515.50175 0 25300 -515.50175 -515.50175 1.1044228e-06 1.0700932e-06 1.061705e-06 1.1814704e-06 -515.50175 0 25400 -515.50175 -515.50175 -2.9782249e-08 -3.7577959e-08 -1.976352e-08 -3.2005268e-08 -515.50175 0 Loop time of 0.974547 on 1 procs for 504 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 = -515.501732501 -515.501749915 -515.501749915 Force two-norm initial, final = 0.0876445 5.43043e-11 Force max component initial, final = 0.0789103 2.96456e-11 Final line search alpha, max atom move = 1 2.96456e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83087 | 0.83087 | 0.83087 | 0.0 | 85.26 Neigh | 0.0072327 | 0.0072327 | 0.0072327 | 0.0 | 0.74 Comm | 0.017787 | 0.017787 | 0.017787 | 0.0 | 1.83 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.06 Other | | 0.1179 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 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 : 25400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25400 -515.49368 -515.49368 49.624981 29.535293 23.734324 95.605326 -515.49368 0 25500 -515.49369 -515.49369 0.1820218 -0.62519794 0.3449272 0.82633615 -515.49369 0 25600 -515.49369 -515.49369 -0.03015943 -0.035972621 -0.0266613 -0.027844369 -515.49369 0 25700 -515.49369 -515.49369 0.0010865846 0.0017346804 0.0066271003 -0.005102027 -515.49369 0 25800 -515.49369 -515.49369 -1.1379893e-06 0.00023186043 -0.00024389245 8.6180488e-06 -515.49369 0 25843 -515.49369 -515.49369 -3.9552938e-07 -9.3365965e-08 -5.3128041e-07 -5.6194175e-07 -515.49369 0 Loop time of 0.631541 on 1 procs for 443 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 = -515.493676641 -515.493691738 -515.493691738 Force two-norm initial, final = 0.0830418 6.56504e-10 Force max component initial, final = 0.0754248 4.43328e-10 Final line search alpha, max atom move = 1 4.43328e-10 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54243 | 0.54243 | 0.54243 | 0.0 | 85.89 Neigh | 0.020761 | 0.020761 | 0.020761 | 0.0 | 3.29 Comm | 0.016016 | 0.016016 | 0.016016 | 0.0 | 2.54 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.08 Other | | 0.0517 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 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 : 25843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25843 -515.48639 -515.48639 46.105618 27.983017 19.709758 90.62408 -515.48639 0 25900 -515.4864 -515.4864 1.467462 0.48848495 2.9437983 0.97010277 -515.4864 0 26000 -515.4864 -515.4864 -0.19513544 -0.13536278 -0.2285775 -0.22146605 -515.4864 0 26100 -515.4864 -515.4864 -0.007448696 -0.009666626 -0.00093524682 -0.011744215 -515.4864 0 26200 -515.4864 -515.4864 0.00022795823 0.0055381362 0.0026521571 -0.0075064186 -515.4864 0 26300 -515.4864 -515.4864 -2.4491377e-06 -2.4979662e-05 -1.1454725e-05 2.9086974e-05 -515.4864 0 26349 -515.4864 -515.4864 2.491065e-09 2.38775e-08 9.6386898e-09 -2.6042995e-08 -515.4864 0 Loop time of 0.89671 on 1 procs for 506 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 = -515.486391927 -515.486404788 -515.486404788 Force two-norm initial, final = 0.0780357 4.10772e-11 Force max component initial, final = 0.0714967 2.05464e-11 Final line search alpha, max atom move = 1 2.05464e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75711 | 0.75711 | 0.75711 | 0.0 | 84.43 Neigh | 0.0066085 | 0.0066085 | 0.0066085 | 0.0 | 0.74 Comm | 0.029919 | 0.029919 | 0.029919 | 0.0 | 3.34 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.07 Other | | 0.1024 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 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 : 26349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26349 -515.4799 -515.4799 42.143858 26.070629 15.356309 85.004635 -515.4799 0 26400 -515.47991 -515.47991 -3.7455489 -6.2295726 -1.102349 -3.9047253 -515.47991 0 26500 -515.47991 -515.47991 -0.014914774 -0.018765531 -0.032018019 0.0060392282 -515.47991 0 26600 -515.47991 -515.47991 -0.00023886419 -0.00056826138 -0.00030928259 0.0001609514 -515.47991 0 26700 -515.47991 -515.47991 -8.1602609e-06 -6.8041595e-06 -5.7308863e-06 -1.1945737e-05 -515.47991 0 26782 -515.47991 -515.47991 -1.7389549e-08 -3.8408599e-08 -3.1215141e-08 1.7455093e-08 -515.47991 0 Loop time of 0.762451 on 1 procs for 433 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 = -515.479903221 -515.47991394 -515.47991394 Force two-norm initial, final = 0.0725129 6.41231e-11 Force max component initial, final = 0.0670649 3.0303e-11 Final line search alpha, max atom move = 1 3.0303e-11 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66411 | 0.66411 | 0.66411 | 0.0 | 87.10 Neigh | 0.0087337 | 0.0087337 | 0.0087337 | 0.0 | 1.15 Comm | 0.031944 | 0.031944 | 0.031944 | 0.0 | 4.19 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.07 Other | | 0.05706 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 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 : 26782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26782 -515.47423 -515.47423 37.873969 23.862894 10.957165 78.801846 -515.47423 0 26800 -515.47424 -515.47424 4.7734784 13.634789 1.601965 -0.91631878 -515.47424 0 26900 -515.47424 -515.47424 -0.57827171 -0.59990269 -0.88284873 -0.25206371 -515.47424 0 27000 -515.47424 -515.47424 -0.011711775 -0.028121175 0.021503391 -0.028517541 -515.47424 0 27100 -515.47424 -515.47424 -0.0093015439 -0.0098526205 -0.019347899 0.0012958873 -515.47424 0 27200 -515.47424 -515.47424 0.00059611815 0.000539902 0.0005099196 0.00073853284 -515.47424 0 27300 -515.47424 -515.47424 5.7115083e-07 6.0378211e-07 5.3685103e-07 5.7281935e-07 -515.47424 0 27356 -515.47424 -515.47424 1.7305006e-08 1.4463038e-08 1.5023725e-08 2.2428256e-08 -515.47424 0 Loop time of 0.856618 on 1 procs for 574 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 = -515.474234535 -515.474243248 -515.474243248 Force two-norm initial, final = 0.066594 2.94719e-11 Force max component initial, final = 0.0621725 1.76953e-11 Final line search alpha, max atom move = 1 1.76953e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73767 | 0.73767 | 0.73767 | 0.0 | 86.11 Neigh | 0.0075474 | 0.0075474 | 0.0075474 | 0.0 | 0.88 Comm | 0.020101 | 0.020101 | 0.020101 | 0.0 | 2.35 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.08 Other | | 0.09046 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20290 ave 20290 max 20290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20290 Ave neighs/atom = 174.914 Neighbor list builds = 14 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 : 27356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27356 -515.46941 -515.46941 33.284577 21.356708 6.5006931 71.99633 -515.46941 0 27400 -515.46942 -515.46942 0.98728458 -0.65645342 4.4252954 -0.80698827 -515.46942 0 27500 -515.46942 -515.46942 0.13666833 -0.0054739665 0.18405506 0.2314239 -515.46942 0 27600 -515.46942 -515.46942 0.0018935763 0.0023638833 0.00015834959 0.003158496 -515.46942 0 27612 -515.46942 -515.46942 0.0017523591 -0.00039787771 0.0040915335 0.0015634214 -515.46942 0 Loop time of 0.587717 on 1 procs for 256 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 = -515.469409258 -515.469416125 -515.469416125 Force two-norm initial, final = 0.0602884 3.73294e-06 Force max component initial, final = 0.0568042 3.22825e-06 Final line search alpha, max atom move = 1 3.22825e-06 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49884 | 0.49884 | 0.49884 | 0.0 | 84.88 Neigh | 0.0063851 | 0.0063851 | 0.0063851 | 0.0 | 1.09 Comm | 0.0084288 | 0.0084288 | 0.0084288 | 0.0 | 1.43 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.05 Other | | 0.0737 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 27612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27612 -515.46544 -515.46544 29.625467 20.803008 1.5339356 66.539458 -515.46544 0 27700 -515.46545 -515.46545 -0.026423692 -0.16139106 -0.12097076 0.20309074 -515.46545 0 27800 -515.46545 -515.46545 0.31179401 0.37221145 0.33619924 0.22697135 -515.46545 0 27900 -515.46545 -515.46545 -0.0081783055 -0.019330998 0.035817377 -0.041021295 -515.46545 0 28000 -515.46545 -515.46545 -1.9958572e-06 -8.9649301e-06 -2.1287051e-06 5.1060636e-06 -515.46545 0 28037 -515.46545 -515.46545 3.6423769e-06 4.4645872e-06 4.5070802e-06 1.9554633e-06 -515.46545 0 Loop time of 0.523063 on 1 procs for 425 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 = -515.465443804 -515.465449546 -515.465449546 Force two-norm initial, final = 0.0556907 1.10859e-08 Force max component initial, final = 0.0524996 3.55618e-09 Final line search alpha, max atom move = 1 3.55618e-09 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46764 | 0.46764 | 0.46764 | 0.0 | 89.40 Neigh | 0.0069673 | 0.0069673 | 0.0069673 | 0.0 | 1.33 Comm | 0.011639 | 0.011639 | 0.011639 | 0.0 | 2.23 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.07 Other | | 0.03635 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 28037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28037 -515.46234 -515.46234 26.886356 21.791973 -3.4583547 62.32545 -515.46234 0 28100 -515.46235 -515.46235 0.69585388 0.20567374 1.2537562 0.62813168 -515.46235 0 28200 -515.46235 -515.46235 0.038697036 -0.032020953 0.098735364 0.049376698 -515.46235 0 28300 -515.46235 -515.46235 -0.13395895 -0.12520254 -0.16579846 -0.11087586 -515.46235 0 28400 -515.46235 -515.46235 -0.0025793505 -0.019621939 0.0032801517 0.0086037355 -515.46235 0 28500 -515.46235 -515.46235 -1.5498148e-06 2.6816543e-06 -2.3592645e-07 -7.0951722e-06 -515.46235 0 28600 -515.46235 -515.46235 6.4519187e-09 1.41526e-07 -6.1366081e-08 -6.0804164e-08 -515.46235 0 28602 -515.46235 -515.46235 -1.5733196e-08 -1.198388e-08 -1.0105318e-08 -2.5110389e-08 -515.46235 0 Loop time of 0.665721 on 1 procs for 565 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 = -515.462340341 -515.462345506 -515.462345506 Force two-norm initial, final = 0.0527663 3.57879e-11 Force max component initial, final = 0.0491755 1.98124e-11 Final line search alpha, max atom move = 1 1.98124e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5969 | 0.5969 | 0.5969 | 0.0 | 89.66 Neigh | 0.0016704 | 0.0016704 | 0.0016704 | 0.0 | 0.25 Comm | 0.015762 | 0.015762 | 0.015762 | 0.0 | 2.37 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.08 Other | | 0.0507 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 28602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28602 -515.4601 -515.4601 24.881521 23.619658 -8.0870848 59.111991 -515.4601 0 28700 -515.46011 -515.46011 0.34702378 0.74532204 1.2078196 -0.91207033 -515.46011 0 28800 -515.46011 -515.46011 0.65628857 1.1194938 0.43753877 0.41183313 -515.46011 0 28900 -515.46011 -515.46011 0.26765919 0.33622653 0.068411953 0.3983391 -515.46011 0 29000 -515.46011 -515.46011 0.002054841 0.0048840209 0.0022837005 -0.0010031985 -515.46011 0 29100 -515.46011 -515.46011 1.4811717e-05 4.5519515e-05 -2.9072823e-05 2.7988458e-05 -515.46011 0 29200 -515.46011 -515.46011 5.6488516e-07 4.5551935e-07 6.5920182e-07 5.7993431e-07 -515.46011 0 29267 -515.46011 -515.46011 1.7047944e-09 -8.8917719e-10 -3.7661729e-10 6.3801776e-09 -515.46011 0 Loop time of 0.846527 on 1 procs for 665 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 = -515.460100695 -515.460105481 -515.460105481 Force two-norm initial, final = 0.0511683 8.95638e-12 Force max component initial, final = 0.0466407 5.03409e-12 Final line search alpha, max atom move = 1 5.03409e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73404 | 0.73404 | 0.73404 | 0.0 | 86.71 Neigh | 0.0016472 | 0.0016472 | 0.0016472 | 0.0 | 0.19 Comm | 0.030617 | 0.030617 | 0.030617 | 0.0 | 3.62 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.08 Other | | 0.07944 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 29267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29267 -515.45873 -515.45873 22.708239 25.21136 -12.635517 55.548874 -515.45873 0 29300 -515.45873 -515.45873 0.60473522 3.1505362 6.4218422 -7.7581728 -515.45873 0 29400 -515.45873 -515.45873 0.32483812 0.41388502 0.27467187 0.28595747 -515.45873 0 29500 -515.45873 -515.45873 0.20111947 0.13377667 0.28431067 0.18527107 -515.45873 0 29600 -515.45873 -515.45873 -0.050157278 0.096498883 -0.1298816 -0.11708912 -515.45873 0 29700 -515.45873 -515.45873 0.0014263624 0.0014598708 0.0037566646 -0.00093744828 -515.45873 0 29800 -515.45873 -515.45873 0.00029420557 4.1930224e-05 0.00079328189 4.7404607e-05 -515.45873 0 29900 -515.45873 -515.45873 3.9215435e-06 3.1400747e-06 3.6078674e-06 5.0166882e-06 -515.45873 0 30000 -515.45873 -515.45873 6.6574988e-09 -4.5466407e-08 -6.0192049e-09 7.1458108e-08 -515.45873 0 30047 -515.45873 -515.45873 -1.4277394e-08 -1.49742e-08 -1.4588285e-08 -1.3269696e-08 -515.45873 0 Loop time of 0.913994 on 1 procs for 780 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 = -515.458727508 -515.458731957 -515.458731957 Force two-norm initial, final = 0.0496475 2.32745e-11 Force max component initial, final = 0.0438299 1.18151e-11 Final line search alpha, max atom move = 1 1.18151e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81409 | 0.81409 | 0.81409 | 0.0 | 89.07 Neigh | 0.0035269 | 0.0035269 | 0.0035269 | 0.0 | 0.39 Comm | 0.022614 | 0.022614 | 0.022614 | 0.0 | 2.47 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.08 Other | | 0.07283 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 30047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30047 -515.45822 -515.45822 19.478028 25.397946 -17.493886 50.530025 -515.45822 0 30100 -515.45823 -515.45823 0.48634029 0.39501391 0.47406866 0.58993831 -515.45823 0 30200 -515.45823 -515.45823 -0.23617973 -0.37123582 0.067855227 -0.40515859 -515.45823 0 30300 -515.45823 -515.45823 0.1196841 0.092070978 0.19100118 0.075980157 -515.45823 0 30400 -515.45823 -515.45823 0.045766383 0.17499184 -0.45459076 0.41689807 -515.45823 0 30500 -515.45823 -515.45823 -4.302739e-05 0.00094528567 0.00030898286 -0.0013833507 -515.45823 0 30600 -515.45823 -515.45823 1.337105e-05 7.8157818e-06 -7.3752637e-06 3.9672633e-05 -515.45823 0 30675 -515.45823 -515.45823 -5.236686e-08 -5.0691018e-08 -4.7008498e-08 -5.9401065e-08 -515.45823 0 Loop time of 0.829131 on 1 procs for 628 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 = -515.458221092 -515.45822522 -515.45822522 Force two-norm initial, final = 0.0472002 9.62453e-11 Force max component initial, final = 0.0398703 4.68697e-11 Final line search alpha, max atom move = 1 4.68697e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72737 | 0.72737 | 0.72737 | 0.0 | 87.73 Neigh | 0.0012741 | 0.0012741 | 0.0012741 | 0.0 | 0.15 Comm | 0.041866 | 0.041866 | 0.041866 | 0.0 | 5.05 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.08 Other | | 0.05781 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 30675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30675 -515.45857 -515.45857 13.844056 21.857061 -22.423679 42.098786 -515.45857 0 30700 -515.45857 -515.45857 3.6889419 -1.6788776 6.5776929 6.1680104 -515.45857 0 30800 -515.45857 -515.45857 -0.28211491 -0.28654734 0.10454016 -0.66433755 -515.45857 0 30900 -515.45857 -515.45857 -0.140516 -0.2238911 -0.10493775 -0.092719141 -515.45857 0 31000 -515.45857 -515.45857 -0.010687483 0.00029354186 -0.052422474 0.020066482 -515.45857 0 31065 -515.45857 -515.45857 0.027675227 0.089990089 0.078287872 -0.085252279 -515.45857 0 Loop time of 0.501475 on 1 procs for 390 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 = -515.458567041 -515.458571099 -515.458571099 Force two-norm initial, final = 0.0420769 0.000115887 Force max component initial, final = 0.033218 7.10064e-05 Final line search alpha, max atom move = 1 7.10064e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45251 | 0.45251 | 0.45251 | 0.0 | 90.24 Neigh | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.21 Comm | 0.011222 | 0.011222 | 0.011222 | 0.0 | 2.24 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.10 Other | | 0.03607 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4408 ave 4408 max 4408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 31065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31065 -515.45974 -515.45974 8.1040171 17.98965 -26.897955 33.220357 -515.45974 0 31100 -515.45975 -515.45975 -1.1036376 -2.3291712 -0.70323063 -0.27851081 -515.45975 0 31200 -515.45975 -515.45975 -0.53818169 -0.48692561 -0.33505129 -0.79256817 -515.45975 0 31300 -515.45975 -515.45975 -0.32291312 -0.76146405 0.21739904 -0.42467435 -515.45975 0 31400 -515.45975 -515.45975 -0.30441055 -0.45440313 -0.19590162 -0.26292689 -515.45975 0 31497 -515.45975 -515.45975 0.0059388664 0.027221727 0.0012162736 -0.010621402 -515.45975 0 Loop time of 0.545881 on 1 procs for 432 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 = -515.459741864 -515.459746298 -515.459746298 Force two-norm initial, final = 0.0376447 2.4288e-05 Force max component initial, final = 0.0262127 2.14793e-05 Final line search alpha, max atom move = 1 2.14793e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47427 | 0.47427 | 0.47427 | 0.0 | 86.88 Neigh | 0.0027051 | 0.0027051 | 0.0027051 | 0.0 | 0.50 Comm | 0.012622 | 0.012622 | 0.012622 | 0.0 | 2.31 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.08 Other | | 0.05573 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 31497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31497 -515.46172 -515.46172 2.3174066 13.787442 -31.200167 24.364945 -515.46172 0 31500 -515.46172 -515.46172 -8.0974466 -43.191525 5.0856525 13.813533 -515.46172 0 31600 -515.46173 -515.46173 0.46051378 2.1543368 -0.52446619 -0.2483293 -515.46173 0 31700 -515.46173 -515.46173 0.0058937631 0.0073038124 0.0063116867 0.0040657901 -515.46173 0 31800 -515.46173 -515.46173 0.00047158904 -0.00059738718 0.0010385624 0.0009735919 -515.46173 0 31900 -515.46173 -515.46173 5.0339899e-08 4.3914167e-07 3.7197528e-08 -3.253195e-07 -515.46173 0 31981 -515.46173 -515.46173 -2.1259635e-08 -2.3209791e-08 -5.1872742e-09 -3.538184e-08 -515.46173 0 Loop time of 0.499368 on 1 procs for 484 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 = -515.461720475 -515.461725663 -515.461725663 Force two-norm initial, final = 0.0346864 4.83879e-11 Force max component initial, final = 0.0246187 2.79181e-11 Final line search alpha, max atom move = 1 2.79181e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43921 | 0.43921 | 0.43921 | 0.0 | 87.95 Neigh | 0.0016513 | 0.0016513 | 0.0016513 | 0.0 | 0.33 Comm | 0.013702 | 0.013702 | 0.013702 | 0.0 | 2.74 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.09 Other | | 0.04423 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 31981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31981 -515.46448 -515.46448 -3.592807 9.288635 -35.219411 15.152355 -515.46448 0 32000 -515.46448 -515.46448 0.10624989 5.6671819 -0.95062711 -4.3978051 -515.46448 0 32100 -515.46448 -515.46448 -1.6205682 -2.6355732 -0.48475716 -1.7413742 -515.46448 0 32200 -515.46448 -515.46448 1.401082 1.5136987 0.63422204 2.0553252 -515.46448 0 32300 -515.46448 -515.46448 -0.63527821 -0.53247 -0.11885221 -1.2545124 -515.46448 0 32400 -515.46448 -515.46448 -0.029840525 -0.036589799 -0.017716364 -0.035215414 -515.46448 0 32424 -515.46448 -515.46448 -0.00020082975 -0.017159273 0.015380346 0.0011764375 -515.46448 0 Loop time of 0.840925 on 1 procs for 443 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 = -515.464477308 -515.464483664 -515.464483664 Force two-norm initial, final = 0.0334542 1.83657e-05 Force max component initial, final = 0.0277902 1.35396e-05 Final line search alpha, max atom move = 1 1.35396e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70425 | 0.70425 | 0.70425 | 0.0 | 83.75 Neigh | 0.0025094 | 0.0025094 | 0.0025094 | 0.0 | 0.30 Comm | 0.042167 | 0.042167 | 0.042167 | 0.0 | 5.01 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.05 Other | | 0.09145 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 32424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32424 -515.46799 -515.46799 -9.5859141 4.5199572 -38.957195 5.6794953 -515.46799 0 32500 -515.46799 -515.46799 2.6836855 4.3755258 2.8769166 0.79861389 -515.46799 0 32600 -515.46799 -515.46799 1.1554424 0.13293158 0.31442952 3.0189661 -515.46799 0 32700 -515.46799 -515.46799 -0.82027295 -0.88235366 -0.69123246 -0.88723273 -515.46799 0 32800 -515.46799 -515.46799 0.1066273 0.056533981 0.16469145 0.098656487 -515.46799 0 32900 -515.46799 -515.46799 0.010183414 0.0069521096 0.014469229 0.0091289038 -515.46799 0 33000 -515.46799 -515.46799 -9.2728887e-05 -1.4449347e-05 -0.00012048285 -0.00014325446 -515.46799 0 33100 -515.46799 -515.46799 -1.4509179e-06 6.7072048e-05 -0.00019544184 0.00012401704 -515.46799 0 33200 -515.46799 -515.46799 4.7049312e-08 3.8953309e-08 4.3932946e-08 5.826168e-08 -515.46799 0 33205 -515.46799 -515.46799 -8.735543e-09 -5.5808621e-08 1.4699229e-07 -1.173903e-07 -515.46799 0 Loop time of 1.69825 on 1 procs for 781 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 = -515.467986652 -515.467994583 -515.467994583 Force two-norm initial, final = 0.034335 1.81294e-10 Force max component initial, final = 0.0307394 1.15986e-10 Final line search alpha, max atom move = 1 1.15986e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5187 | 1.5187 | 1.5187 | 0.0 | 89.42 Neigh | 0.0046511 | 0.0046511 | 0.0046511 | 0.0 | 0.27 Comm | 0.039221 | 0.039221 | 0.039221 | 0.0 | 2.31 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.014117 | 0.014117 | 0.014117 | 0.0 | 0.83 Other | | 0.1214 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 33205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33205 -515.47222 -515.47222 -15.768579 -0.51231963 -42.719154 -4.0742625 -515.47222 0 33300 -515.47223 -515.47223 -0.30856883 1.4087205 -0.007557895 -2.3268691 -515.47223 0 33400 -515.47223 -515.47223 1.7205366 0.66736577 1.343641 3.1506032 -515.47223 0 33500 -515.47223 -515.47223 -0.40747523 -0.99663443 -0.44646432 0.22067305 -515.47223 0 33600 -515.47223 -515.47223 0.081753803 0.31937582 0.17010257 -0.24421699 -515.47223 0 33700 -515.47223 -515.47223 0.006441442 0.012892018 0.013030184 -0.0065978763 -515.47223 0 33800 -515.47223 -515.47223 5.7600306e-05 0.00017026289 0.00013281697 -0.00013027895 -515.47223 0 33900 -515.47223 -515.47223 1.4714939e-06 7.176286e-06 3.2306584e-06 -5.9924626e-06 -515.47223 0 33992 -515.47223 -515.47223 2.6086029e-09 8.1598405e-09 -1.5426505e-09 1.2086188e-09 -515.47223 0 Loop time of 0.946025 on 1 procs for 787 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.472222864 -515.472232769 -515.472232769 Force two-norm initial, final = 0.0375287 1.17146e-11 Force max component initial, final = 0.0337076 6.43847e-12 Final line search alpha, max atom move = 1 6.43847e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81069 | 0.81069 | 0.81069 | 0.0 | 85.69 Neigh | 0.0026653 | 0.0026653 | 0.0026653 | 0.0 | 0.28 Comm | 0.022096 | 0.022096 | 0.022096 | 0.0 | 2.34 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.08 Other | | 0.1097 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 33992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33992 -515.47716 -515.47716 -22.810229 -6.8958373 -46.497837 -15.037013 -515.47716 0 34000 -515.47717 -515.47717 2.7090291 14.80671 7.4199201 -14.099543 -515.47717 0 34100 -515.47717 -515.47717 -1.2054481 -0.42487321 -1.5965192 -1.5949519 -515.47717 0 34200 -515.47717 -515.47717 0.12741956 0.55835936 0.17606687 -0.35216754 -515.47717 0 34300 -515.47717 -515.47717 0.0084285816 -0.0013886845 0.02483778 0.0018366491 -515.47717 0 34400 -515.47717 -515.47717 1.685721e-05 -2.4333216e-05 1.9712686e-05 5.519216e-05 -515.47717 0 34500 -515.47717 -515.47717 1.3212987e-08 6.8214811e-08 -7.2917866e-08 4.4342015e-08 -515.47717 0 34518 -515.47717 -515.47717 -2.8491807e-09 -1.7583918e-09 -7.5999524e-09 8.1080214e-10 -515.47717 0 Loop time of 0.514937 on 1 procs for 526 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 = -515.477159302 -515.477171539 -515.477171539 Force two-norm initial, final = 0.0430047 8.62469e-12 Force max component initial, final = 0.0366889 5.9967e-12 Final line search alpha, max atom move = 1 5.9967e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45227 | 0.45227 | 0.45227 | 0.0 | 87.83 Neigh | 0.003042 | 0.003042 | 0.003042 | 0.0 | 0.59 Comm | 0.014349 | 0.014349 | 0.014349 | 0.0 | 2.79 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.09 Other | | 0.04467 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 34518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34518 -515.48276 -515.48276 -32.179893 -16.88352 -50.39507 -29.26109 -515.48276 0 34600 -515.48277 -515.48277 0.099770963 4.3940078 -4.9770963 0.88240134 -515.48277 0 34700 -515.48277 -515.48277 -0.0039474594 0.091839547 -0.053425745 -0.050256179 -515.48277 0 Loop time of 0.204598 on 1 procs for 182 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 = -515.482755577 -515.482770725 -515.482770725 Force two-norm initial, final = 0.052109 0.000114907 Force max component initial, final = 0.0397635 7.24636e-05 Final line search alpha, max atom move = 1 7.24636e-05 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17796 | 0.17796 | 0.17796 | 0.0 | 86.98 Neigh | 0.004385 | 0.004385 | 0.004385 | 0.0 | 2.14 Comm | 0.0054743 | 0.0054743 | 0.0054743 | 0.0 | 2.68 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.09 Other | | 0.01659 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 34700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34700 -515.48896 -515.48896 -41.472567 -26.935691 -53.911658 -43.570353 -515.48896 0 34800 -515.48898 -515.48898 -0.8332058 1.7813742 -1.3878879 -2.8931038 -515.48898 0 34900 -515.48898 -515.48898 0.7205805 0.99184654 2.6683314 -1.4984364 -515.48898 0 35000 -515.48898 -515.48898 0.42330729 -0.70975977 0.053940253 1.9257414 -515.48898 0 35100 -515.48898 -515.48898 0.1172833 0.111985 0.13480486 0.10506006 -515.48898 0 35200 -515.48898 -515.48898 0.0075495616 0.0074028445 0.010118388 0.0051274521 -515.48898 0 35300 -515.48898 -515.48898 0.0034824143 0.0050916295 0.0080163504 -0.002660737 -515.48898 0 35400 -515.48898 -515.48898 0.00028467644 0.0014245178 -0.0013610827 0.00079059417 -515.48898 0 35500 -515.48898 -515.48898 4.4688278e-08 4.8878943e-08 1.0791402e-07 -2.2728132e-08 -515.48898 0 35523 -515.48898 -515.48898 9.7142649e-09 9.1793587e-09 -4.6119608e-09 2.4575397e-08 -515.48898 0 Loop time of 1.04169 on 1 procs for 823 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 = -515.488962752 -515.488981743 -515.488981743 Force two-norm initial, final = 0.0630476 4.92956e-11 Force max component initial, final = 0.0425374 1.93902e-11 Final line search alpha, max atom move = 1 1.93902e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88822 | 0.88822 | 0.88822 | 0.0 | 85.27 Neigh | 0.023337 | 0.023337 | 0.023337 | 0.0 | 2.24 Comm | 0.02411 | 0.02411 | 0.02411 | 0.0 | 2.31 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.08 Other | | 0.105 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 24 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 : 35523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35523 -515.49573 -515.49573 -50.157914 -35.939988 -57.113189 -57.420565 -515.49573 0 35600 -515.49575 -515.49575 3.6990295 1.0877489 3.415802 6.5935377 -515.49575 0 35700 -515.49575 -515.49575 1.0780358 2.5672977 0.95035542 -0.28354578 -515.49575 0 35800 -515.49575 -515.49575 0.94736184 1.6796158 0.89182559 0.27064413 -515.49575 0 35900 -515.49575 -515.49575 -0.037348158 -0.026080081 -0.031434575 -0.054529818 -515.49575 0 36000 -515.49575 -515.49575 -0.00039749683 0.001178431 -0.00029458846 -0.002076333 -515.49575 0 36100 -515.49575 -515.49575 -8.5076308e-08 2.8448303e-07 4.8275225e-07 -1.0224642e-06 -515.49575 0 36163 -515.49575 -515.49575 -9.2856927e-08 -2.5065932e-07 2.3624901e-08 -5.1536366e-08 -515.49575 0 Loop time of 0.685452 on 1 procs for 640 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 = -515.495731483 -515.4957547 -515.4957547 Force two-norm initial, final = 0.0744307 2.03261e-10 Force max component initial, final = 0.045305 1.97768e-10 Final line search alpha, max atom move = 1 1.97768e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59169 | 0.59169 | 0.59169 | 0.0 | 86.32 Neigh | 0.015233 | 0.015233 | 0.015233 | 0.0 | 2.22 Comm | 0.019339 | 0.019339 | 0.019339 | 0.0 | 2.82 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.10 Other | | 0.05839 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 36163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36163 -515.50301 -515.50301 -57.444525 -42.237755 -60.207136 -69.888683 -515.50301 0 36200 -515.50303 -515.50303 -2.5779745 -6.6581301 6.1328523 -7.2086459 -515.50303 0 36300 -515.50303 -515.50303 2.676735 4.4831977 5.4267591 -1.8797518 -515.50303 0 36400 -515.50303 -515.50303 -1.0071933 -0.93363857 -0.17136869 -1.9165727 -515.50303 0 36500 -515.50303 -515.50303 -0.62269665 -0.81856716 -1.4255114 0.37598858 -515.50303 0 36600 -515.50303 -515.50303 0.0018009093 0.0059959492 -0.0021330036 0.0015397821 -515.50303 0 36700 -515.50303 -515.50303 0.00011281295 0.00011986351 0.00011614875 0.00010242658 -515.50303 0 36800 -515.50303 -515.50303 1.0389254e-06 1.1494572e-06 1.1966398e-06 7.706792e-07 -515.50303 0 36892 -515.50303 -515.50303 3.8322861e-07 4.3051483e-07 4.2788637e-07 2.9128463e-07 -515.50303 0 Loop time of 1.12579 on 1 procs for 729 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 = -515.503007303 -515.503034991 -515.503034991 Force two-norm initial, final = 0.0847425 5.31894e-10 Force max component initial, final = 0.0551409 3.39662e-10 Final line search alpha, max atom move = 1 3.39662e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97254 | 0.97254 | 0.97254 | 0.0 | 86.39 Neigh | 0.0078611 | 0.0078611 | 0.0078611 | 0.0 | 0.70 Comm | 0.055304 | 0.055304 | 0.055304 | 0.0 | 4.91 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.07 Other | | 0.08922 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 36892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36892 -515.51074 -515.51074 -62.915921 -45.696468 -63.323969 -79.727326 -515.51074 0 36900 -515.51077 -515.51077 -0.34262157 3.9123929 -8.6885969 3.7483393 -515.51077 0 37000 -515.51077 -515.51077 -0.68311044 2.9387016 -1.83623 -3.1518029 -515.51077 0 37100 -515.51077 -515.51077 -0.17711318 -0.14796864 -1.9599679 1.576597 -515.51077 0 37200 -515.51077 -515.51077 0.012977521 -0.27635826 0.38262434 -0.067333519 -515.51077 0 37300 -515.51077 -515.51077 0.01882768 -0.011350548 0.045073391 0.022760198 -515.51077 0 37400 -515.51077 -515.51077 0.0013295708 -0.00057255398 0.0021394755 0.002421791 -515.51077 0 37500 -515.51077 -515.51077 2.4843998e-06 1.0885739e-05 -3.7075847e-06 2.7504491e-07 -515.51077 0 37600 -515.51077 -515.51077 1.0778172e-07 -5.5068386e-06 5.0658578e-06 7.6432591e-07 -515.51077 0 37700 -515.51077 -515.51077 4.2429728e-08 5.1843347e-08 1.1624509e-08 6.3821329e-08 -515.51077 0 37703 -515.51077 -515.51077 -9.4913539e-09 -2.0660256e-09 -1.0195963e-08 -1.6212073e-08 -515.51077 0 Loop time of 0.828311 on 1 procs for 811 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 = -515.510742579 -515.510774059 -515.510774059 Force two-norm initial, final = 0.0928828 1.90808e-11 Force max component initial, final = 0.0629014 1.27904e-11 Final line search alpha, max atom move = 1 1.27904e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72384 | 0.72384 | 0.72384 | 0.0 | 87.39 Neigh | 0.0084465 | 0.0084465 | 0.0084465 | 0.0 | 1.02 Comm | 0.023231 | 0.023231 | 0.023231 | 0.0 | 2.80 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.09 Other | | 0.07185 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 37703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37703 -515.5189 -515.5189 -68.057199 -48.588834 -66.471843 -89.110919 -515.5189 0 37800 -515.51893 -515.51893 -0.29915069 -0.18707911 -3.315803 2.60543 -515.51893 0 37900 -515.51893 -515.51893 0.60779911 1.0523863 -0.36672323 1.1377342 -515.51893 0 38000 -515.51893 -515.51893 -0.17827195 0.3410804 -0.5619974 -0.31389884 -515.51893 0 38100 -515.51893 -515.51893 0.10086133 0.058298638 0.0029590769 0.24132628 -515.51893 0 38200 -515.51893 -515.51893 0.00057175276 0.00078350689 0.00034253504 0.00058921634 -515.51893 0 38300 -515.51893 -515.51893 0.00013842755 0.00010361977 0.00015518488 0.00015647799 -515.51893 0 38400 -515.51893 -515.51893 6.7185335e-07 9.8846774e-07 9.0620527e-07 1.2088703e-07 -515.51893 0 38433 -515.51893 -515.51893 3.90915e-08 1.4658251e-08 7.4364781e-08 2.8251468e-08 -515.51893 0 Loop time of 0.791816 on 1 procs for 730 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 = -515.518896038 -515.518931384 -515.518931384 Force two-norm initial, final = 0.10069 1.01472e-10 Force max component initial, final = 0.0703023 5.86668e-11 Final line search alpha, max atom move = 1 5.86668e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70463 | 0.70463 | 0.70463 | 0.0 | 88.99 Neigh | 0.0033038 | 0.0033038 | 0.0033038 | 0.0 | 0.42 Comm | 0.020456 | 0.020456 | 0.020456 | 0.0 | 2.58 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.08 Other | | 0.06261 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 38433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38433 -515.52743 -515.52743 -72.792649 -50.909379 -69.647865 -97.820703 -515.52743 0 38500 -515.52747 -515.52747 -0.55472512 -0.42448754 -0.066945166 -1.1727426 -515.52747 0 38600 -515.52747 -515.52747 -0.27042797 -0.31999279 -0.38875437 -0.10253674 -515.52747 0 38700 -515.52747 -515.52747 -0.12380205 -0.22389505 -0.11471973 -0.032791366 -515.52747 0 38800 -515.52747 -515.52747 0.0037470802 -0.021332674 -0.0021550022 0.034728916 -515.52747 0 38859 -515.52747 -515.52747 -0.00019766278 0.0057282114 0.005461901 -0.011783101 -515.52747 0 Loop time of 0.44852 on 1 procs for 426 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 = -515.527427355 -515.527466412 -515.527466412 Force two-norm initial, final = 0.107986 1.15522e-05 Force max component initial, final = 0.0771709 9.29553e-06 Final line search alpha, max atom move = 1 9.29553e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39189 | 0.39189 | 0.39189 | 0.0 | 87.37 Neigh | 0.0059936 | 0.0059936 | 0.0059936 | 0.0 | 1.34 Comm | 0.013202 | 0.013202 | 0.013202 | 0.0 | 2.94 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.09 Other | | 0.03695 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 38859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38859 -515.53629 -515.53629 -77.250595 -52.826238 -72.835209 -106.09034 -515.53629 0 38900 -515.53633 -515.53633 -0.37660305 0.14540939 6.6347189 -7.9099374 -515.53633 0 39000 -515.53634 -515.53634 -2.7593777 -1.7253377 -2.4806085 -4.0721868 -515.53634 0 39100 -515.53634 -515.53634 0.069149892 -0.78753238 -1.0386028 2.0335849 -515.53634 0 39200 -515.53634 -515.53634 0.24254997 0.37293386 0.35643984 -0.0017237848 -515.53634 0 39300 -515.53634 -515.53634 -0.00074158789 -0.00099514376 -0.0026928813 0.0014632614 -515.53634 0 39400 -515.53634 -515.53634 2.2368577e-05 1.7882916e-05 2.8189703e-05 2.1033111e-05 -515.53634 0 39500 -515.53634 -515.53634 1.7427796e-08 1.3530985e-08 1.3743904e-08 2.5008498e-08 -515.53634 0 39507 -515.53634 -515.53634 -8.3273141e-09 -1.5426029e-08 -1.3451793e-08 3.8958791e-09 -515.53634 0 Loop time of 0.724207 on 1 procs for 648 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 = -515.536293622 -515.53633645 -515.53633645 Force two-norm initial, final = 0.11495 2.42018e-11 Force max component initial, final = 0.0836916 1.21688e-11 Final line search alpha, max atom move = 1 1.21688e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62431 | 0.62431 | 0.62431 | 0.0 | 86.21 Neigh | 0.010078 | 0.010078 | 0.010078 | 0.0 | 1.39 Comm | 0.018559 | 0.018559 | 0.018559 | 0.0 | 2.56 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.08 Other | | 0.07051 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 39507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39507 -515.54545 -515.54545 -81.541489 -54.488285 -76.036775 -114.09941 -515.54545 0 39600 -515.5455 -515.5455 -0.27617398 0.49499874 1.7400569 -3.0635775 -515.5455 0 39700 -515.5455 -515.5455 0.93055618 -0.13468376 1.9127907 1.0135616 -515.5455 0 39800 -515.5455 -515.5455 -0.10710773 -0.45122061 -0.50560751 0.63550494 -515.5455 0 39900 -515.5455 -515.5455 -0.0011400426 0.032401807 -0.046760618 0.010938684 -515.5455 0 40000 -515.5455 -515.5455 -4.3206639e-05 -6.4970949e-05 -5.3178053e-06 -5.9331162e-05 -515.5455 0 40100 -515.5455 -515.5455 -2.0361116e-07 -3.0426657e-07 1.9553668e-06 -2.2619337e-06 -515.5455 0 40146 -515.5455 -515.5455 -3.2753694e-09 -2.0646296e-08 -9.4204549e-09 2.0240643e-08 -515.5455 0 Loop time of 0.915777 on 1 procs for 639 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.545453045 -515.54549988 -515.54549988 Force two-norm initial, final = 0.121737 3.42468e-11 Force max component initial, final = 0.090006 1.62861e-11 Final line search alpha, max atom move = 1 1.62861e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79758 | 0.79758 | 0.79758 | 0.0 | 87.09 Neigh | 0.0087848 | 0.0087848 | 0.0087848 | 0.0 | 0.96 Comm | 0.01808 | 0.01808 | 0.01808 | 0.0 | 1.97 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.07 Other | | 0.09057 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 40146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40146 -515.55486 -515.55486 -84.72886 -53.816299 -79.048851 -121.32143 -515.55486 0 40200 -515.55491 -515.55491 6.1320175 13.400519 10.055787 -5.0602538 -515.55491 0 40300 -515.55491 -515.55491 -1.254911 -5.1496858 -3.1456321 4.5305848 -515.55491 0 40400 -515.55491 -515.55491 -0.5916968 -0.21104657 -0.21711969 -1.3469241 -515.55491 0 40500 -515.55491 -515.55491 -0.60535918 -0.41558729 -0.74421103 -0.65627921 -515.55491 0 40600 -515.55491 -515.55491 0.0346831 0.045395024 0.033623729 0.025030549 -515.55491 0 40700 -515.55491 -515.55491 -0.00074072373 0.0015480143 0.0037391495 -0.007509335 -515.55491 0 40800 -515.55491 -515.55491 -0.00016257597 7.9770897e-05 -0.0012712053 0.00070370652 -515.55491 0 40836 -515.55491 -515.55491 0.00094103039 0.0010160404 0.0011036494 0.00070340134 -515.55491 0 Loop time of 0.758207 on 1 procs for 690 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 = -515.554862921 -515.55491362 -515.55491362 Force two-norm initial, final = 0.127357 1.32102e-06 Force max component initial, final = 0.0956988 8.70528e-07 Final line search alpha, max atom move = 1 8.70528e-07 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65549 | 0.65549 | 0.65549 | 0.0 | 86.45 Neigh | 0.012722 | 0.012722 | 0.012722 | 0.0 | 1.68 Comm | 0.02177 | 0.02177 | 0.02177 | 0.0 | 2.87 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.09 Other | | 0.06738 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 40836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40836 -515.56448 -515.56448 -86.97503 -51.331395 -81.95364 -127.64006 -515.56448 0 40900 -515.56453 -515.56453 -3.0199623 -0.8266019 -2.4028971 -5.830388 -515.56453 0 41000 -515.56453 -515.56453 1.5013653 1.0573792 0.6594934 2.7872233 -515.56453 0 41100 -515.56453 -515.56453 -0.4916692 -0.61622573 -0.45760182 -0.40118004 -515.56453 0 41200 -515.56453 -515.56453 -0.00043351087 -0.0078265418 -0.0040935204 0.01061953 -515.56453 0 41300 -515.56453 -515.56453 0.00031534864 0.00035570164 0.00012534552 0.00046499876 -515.56453 0 41319 -515.56453 -515.56453 5.4260593e-07 6.7074133e-05 4.8079115e-05 -0.00011352543 -515.56453 0 Loop time of 0.739817 on 1 procs for 483 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 = -515.564475594 -515.564529908 -515.564529908 Force two-norm initial, final = 0.131964 1.11208e-07 Force max component initial, final = 0.100678 8.95437e-08 Final line search alpha, max atom move = 1 8.95437e-08 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61177 | 0.61177 | 0.61177 | 0.0 | 82.69 Neigh | 0.021323 | 0.021323 | 0.021323 | 0.0 | 2.88 Comm | 0.027258 | 0.027258 | 0.027258 | 0.0 | 3.68 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.07 Other | | 0.07882 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 41319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41319 -515.57425 -515.57425 -87.755509 -46.346083 -84.859906 -132.06054 -515.57425 0 41400 -515.57431 -515.57431 1.3665809 0.95889565 1.7826513 1.3581959 -515.57431 0 41500 -515.57431 -515.57431 -0.11155725 0.31908403 0.063314961 -0.71707075 -515.57431 0 41600 -515.57431 -515.57431 -0.049730938 0.11057389 0.192092 -0.45185871 -515.57431 0 41700 -515.57431 -515.57431 -0.041456521 -0.026153782 -0.07801057 -0.020205213 -515.57431 0 41800 -515.57431 -515.57431 0.00023263531 0.0012813815 -0.0016735703 0.0010900948 -515.57431 0 41807 -515.57431 -515.57431 -1.3269269e-05 -0.00014668227 -0.00050565882 0.00061253328 -515.57431 0 Loop time of 0.521238 on 1 procs for 488 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 = -515.574249632 -515.574306523 -515.574306523 Force two-norm initial, final = 0.134847 2.58135e-06 Force max component initial, final = 0.10416 6.39485e-07 Final line search alpha, max atom move = 1 6.39485e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44043 | 0.44043 | 0.44043 | 0.0 | 84.50 Neigh | 0.024494 | 0.024494 | 0.024494 | 0.0 | 4.70 Comm | 0.01406 | 0.01406 | 0.01406 | 0.0 | 2.70 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.10 Other | | 0.04162 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 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 : 41807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41807 -515.58415 -515.58415 -87.919366 -40.332939 -87.673764 -135.7514 -515.58415 0 41900 -515.58421 -515.58421 2.7582667 5.6476524 -0.37528298 3.0024307 -515.58421 0 42000 -515.58421 -515.58421 -0.05136151 1.839524 -0.85220591 -1.1414026 -515.58421 0 42100 -515.58421 -515.58421 -0.096997828 -0.92443846 0.5525071 0.08093787 -515.58421 0 42200 -515.58421 -515.58421 0.7346382 0.35929307 1.0544061 0.79021539 -515.58421 0 42300 -515.58421 -515.58421 0.0044397573 -0.013349547 0.0016063685 0.02506245 -515.58421 0 42400 -515.58421 -515.58421 5.4200414e-06 4.5330841e-05 1.2071401e-05 -4.1142117e-05 -515.58421 0 42454 -515.58421 -515.58421 1.5040098e-05 2.20979e-05 4.6632793e-05 -2.3610398e-05 -515.58421 0 Loop time of 0.841469 on 1 procs for 647 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 = -515.584148945 -515.584208043 -515.584208043 Force two-norm initial, final = 0.13719 4.48714e-08 Force max component initial, final = 0.107066 3.67776e-08 Final line search alpha, max atom move = 1 3.67776e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73446 | 0.73446 | 0.73446 | 0.0 | 87.28 Neigh | 0.013755 | 0.013755 | 0.013755 | 0.0 | 1.63 Comm | 0.038921 | 0.038921 | 0.038921 | 0.0 | 4.63 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.07 Other | | 0.05361 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20246 ave 20246 max 20246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20246 Ave neighs/atom = 174.534 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 : 42454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42454 -515.59414 -515.59414 -86.774228 -32.428865 -89.733913 -138.15991 -515.59414 0 42500 -515.59419 -515.59419 8.7888686 -12.628915 16.497702 22.497819 -515.59419 0 42600 -515.5942 -515.5942 -2.389377 -4.9729256 0.7153402 -2.9105456 -515.5942 0 42700 -515.5942 -515.5942 -0.54565347 -1.1795111 -0.085516021 -0.37193334 -515.5942 0 42800 -515.5942 -515.5942 -0.10568506 -0.28792448 -0.08903968 0.059908966 -515.5942 0 42900 -515.5942 -515.5942 -4.2374782e-05 -2.1015355e-05 -3.4565585e-05 -7.1543406e-05 -515.5942 0 43000 -515.5942 -515.5942 -1.4054291e-07 -6.0239324e-07 -3.2014168e-07 5.0090618e-07 -515.5942 0 43044 -515.5942 -515.5942 -1.3354512e-09 1.5409547e-09 -3.6649704e-10 -5.1808113e-09 -515.5942 0 Loop time of 0.772193 on 1 procs for 590 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 = -515.594136072 -515.594196499 -515.594196499 Force two-norm initial, final = 0.138284 1.10746e-11 Force max component initial, final = 0.108961 4.08584e-12 Final line search alpha, max atom move = 1 4.08584e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67078 | 0.67078 | 0.67078 | 0.0 | 86.87 Neigh | 0.014208 | 0.014208 | 0.014208 | 0.0 | 1.84 Comm | 0.031541 | 0.031541 | 0.031541 | 0.0 | 4.08 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.08 Other | | 0.05495 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20246 ave 20246 max 20246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20246 Ave neighs/atom = 174.534 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 : 43044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43044 -515.60417 -515.60417 -85.108673 -23.74143 -91.637991 -139.9466 -515.60417 0 43100 -515.60423 -515.60423 -2.4065248 -5.9429946 -4.8534006 3.5768208 -515.60423 0 43200 -515.60423 -515.60423 0.21606794 -0.098648199 -0.48431969 1.2311717 -515.60423 0 43300 -515.60423 -515.60423 0.74207768 0.8555814 0.92392797 0.44672365 -515.60423 0 43400 -515.60423 -515.60423 -0.018373095 -0.26133322 -0.11334718 0.31956111 -515.60423 0 43499 -515.60423 -515.60423 -0.00064781241 0.0004205659 -0.0035242104 0.0011602073 -515.60423 0 Loop time of 0.650328 on 1 procs for 455 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 = -515.604169761 -515.604231197 -515.604231197 Force two-norm initial, final = 0.13912 3.25164e-06 Force max component initial, final = 0.110365 2.77917e-06 Final line search alpha, max atom move = 1 2.77917e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53679 | 0.53679 | 0.53679 | 0.0 | 82.54 Neigh | 0.0096197 | 0.0096197 | 0.0096197 | 0.0 | 1.48 Comm | 0.022347 | 0.022347 | 0.022347 | 0.0 | 3.44 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.07 Other | | 0.08099 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20246 ave 20246 max 20246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20246 Ave neighs/atom = 174.534 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 : 43499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43499 -515.61421 -515.61421 -83.109579 -14.5447 -93.521627 -141.26241 -515.61421 0 43500 -515.61421 -515.61421 22.845088 54.092013 12.857681 1.5855688 -515.61421 0 43600 -515.61427 -515.61427 -0.094621583 0.24125936 -0.57426624 0.049142127 -515.61427 0 43700 -515.61427 -515.61427 0.0080723445 0.011391956 0.0068710042 0.0059540734 -515.61427 0 43800 -515.61427 -515.61427 -0.00073782519 -0.00060414522 -0.0009282777 -0.00068105266 -515.61427 0 43900 -515.61427 -515.61427 7.1284581e-07 1.0839698e-06 9.2646737e-07 1.2810024e-07 -515.61427 0 43915 -515.61427 -515.61427 -3.0942927e-07 -3.0182901e-07 -2.9350094e-07 -3.3295786e-07 -515.61427 0 Loop time of 0.552315 on 1 procs for 416 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 = -515.614210751 -515.614272995 -515.614272995 Force two-norm initial, final = 0.139954 4.59367e-10 Force max component initial, final = 0.111398 2.62564e-10 Final line search alpha, max atom move = 1 2.62564e-10 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49316 | 0.49316 | 0.49316 | 0.0 | 89.29 Neigh | 0.0075209 | 0.0075209 | 0.0075209 | 0.0 | 1.36 Comm | 0.012526 | 0.012526 | 0.012526 | 0.0 | 2.27 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.08 Other | | 0.03859 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20246 ave 20246 max 20246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20246 Ave neighs/atom = 174.534 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 : 43915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43915 -515.62422 -515.62422 -80.876774 -4.9233135 -95.486529 -142.22048 -515.62422 0 44000 -515.62428 -515.62428 -3.0204609 -1.6861509 -2.703939 -4.6712928 -515.62428 0 44100 -515.62428 -515.62428 -0.068068865 -0.09653138 -0.23490475 0.12722954 -515.62428 0 44200 -515.62428 -515.62428 -0.084643559 -0.1160461 -0.056868751 -0.081015824 -515.62428 0 44300 -515.62428 -515.62428 -0.00051299081 0.0020077667 -0.00034405823 -0.0032026809 -515.62428 0 44400 -515.62428 -515.62428 9.9391057e-07 7.9284311e-08 1.4998592e-06 1.4025882e-06 -515.62428 0 44469 -515.62428 -515.62428 -8.2027588e-08 -6.1918449e-08 -9.7800586e-08 -8.6363727e-08 -515.62428 0 Loop time of 1.40144 on 1 procs for 554 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 = -515.624221526 -515.624284422 -515.624284422 Force two-norm initial, final = 0.140959 1.41124e-10 Force max component initial, final = 0.112148 7.71185e-11 Final line search alpha, max atom move = 1 7.71185e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1838 | 1.1838 | 1.1838 | 0.0 | 84.47 Neigh | 0.0086732 | 0.0086732 | 0.0086732 | 0.0 | 0.62 Comm | 0.019535 | 0.019535 | 0.019535 | 0.0 | 1.39 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.05 Other | | 0.1886 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20246 ave 20246 max 20246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20246 Ave neighs/atom = 174.534 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 : 44469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44469 -515.63417 -515.63417 -78.403009 5.177458 -97.564888 -142.8216 -515.63417 0 44500 -515.63423 -515.63423 -1.6533242 -8.6040924 14.765104 -11.120985 -515.63423 0 44600 -515.63423 -515.63423 0.20871782 -0.18173115 0.38967392 0.41821069 -515.63423 0 44700 -515.63423 -515.63423 0.11483619 -0.33596462 0.13268633 0.54778688 -515.63423 0 44800 -515.63423 -515.63423 0.013977756 0.044376448 -0.010139346 0.0076961661 -515.63423 0 44900 -515.63423 -515.63423 2.2229391e-07 9.8409634e-06 -8.3076381e-06 -8.664436e-07 -515.63423 0 44960 -515.63423 -515.63423 9.2119989e-08 4.258214e-08 6.108569e-08 1.7269214e-07 -515.63423 0 Loop time of 0.862741 on 1 procs for 491 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.634166337 -515.634229723 -515.634229723 Force two-norm initial, final = 0.142196 1.73294e-10 Force max component initial, final = 0.112617 1.3617e-10 Final line search alpha, max atom move = 1 1.3617e-10 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71916 | 0.71916 | 0.71916 | 0.0 | 83.36 Neigh | 0.022593 | 0.022593 | 0.022593 | 0.0 | 2.62 Comm | 0.015576 | 0.015576 | 0.015576 | 0.0 | 1.81 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.01 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.06 Other | | 0.1048 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20246 ave 20246 max 20246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20246 Ave neighs/atom = 174.534 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 : 44960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44960 -515.64401 -515.64401 -75.618393 15.732602 -99.653359 -142.93442 -515.64401 0 45000 -515.64407 -515.64407 -0.7203523 -7.4063866 -3.10129 8.3466197 -515.64407 0 45100 -515.64407 -515.64407 0.12515811 0.086468201 0.11189781 0.17710832 -515.64407 0 45200 -515.64407 -515.64407 0.0022452197 0.0014147577 0.0040676675 0.001253234 -515.64407 0 45300 -515.64407 -515.64407 0.0010561327 0.0017573112 0.00078790873 0.00062317812 -515.64407 0 45400 -515.64407 -515.64407 -2.4957153e-07 6.4686418e-06 1.5802634e-07 -7.3753827e-06 -515.64407 0 45464 -515.64407 -515.64407 1.7903811e-08 2.6002473e-08 -1.4149936e-08 4.1858895e-08 -515.64407 0 Loop time of 0.622814 on 1 procs for 504 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 = -515.644011272 -515.644074935 -515.644074935 Force two-norm initial, final = 0.143592 4.09028e-11 Force max component initial, final = 0.112701 3.30049e-11 Final line search alpha, max atom move = 1 3.30049e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54013 | 0.54013 | 0.54013 | 0.0 | 86.72 Neigh | 0.0082018 | 0.0082018 | 0.0082018 | 0.0 | 1.32 Comm | 0.014985 | 0.014985 | 0.014985 | 0.0 | 2.41 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.08 Other | | 0.0589 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20246 ave 20246 max 20246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20246 Ave neighs/atom = 174.534 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 : 45464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45464 -515.65372 -515.65372 -72.383903 26.879808 -101.54261 -142.48891 -515.65372 0 45500 -515.65379 -515.65379 -3.9607284 -4.3084495 8.0980317 -15.671767 -515.65379 0 45600 -515.65379 -515.65379 -0.91875258 -0.098680824 -0.66348001 -1.9940969 -515.65379 0 45700 -515.65379 -515.65379 -0.086705981 -0.14647633 -0.10851797 -0.0051236491 -515.65379 0 45800 -515.65379 -515.65379 -0.006941267 -0.0021618338 -0.014373436 -0.0042885309 -515.65379 0 45900 -515.65379 -515.65379 7.1770297e-07 5.1703401e-07 5.696745e-07 1.0664004e-06 -515.65379 0 46000 -515.65379 -515.65379 2.2187718e-08 8.4377559e-08 2.1720588e-08 -3.9534995e-08 -515.65379 0 46059 -515.65379 -515.65379 -1.9670219e-08 -4.5488071e-08 -1.6752705e-08 3.2301175e-09 -515.65379 0 Loop time of 0.70067 on 1 procs for 595 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 = -515.653723994 -515.653787665 -515.653787665 Force two-norm initial, final = 0.14508 3.85017e-11 Force max component initial, final = 0.112345 3.58628e-11 Final line search alpha, max atom move = 1 3.58628e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62303 | 0.62303 | 0.62303 | 0.0 | 88.92 Neigh | 0.009238 | 0.009238 | 0.009238 | 0.0 | 1.32 Comm | 0.01685 | 0.01685 | 0.01685 | 0.0 | 2.40 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.08 Other | | 0.05083 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 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 : 46059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46059 -515.66327 -515.66327 -68.379077 38.986751 -102.76063 -141.36335 -515.66327 0 46100 -515.66333 -515.66333 0.85930091 0.34021164 -0.22959176 2.4672829 -515.66333 0 46200 -515.66334 -515.66334 0.11732016 -0.001754815 0.15427767 0.19943762 -515.66334 0 46300 -515.66334 -515.66334 0.041188462 0.12729061 -0.041773059 0.038047834 -515.66334 0 46303 -515.66334 -515.66334 -0.018723507 -0.060554476 -0.0054025215 0.0097864755 -515.66334 0 Loop time of 0.267586 on 1 procs for 244 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 = -515.663271925 -515.663335227 -515.663335227 Force two-norm initial, final = 0.146512 5.27315e-05 Force max component initial, final = 0.111453 4.77391e-05 Final line search alpha, max atom move = 1 4.77391e-05 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2298 | 0.2298 | 0.2298 | 0.0 | 85.88 Neigh | 0.0064147 | 0.0064147 | 0.0064147 | 0.0 | 2.40 Comm | 0.007725 | 0.007725 | 0.007725 | 0.0 | 2.89 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.09 Other | | 0.02334 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 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 : 46303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46303 -515.67262 -515.67262 -64.192952 51.155283 -103.98394 -139.7502 -515.67262 0 46400 -515.67268 -515.67268 -0.21948611 -0.22723692 -5.7241598 5.2929384 -515.67268 0 46500 -515.67269 -515.67269 1.3187869 0.048224342 2.4058859 1.5022506 -515.67269 0 46600 -515.67269 -515.67269 -0.41763685 -0.077322816 -0.43974797 -0.73583977 -515.67269 0 46700 -515.67269 -515.67269 0.063723476 -0.043094475 0.15053016 0.083734747 -515.67269 0 46800 -515.67269 -515.67269 0.00020945751 0.00040045577 -4.063684e-05 0.00026855359 -515.67269 0 46900 -515.67269 -515.67269 8.5911936e-05 3.6191886e-05 0.00012460014 9.6943777e-05 -515.67269 0 47000 -515.67269 -515.67269 3.6457226e-07 -1.3520802e-06 2.2786467e-06 1.6715021e-07 -515.67269 0 47054 -515.67269 -515.67269 -1.5015691e-07 -5.1935817e-07 1.0843973e-07 -3.9552293e-08 -515.67269 0 Loop time of 0.752521 on 1 procs for 751 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 = -515.672622593 -515.67268533 -515.67268533 Force two-norm initial, final = 0.148262 4.20958e-10 Force max component initial, final = 0.110177 4.09427e-10 Final line search alpha, max atom move = 1 4.09427e-10 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65145 | 0.65145 | 0.65145 | 0.0 | 86.57 Neigh | 0.014111 | 0.014111 | 0.014111 | 0.0 | 1.88 Comm | 0.021211 | 0.021211 | 0.021211 | 0.0 | 2.82 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.09 Other | | 0.06495 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 47054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47054 -515.68174 -515.68174 -60.186824 62.860799 -105.24566 -138.17561 -515.68174 0 47100 -515.6818 -515.6818 -3.3384813 -0.93329627 -4.7507838 -4.3313638 -515.6818 0 47200 -515.68181 -515.68181 -0.012181396 0.06844263 -0.13755373 0.032566916 -515.68181 0 47300 -515.68181 -515.68181 0.0057527561 -0.0091308887 0.0020481599 0.024340997 -515.68181 0 47400 -515.68181 -515.68181 -0.0012469617 0.00096737504 -0.0037979638 -0.00091029635 -515.68181 0 47500 -515.68181 -515.68181 0.00018451042 0.00018147494 0.00022447475 0.00014758156 -515.68181 0 47518 -515.68181 -515.68181 7.6130968e-05 8.7215941e-05 6.5526955e-05 7.5650009e-05 -515.68181 0 Loop time of 0.671279 on 1 procs for 464 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 = -515.681744583 -515.681806687 -515.681806687 Force two-norm initial, final = 0.15053 1.04838e-07 Force max component initial, final = 0.108932 6.87525e-08 Final line search alpha, max atom move = 1 6.87525e-08 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57568 | 0.57568 | 0.57568 | 0.0 | 85.76 Neigh | 0.012658 | 0.012658 | 0.012658 | 0.0 | 1.89 Comm | 0.025857 | 0.025857 | 0.025857 | 0.0 | 3.85 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.07 Other | | 0.05653 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 47518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47518 -515.69061 -515.69061 -56.295224 73.959655 -106.3271 -136.51822 -515.69061 0 47600 -515.69067 -515.69067 -0.2592925 -6.610791 1.6855873 4.1473262 -515.69067 0 47700 -515.69067 -515.69067 0.40800541 0.61384332 0.74789555 -0.13772264 -515.69067 0 47800 -515.69067 -515.69067 -0.26598846 0.09612846 -0.34676191 -0.54733194 -515.69067 0 47900 -515.69067 -515.69067 -1.1910065e-05 0.00029204479 0.00064792028 -0.00097569526 -515.69067 0 48000 -515.69067 -515.69067 -1.0077032e-07 -2.148888e-08 -8.4611314e-08 -1.9621076e-07 -515.69067 0 48100 -515.69067 -515.69067 3.379015e-09 1.5873102e-08 9.3029289e-09 -1.5038986e-08 -515.69067 0 48137 -515.69067 -515.69067 7.539674e-09 9.8098902e-09 4.9555198e-09 7.8536121e-09 -515.69067 0 Loop time of 0.72625 on 1 procs for 619 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 = -515.690606424 -515.690667845 -515.690667845 Force two-norm initial, final = 0.153008 1.29843e-11 Force max component initial, final = 0.107622 7.73287e-12 Final line search alpha, max atom move = 1 7.73287e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61054 | 0.61054 | 0.61054 | 0.0 | 84.07 Neigh | 0.040623 | 0.040623 | 0.040623 | 0.0 | 5.59 Comm | 0.01854 | 0.01854 | 0.01854 | 0.0 | 2.55 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.08 Other | | 0.05581 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 48137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48137 -515.69918 -515.69918 -51.84523 85.309274 -106.82407 -134.0209 -515.69918 0 48200 -515.69924 -515.69924 -2.0275068 -6.5099314 -2.6370675 3.0644784 -515.69924 0 48300 -515.69924 -515.69924 1.5071209 2.2305847 -0.54913089 2.8399088 -515.69924 0 48400 -515.69924 -515.69924 -0.60517556 -0.27855034 -0.87379668 -0.66317968 -515.69924 0 48500 -515.69924 -515.69924 -0.18205517 -0.16857402 -0.18159758 -0.1959939 -515.69924 0 48600 -515.69924 -515.69924 -0.006717151 -0.0054058187 -0.0078965466 -0.0068490878 -515.69924 0 48630 -515.69924 -515.69924 -0.00042048117 -0.00056000682 -0.00020173949 -0.00049969722 -515.69924 0 Loop time of 0.49482 on 1 procs for 493 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 = -515.69917963 -515.699239831 -515.699239831 Force two-norm initial, final = 0.155297 7.69511e-07 Force max component initial, final = 0.105649 4.41422e-07 Final line search alpha, max atom move = 1 4.41422e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42757 | 0.42757 | 0.42757 | 0.0 | 86.41 Neigh | 0.0098343 | 0.0098343 | 0.0098343 | 0.0 | 1.99 Comm | 0.014279 | 0.014279 | 0.014279 | 0.0 | 2.89 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.09 Other | | 0.04257 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 48630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48630 -515.70744 -515.70744 -47.514464 95.954025 -107.38479 -131.11263 -515.70744 0 48700 -515.70749 -515.70749 0.43012969 0.83067428 -7.7908855 8.2506003 -515.70749 0 48800 -515.7075 -515.7075 2.1487429 2.2979758 1.4797236 2.6685293 -515.7075 0 48900 -515.7075 -515.7075 0.8064827 2.1144317 0.69883241 -0.39381602 -515.7075 0 49000 -515.7075 -515.7075 0.0066260452 -0.54954174 0.071719288 0.49770059 -515.7075 0 49083 -515.7075 -515.7075 -0.049646473 -0.046028812 -0.049307663 -0.053602943 -515.7075 0 Loop time of 0.695802 on 1 procs for 453 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 = -515.707436721 -515.707495507 -515.707495507 Force two-norm initial, final = 0.15762 6.81437e-05 Force max component initial, final = 0.103354 4.22549e-05 Final line search alpha, max atom move = 1 4.22549e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62644 | 0.62644 | 0.62644 | 0.0 | 90.03 Neigh | 0.012208 | 0.012208 | 0.012208 | 0.0 | 1.75 Comm | 0.014073 | 0.014073 | 0.014073 | 0.0 | 2.02 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.06 Other | | 0.04254 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 49083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49083 -515.71535 -515.71535 -43.512015 105.52491 -108.13583 -127.92512 -515.71535 0 49100 -515.7154 -515.7154 13.366827 4.8406137 22.59619 12.663678 -515.7154 0 49200 -515.71541 -515.71541 0.2461493 0.44157471 0.5884628 -0.29158962 -515.71541 0 49295 -515.71541 -515.71541 -0.0072145358 0.022188065 -0.0041411668 -0.039690506 -515.71541 0 Loop time of 0.227574 on 1 procs for 212 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 = -515.715350502 -515.715407711 -515.715407711 Force two-norm initial, final = 0.159874 3.76574e-05 Force max component initial, final = 0.100838 3.12869e-05 Final line search alpha, max atom move = 1 3.12869e-05 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19258 | 0.19258 | 0.19258 | 0.0 | 84.62 Neigh | 0.0081949 | 0.0081949 | 0.0081949 | 0.0 | 3.60 Comm | 0.00685 | 0.00685 | 0.00685 | 0.0 | 3.01 Output | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.02 Modify | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.10 Other | | 0.01967 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 49295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49295 -515.72289 -515.72289 -39.811393 113.88469 -108.94601 -124.37286 -515.72289 0 49300 -515.72293 -515.72293 -8.8787253 34.17559 -40.132867 -20.678898 -515.72293 0 49400 -515.72295 -515.72295 -3.436854 -5.9474176 -5.1002195 0.73707515 -515.72295 0 49500 -515.72295 -515.72295 0.81733285 0.4395637 1.0422627 0.97017216 -515.72295 0 49600 -515.72295 -515.72295 -0.75984156 -1.0401389 -0.77103529 -0.46835054 -515.72295 0 49700 -515.72295 -515.72295 -0.0037308852 -0.0044073616 -0.0025865232 -0.0041987709 -515.72295 0 49800 -515.72295 -515.72295 -5.1600593e-06 4.1351175e-05 -3.5087773e-05 -2.174358e-05 -515.72295 0 49900 -515.72295 -515.72295 -4.1514587e-08 1.6293306e-07 2.4439717e-07 -5.3187399e-07 -515.72295 0 49929 -515.72295 -515.72295 2.7756678e-07 4.4880144e-07 6.8740479e-08 3.1515842e-07 -515.72295 0 Loop time of 1.02434 on 1 procs for 634 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 = -515.722893421 -515.722948922 -515.722948922 Force two-norm initial, final = 0.161804 4.61724e-10 Force max component initial, final = 0.0980351 3.53731e-10 Final line search alpha, max atom move = 1 3.53731e-10 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88522 | 0.88522 | 0.88522 | 0.0 | 86.42 Neigh | 0.0063097 | 0.0063097 | 0.0063097 | 0.0 | 0.62 Comm | 0.043289 | 0.043289 | 0.043289 | 0.0 | 4.23 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.06 Other | | 0.08871 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 49929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49929 -515.73004 -515.73004 -36.605678 120.64793 -109.95907 -120.50589 -515.73004 0 50000 -515.73009 -515.73009 1.9976956 0.10615546 3.1506962 2.7362351 -515.73009 0 50100 -515.73009 -515.73009 -0.22796616 -0.2866672 -0.20651064 -0.19072065 -515.73009 0 50136 -515.73009 -515.73009 0.00079012148 -0.026122665 0.018692142 0.0098008874 -515.73009 0 Loop time of 0.229306 on 1 procs for 207 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 = -515.73003711 -515.730090738 -515.730090738 Force two-norm initial, final = 0.163227 2.94348e-05 Force max component initial, final = 0.0950965 2.05885e-05 Final line search alpha, max atom move = 1 2.05885e-05 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19363 | 0.19363 | 0.19363 | 0.0 | 84.44 Neigh | 0.0089049 | 0.0089049 | 0.0089049 | 0.0 | 3.88 Comm | 0.0067453 | 0.0067453 | 0.0067453 | 0.0 | 2.94 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.09 Other | | 0.01977 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 50136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50136 -515.73675 -515.73675 -33.940726 125.68795 -111.11307 -116.39706 -515.73675 0 50200 -515.7368 -515.7368 11.703185 11.131154 11.32514 12.653262 -515.7368 0 50300 -515.7368 -515.7368 0.5398534 0.55096665 0.39758977 0.67100379 -515.7368 0 50400 -515.7368 -515.7368 0.01439929 0.00063702924 0.031843228 0.010717612 -515.7368 0 50500 -515.7368 -515.7368 -0.0003407269 0.0026712774 0.0011596891 -0.0048531472 -515.7368 0 50600 -515.7368 -515.7368 4.031382e-07 2.6607113e-07 4.6538446e-07 4.7795902e-07 -515.7368 0 50646 -515.7368 -515.7368 -1.2935042e-08 -2.0972098e-08 -1.4341189e-08 -3.49184e-09 -515.7368 0 Loop time of 0.636825 on 1 procs for 510 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 = -515.736751769 -515.736803366 -515.736803366 Force two-norm initial, final = 0.163999 3.94129e-11 Force max component initial, final = 0.0990666 1.65286e-11 Final line search alpha, max atom move = 1 1.65286e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53532 | 0.53532 | 0.53532 | 0.0 | 84.06 Neigh | 0.019675 | 0.019675 | 0.019675 | 0.0 | 3.09 Comm | 0.01757 | 0.01757 | 0.01757 | 0.0 | 2.76 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.09 Other | | 0.06356 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 50646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50646 -515.74301 -515.74301 -31.417462 129.45259 -111.97415 -111.73083 -515.74301 0 50700 -515.74305 -515.74305 8.7442075 -0.2205667 12.361052 14.092138 -515.74305 0 50800 -515.74306 -515.74306 -1.1798017 2.7683008 0.14476044 -6.4524664 -515.74306 0 50900 -515.74306 -515.74306 -0.021505785 -0.25891224 -0.42903724 0.62343212 -515.74306 0 51000 -515.74306 -515.74306 -0.3647488 -0.087379235 -0.59064399 -0.41622318 -515.74306 0 51100 -515.74306 -515.74306 7.081304e-06 0.0015714401 -0.0091648941 0.007614698 -515.74306 0 51138 -515.74306 -515.74306 -0.0025703559 -0.015612566 0.025896413 -0.017994914 -515.74306 0 Loop time of 0.614359 on 1 procs for 492 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 = -515.743006612 -515.743055781 -515.743055781 Force two-norm initial, final = 0.163925 2.80161e-05 Force max component initial, final = 0.102031 2.04113e-05 Final line search alpha, max atom move = 1 2.04113e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51246 | 0.51246 | 0.51246 | 0.0 | 83.41 Neigh | 0.026985 | 0.026985 | 0.026985 | 0.0 | 4.39 Comm | 0.01695 | 0.01695 | 0.01695 | 0.0 | 2.76 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.09 Other | | 0.05729 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 51138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51138 -515.74877 -515.74877 -29.035643 131.77077 -112.41804 -106.45967 -515.74877 0 51200 -515.74882 -515.74882 -9.9205775 -14.378016 -7.0176938 -8.3660232 -515.74882 0 51300 -515.74882 -515.74882 1.7282082 1.1392935 2.2856532 1.759678 -515.74882 0 51400 -515.74882 -515.74882 -0.45630558 -0.24947517 -0.57307812 -0.54636345 -515.74882 0 51500 -515.74882 -515.74882 -0.00020709266 0.00075945977 -0.0023109195 0.00093018177 -515.74882 0 51600 -515.74882 -515.74882 2.0314667e-05 6.3966794e-06 3.480158e-05 1.9745743e-05 -515.74882 0 51700 -515.74882 -515.74882 -2.5676371e-07 -2.9086048e-07 -2.2438869e-07 -2.5504197e-07 -515.74882 0 51718 -515.74882 -515.74882 2.4030927e-10 -1.1826332e-08 -4.9083232e-09 1.7455583e-08 -515.74882 0 Loop time of 0.702167 on 1 procs for 580 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 = -515.748771362 -515.748817655 -515.748817655 Force two-norm initial, final = 0.16282 3.4996e-11 Force max component initial, final = 0.103856 1.3758e-11 Final line search alpha, max atom move = 1 1.3758e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60301 | 0.60301 | 0.60301 | 0.0 | 85.88 Neigh | 0.013378 | 0.013378 | 0.013378 | 0.0 | 1.91 Comm | 0.019057 | 0.019057 | 0.019057 | 0.0 | 2.71 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.09 Other | | 0.06598 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 51718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51718 -515.75401 -515.75401 -27.041746 132.19579 -112.97713 -100.3439 -515.75401 0 51800 -515.75406 -515.75406 1.928985 -0.081528311 1.7960159 4.0724673 -515.75406 0 51900 -515.75406 -515.75406 0.27090347 -0.3766649 0.38594079 0.80343453 -515.75406 0 52000 -515.75406 -515.75406 0.22838673 0.51345831 -0.06032269 0.23202459 -515.75406 0 52100 -515.75406 -515.75406 0.055520873 0.04854349 0.048836427 0.069182703 -515.75406 0 52200 -515.75406 -515.75406 1.5927673e-05 8.6722494e-05 -0.00016333844 0.00012439897 -515.75406 0 52300 -515.75406 -515.75406 2.0482342e-06 4.7090264e-08 1.6094916e-06 4.4881208e-06 -515.75406 0 52377 -515.75406 -515.75406 1.5539418e-09 7.0704954e-09 2.2224331e-08 -2.4633001e-08 -515.75406 0 Loop time of 0.758817 on 1 procs for 659 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 = -515.754014077 -515.754057019 -515.754057019 Force two-norm initial, final = 0.160585 3.92592e-11 Force max component initial, final = 0.104189 1.94146e-11 Final line search alpha, max atom move = 1 1.94146e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64927 | 0.64927 | 0.64927 | 0.0 | 85.56 Neigh | 0.012524 | 0.012524 | 0.012524 | 0.0 | 1.65 Comm | 0.021257 | 0.021257 | 0.021257 | 0.0 | 2.80 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.09 Other | | 0.07493 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 52377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52377 -515.7587 -515.7587 -24.994585 130.91311 -113.46026 -92.436604 -515.7587 0 52400 -515.75873 -515.75873 0.11209152 -4.330825 15.395898 -10.728798 -515.75873 0 52500 -515.75874 -515.75874 -0.23506019 0.12238132 -2.0598337 1.2322718 -515.75874 0 52600 -515.75874 -515.75874 -0.225719 -0.29082434 0.3713348 -0.75766747 -515.75874 0 52700 -515.75874 -515.75874 0.076995423 0.20822738 0.021584327 0.0011745582 -515.75874 0 52800 -515.75874 -515.75874 0.014491963 0.043088715 -0.021306171 0.021693345 -515.75874 0 52900 -515.75874 -515.75874 0.00033197811 0.00038629726 0.00032607451 0.00028356255 -515.75874 0 53000 -515.75874 -515.75874 -2.0494966e-06 -4.6497456e-07 -2.9437586e-06 -2.7397568e-06 -515.75874 0 53034 -515.75874 -515.75874 -2.6480512e-08 2.4672433e-07 6.0342945e-08 -3.8650881e-07 -515.75874 0 Loop time of 0.748133 on 1 procs for 657 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 = -515.758697937 -515.75873687 -515.75873687 Force two-norm initial, final = 0.156882 3.80162e-10 Force max component initial, final = 0.103175 3.04621e-10 Final line search alpha, max atom move = 1 3.04621e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64555 | 0.64555 | 0.64555 | 0.0 | 86.29 Neigh | 0.011859 | 0.011859 | 0.011859 | 0.0 | 1.59 Comm | 0.021221 | 0.021221 | 0.021221 | 0.0 | 2.84 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.03 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.10 Other | | 0.06857 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 53034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53034 -515.76278 -515.76278 -23.100699 128.93186 -113.91101 -84.322945 -515.76278 0 53100 -515.76281 -515.76281 6.1856621 11.849123 8.8442089 -2.1363452 -515.76281 0 53200 -515.76282 -515.76282 2.6100472 0.92075507 -0.01561865 6.9250051 -515.76282 0 53300 -515.76282 -515.76282 -1.3542193 -1.7337049 -1.8707526 -0.45820032 -515.76282 0 53400 -515.76282 -515.76282 -0.21197498 -0.54966308 0.8423155 -0.92857738 -515.76282 0 53500 -515.76282 -515.76282 -0.021011026 -0.027246384 -0.019979133 -0.015807562 -515.76282 0 53600 -515.76282 -515.76282 -0.0041149605 -0.013225116 -0.0035707181 0.0044509524 -515.76282 0 53700 -515.76282 -515.76282 -0.0017302348 -0.0032037866 0.0014096344 -0.0033965521 -515.76282 0 53800 -515.76282 -515.76282 0.0003646485 0.00027257753 0.00043412941 0.00038723856 -515.76282 0 53900 -515.76282 -515.76282 2.0600937e-07 1.0502371e-06 -5.7810227e-07 1.4589328e-07 -515.76282 0 53944 -515.76282 -515.76282 6.8909832e-08 7.4790906e-08 7.4958486e-08 5.6980103e-08 -515.76282 0 Loop time of 1.02023 on 1 procs for 910 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 = -515.762783184 -515.762818021 -515.762818021 Force two-norm initial, final = 0.152901 1.03123e-10 Force max component initial, final = 0.101612 5.90766e-11 Final line search alpha, max atom move = 1 5.90766e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88474 | 0.88474 | 0.88474 | 0.0 | 86.72 Neigh | 0.014637 | 0.014637 | 0.014637 | 0.0 | 1.43 Comm | 0.028949 | 0.028949 | 0.028949 | 0.0 | 2.84 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.09 Other | | 0.0908 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 53944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53944 -515.76622 -515.76622 -16.998599 131.86566 -114.19128 -68.670179 -515.76622 0 54000 -515.76625 -515.76625 0.30739194 -4.7724141 5.9425625 -0.24797262 -515.76625 0 54100 -515.76625 -515.76625 -0.08504886 -0.16288347 -0.051265513 -0.040997593 -515.76625 0 54200 -515.76625 -515.76625 -0.00020794386 0.00033879787 -0.00053869561 -0.00042393383 -515.76625 0 54300 -515.76625 -515.76625 -0.00018973846 -0.00019394258 -0.00011779878 -0.00025747402 -515.76625 0 54400 -515.76625 -515.76625 -3.5528304e-08 -3.7461296e-08 -4.5769528e-08 -2.3354089e-08 -515.76625 0 54471 -515.76625 -515.76625 -2.3720448e-09 -4.4607883e-09 4.8821631e-09 -7.5375091e-09 -515.76625 0 Loop time of 0.621539 on 1 procs for 527 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 = -515.766222795 -515.766250703 -515.766250703 Force two-norm initial, final = 0.149225 9.29251e-12 Force max component initial, final = 0.103922 5.94031e-12 Final line search alpha, max atom move = 1 5.94031e-12 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54076 | 0.54076 | 0.54076 | 0.0 | 87.00 Neigh | 0.0058882 | 0.0058882 | 0.0058882 | 0.0 | 0.95 Comm | 0.017437 | 0.017437 | 0.017437 | 0.0 | 2.81 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.10 Other | | 0.05671 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 54471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54471 -515.76893 -515.76893 -9.3258966 134.68649 -114.15234 -48.511837 -515.76893 0 54500 -515.76895 -515.76895 -2.2104103 8.9159539 -10.080736 -5.4664485 -515.76895 0 54600 -515.76896 -515.76896 0.71320253 -1.1358016 0.015337079 3.2600721 -515.76896 0 54700 -515.76896 -515.76896 -0.021050826 0.37066537 1.2762159 -1.7100337 -515.76896 0 54800 -515.76896 -515.76896 -1.4030599 -1.4030215 -0.9936655 -1.8124927 -515.76896 0 54900 -515.76896 -515.76896 0.03726737 0.02342674 0.041233409 0.047141959 -515.76896 0 55000 -515.76896 -515.76896 0.00029893716 0.00015664684 0.00020233883 0.00053782581 -515.76896 0 55100 -515.76896 -515.76896 2.4591527e-05 5.7066151e-05 3.8400401e-05 -2.1691971e-05 -515.76896 0 55159 -515.76896 -515.76896 -1.0888476e-05 -1.6157604e-05 -1.1701066e-05 -4.8067598e-06 -515.76896 0 Loop time of 0.790882 on 1 procs for 688 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 = -515.768934194 -515.768957637 -515.768957637 Force two-norm initial, final = 0.145477 1.6259e-08 Force max component initial, final = 0.106143 1.27324e-08 Final line search alpha, max atom move = 1 1.27324e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6898 | 0.6898 | 0.6898 | 0.0 | 87.22 Neigh | 0.0077133 | 0.0077133 | 0.0077133 | 0.0 | 0.98 Comm | 0.021871 | 0.021871 | 0.021871 | 0.0 | 2.77 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.09 Other | | 0.07059 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 55159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55159 -515.77085 -515.77085 -2.77746 134.31116 -113.6349 -29.008639 -515.77085 0 55200 -515.77087 -515.77087 0.59981393 -3.393007 -4.3461457 9.5385945 -515.77087 0 55300 -515.77087 -515.77087 -2.0685727 -4.6521706 -1.0006494 -0.55289827 -515.77087 0 55400 -515.77087 -515.77087 -0.73446689 0.066380848 -1.1957387 -1.0740428 -515.77087 0 55500 -515.77087 -515.77087 -1.2193227 -2.0324703 0.54790249 -2.1734003 -515.77087 0 55600 -515.77087 -515.77087 -0.20908333 -0.21055094 -0.20247609 -0.21422297 -515.77087 0 55700 -515.77087 -515.77087 1.3167967e-05 -6.7443143e-05 -0.00035229743 0.00045924448 -515.77087 0 55748 -515.77087 -515.77087 -3.9696425e-05 -0.00035802208 0.00019969205 3.9240755e-05 -515.77087 0 Loop time of 0.753856 on 1 procs for 589 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 = -515.770846157 -515.770870141 -515.770870141 Force two-norm initial, final = 0.141704 3.42011e-07 Force max component initial, final = 0.105846 2.82126e-07 Final line search alpha, max atom move = 1 2.82126e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66052 | 0.66052 | 0.66052 | 0.0 | 87.62 Neigh | 0.0059452 | 0.0059452 | 0.0059452 | 0.0 | 0.79 Comm | 0.019407 | 0.019407 | 0.019407 | 0.0 | 2.57 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.09 Other | | 0.06719 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 55748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55748 -515.77191 -515.77191 3.1974163 131.69263 -112.58899 -9.5113941 -515.77191 0 55800 -515.77193 -515.77193 -0.99372372 -0.22853227 -1.5760583 -1.1765806 -515.77193 0 55900 -515.77193 -515.77193 -0.14040687 0.67991531 0.78344528 -1.8845812 -515.77193 0 56000 -515.77193 -515.77193 0.079984736 0.036426213 0.075296107 0.12823189 -515.77193 0 56100 -515.77193 -515.77193 -0.00051350219 -0.0012724561 -0.00028770377 1.9653307e-05 -515.77193 0 56200 -515.77193 -515.77193 -9.8826777e-08 -1.0136024e-06 -8.1262499e-07 1.529747e-06 -515.77193 0 56284 -515.77193 -515.77193 -3.2377653e-08 -1.8414128e-08 -6.5997807e-08 -1.2721026e-08 -515.77193 0 Loop time of 0.611882 on 1 procs for 536 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 = -515.77190502 -515.771934429 -515.771934429 Force two-norm initial, final = 0.13826 5.59924e-11 Force max component initial, final = 0.103782 5.20135e-11 Final line search alpha, max atom move = 1 5.20135e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52957 | 0.52957 | 0.52957 | 0.0 | 86.55 Neigh | 0.0091107 | 0.0091107 | 0.0091107 | 0.0 | 1.49 Comm | 0.017414 | 0.017414 | 0.017414 | 0.0 | 2.85 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.10 Other | | 0.05508 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 56284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56284 -515.77207 -515.77207 8.8699524 127.35433 -110.94166 10.197185 -515.77207 0 56300 -515.7721 -515.7721 -40.521288 -42.214433 -46.919563 -32.429867 -515.7721 0 56400 -515.77211 -515.77211 1.4383949 1.0845469 0.24076925 2.9898684 -515.77211 0 56500 -515.77211 -515.77211 -0.1721388 0.33950558 0.030330519 -0.88625249 -515.77211 0 56600 -515.77211 -515.77211 0.24404281 0.30144893 0.015502207 0.4151773 -515.77211 0 56700 -515.77211 -515.77211 0.094869262 0.13296124 0.11732197 0.034324585 -515.77211 0 56800 -515.77211 -515.77211 0.00013535036 -0.00074795623 -0.0014208873 0.0025748946 -515.77211 0 56900 -515.77211 -515.77211 0.00016702344 0.00030687755 0.0001101598 8.4032963e-05 -515.77211 0 57000 -515.77211 -515.77211 -2.5886879e-08 1.7313132e-07 2.2037885e-07 -4.711708e-07 -515.77211 0 57081 -515.77211 -515.77211 5.8575223e-08 3.3557471e-08 2.0028231e-07 -5.8114115e-08 -515.77211 0 Loop time of 0.901693 on 1 procs for 797 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 = -515.77207406 -515.772114218 -515.772114218 Force two-norm initial, final = 0.135546 1.6793e-10 Force max component initial, final = 0.100364 1.57845e-10 Final line search alpha, max atom move = 1 1.57845e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78273 | 0.78273 | 0.78273 | 0.0 | 86.81 Neigh | 0.0065944 | 0.0065944 | 0.0065944 | 0.0 | 0.73 Comm | 0.025143 | 0.025143 | 0.025143 | 0.0 | 2.79 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.03 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.09 Other | | 0.08614 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 57081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57081 -515.77133 -515.77133 12.85173 121.29079 -109.8034 27.067793 -515.77133 0 57100 -515.77137 -515.77137 -4.9867186 -6.8457733 -4.7125288 -3.4018537 -515.77137 0 57200 -515.77138 -515.77138 0.68012797 -1.4291543 5.208516 -1.7389778 -515.77138 0 57300 -515.77139 -515.77139 0.0019303668 0.030113034 -0.01258823 -0.011733704 -515.77139 0 57400 -515.77139 -515.77139 -0.00029955168 0.00065115076 -0.00079349187 -0.00075631393 -515.77139 0 57457 -515.77139 -515.77139 -1.0123834e-06 -7.9513594e-05 2.485984e-05 5.1616604e-05 -515.77139 0 Loop time of 0.436565 on 1 procs for 376 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 = -515.771333912 -515.771385314 -515.771385314 Force two-norm initial, final = 0.133716 1.11405e-07 Force max component initial, final = 0.0955857 6.26597e-08 Final line search alpha, max atom move = 1 6.26597e-08 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36545 | 0.36545 | 0.36545 | 0.0 | 83.71 Neigh | 0.013088 | 0.013088 | 0.013088 | 0.0 | 3.00 Comm | 0.012195 | 0.012195 | 0.012195 | 0.0 | 2.79 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.09 Other | | 0.04534 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 57457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57457 -515.77102 -515.77102 -13.322251 -123.26533 99.129955 -15.831379 -515.77102 0 57500 -515.77104 -515.77104 -0.39831174 -0.55680344 0.37125104 -1.0093828 -515.77104 0 57600 -515.77104 -515.77104 0.021970455 -0.071664643 -0.13456281 0.27213882 -515.77104 0 57700 -515.77104 -515.77104 0.19981063 0.27909565 0.11058233 0.2097539 -515.77104 0 57800 -515.77104 -515.77104 0.085717973 -0.07776698 0.12965207 0.20526882 -515.77104 0 57900 -515.77104 -515.77104 0.00017431499 0.0011075185 -0.00043593819 -0.0001486353 -515.77104 0 58000 -515.77104 -515.77104 2.1572533e-06 1.3569321e-05 -9.428792e-06 2.3312306e-06 -515.77104 0 58100 -515.77104 -515.77104 1.7114062e-07 6.0340134e-07 -1.8947278e-07 9.9493321e-08 -515.77104 0 58174 -515.77104 -515.77104 -1.8902331e-08 -2.3441106e-08 -1.1842585e-08 -2.1423301e-08 -515.77104 0 Loop time of 0.865722 on 1 procs for 717 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 = -515.771024838 -515.771044217 -515.771044217 Force two-norm initial, final = 0.126623 3.30944e-11 Force max component initial, final = 0.0971428 1.84743e-11 Final line search alpha, max atom move = 1 1.84743e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77297 | 0.77297 | 0.77297 | 0.0 | 89.29 Neigh | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.12 Comm | 0.021621 | 0.021621 | 0.021621 | 0.0 | 2.50 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.09 Other | | 0.06918 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 58174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58174 -515.76976 -515.76976 -12.220275 -130.89194 98.450934 -4.2198167 -515.76976 0 58200 -515.76978 -515.76978 -3.235484 -6.5552346 -0.90990131 -2.241316 -515.76978 0 58300 -515.76978 -515.76978 0.011496386 1.2692588 -0.90441804 -0.33035156 -515.76978 0 58400 -515.76978 -515.76978 0.25048235 -0.70944565 1.4743522 -0.013459473 -515.76978 0 58500 -515.76978 -515.76978 -0.57841207 -0.40028755 -0.38654009 -0.94840858 -515.76978 0 58600 -515.76978 -515.76978 0.0039936777 0.053145348 -0.017236475 -0.02392784 -515.76978 0 58700 -515.76978 -515.76978 3.0812069e-06 5.8722887e-06 1.0049122e-05 -6.6777899e-06 -515.76978 0 58800 -515.76978 -515.76978 5.3459042e-08 3.3811251e-08 5.7026556e-08 6.9539319e-08 -515.76978 0 58828 -515.76978 -515.76978 2.5542056e-09 2.1409432e-08 -1.6958122e-08 3.2113065e-09 -515.76978 0 Loop time of 0.757745 on 1 procs for 654 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 = -515.76976321 -515.769778646 -515.769778646 Force two-norm initial, final = 0.130124 2.25655e-11 Force max component initial, final = 0.103152 1.68731e-11 Final line search alpha, max atom move = 1 1.68731e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.671 | 0.671 | 0.671 | 0.0 | 88.55 Neigh | 0.00212 | 0.00212 | 0.00212 | 0.0 | 0.28 Comm | 0.019838 | 0.019838 | 0.019838 | 0.0 | 2.62 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.10 Other | | 0.0639 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 58828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58828 -515.76763 -515.76763 -7.9192479 -135.78473 99.312391 12.71459 -515.76763 0 58900 -515.76764 -515.76764 -1.0249731 -1.8631087 -0.8537137 -0.358097 -515.76764 0 59000 -515.76764 -515.76764 0.014902977 0.066940887 -0.063636268 0.041404314 -515.76764 0 59100 -515.76764 -515.76764 0.00086009295 0.003295284 0.0013080234 -0.0020230285 -515.76764 0 59200 -515.76764 -515.76764 -3.15476e-06 -8.5378228e-05 5.3443917e-05 2.2470031e-05 -515.76764 0 59300 -515.76764 -515.76764 6.0085993e-06 3.0602294e-06 8.3462759e-06 6.6192926e-06 -515.76764 0 59315 -515.76764 -515.76764 1.9246566e-08 -5.5523905e-08 1.1069733e-07 2.5662719e-09 -515.76764 0 Loop time of 0.705995 on 1 procs for 487 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 = -515.767627163 -515.767639966 -515.767639966 Force two-norm initial, final = 0.133751 9.9472e-11 Force max component initial, final = 0.107007 8.72318e-11 Final line search alpha, max atom move = 1 8.72318e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60741 | 0.60741 | 0.60741 | 0.0 | 86.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021208 | 0.021208 | 0.021208 | 0.0 | 3.00 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.08 Other | | 0.07673 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59315 -515.76467 -515.76467 -2.8555726 -138.23342 99.738841 29.927866 -515.76467 0 59400 -515.76469 -515.76469 -0.071770766 -0.16724918 -0.092434349 0.044371234 -515.76469 0 59500 -515.76469 -515.76469 -0.049449671 0.10313364 -0.16993386 -0.081548794 -515.76469 0 59600 -515.76469 -515.76469 -0.0035015593 -0.011009536 0.010440624 -0.0099357657 -515.76469 0 59700 -515.76469 -515.76469 -0.00031699595 -5.7678906e-05 6.9310975e-05 -0.00096261993 -515.76469 0 59800 -515.76469 -515.76469 6.3597837e-09 9.5465461e-07 -6.0436584e-07 -3.3120942e-07 -515.76469 0 59827 -515.76469 -515.76469 5.4879969e-09 1.8754922e-09 7.1267037e-09 7.4617948e-09 -515.76469 0 Loop time of 0.762806 on 1 procs for 512 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 = -515.764673013 -515.764687344 -515.764687344 Force two-norm initial, final = 0.137305 1.89305e-11 Force max component initial, final = 0.108937 5.88028e-12 Final line search alpha, max atom move = 1 5.88028e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66964 | 0.66964 | 0.66964 | 0.0 | 87.79 Neigh | 0.0029681 | 0.0029681 | 0.0029681 | 0.0 | 0.39 Comm | 0.027304 | 0.027304 | 0.027304 | 0.0 | 3.58 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.07 Other | | 0.06226 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 59827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59827 -515.76097 -515.76097 0.6827326 -140.51958 99.781441 42.78634 -515.76097 0 59900 -515.76099 -515.76099 0.060342095 -0.065312089 0.35145566 -0.10511728 -515.76099 0 60000 -515.76099 -515.76099 0.017302365 0.023970848 -0.021506408 0.049442654 -515.76099 0 60100 -515.76099 -515.76099 0.0058591931 0.01758941 0.0064873732 -0.0064992039 -515.76099 0 60200 -515.76099 -515.76099 0.0024743938 -0.0035058342 0.026399663 -0.015470648 -515.76099 0 60300 -515.76099 -515.76099 2.8255079e-05 2.5987741e-05 3.3803925e-05 2.4973571e-05 -515.76099 0 60352 -515.76099 -515.76099 -3.2882984e-09 -2.6634035e-09 -3.5804759e-08 2.8603268e-08 -515.76099 0 Loop time of 0.665338 on 1 procs for 525 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 = -515.760967308 -515.760985513 -515.760985513 Force two-norm initial, final = 0.141155 8.85411e-11 Force max component initial, final = 0.110738 2.8215e-11 Final line search alpha, max atom move = 1 2.8215e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58348 | 0.58348 | 0.58348 | 0.0 | 87.70 Neigh | 0.0025759 | 0.0025759 | 0.0025759 | 0.0 | 0.39 Comm | 0.015908 | 0.015908 | 0.015908 | 0.0 | 2.39 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.09 Other | | 0.06264 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 60352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60352 -515.75655 -515.75655 1.7821523 -143.78326 99.65263 49.477091 -515.75655 0 60400 -515.75657 -515.75657 -3.2239907 -4.409069 -4.7983073 -0.46459582 -515.75657 0 60500 -515.75657 -515.75657 0.037664194 0.042406013 0.020830609 0.049755961 -515.75657 0 60600 -515.75657 -515.75657 0.00031571911 0.00029974087 0.00034180177 0.00030561469 -515.75657 0 60700 -515.75657 -515.75657 7.2060773e-05 4.4133192e-05 0.00015568003 1.6369099e-05 -515.75657 0 60701 -515.75657 -515.75657 -2.0106522e-06 -4.0802317e-05 8.2005997e-06 2.6569761e-05 -515.75657 0 Loop time of 0.374465 on 1 procs for 349 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 = -515.756549883 -515.75657103 -515.75657103 Force two-norm initial, final = 0.144724 4.24582e-08 Force max component initial, final = 0.11331 3.21571e-08 Final line search alpha, max atom move = 1 3.21571e-08 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32842 | 0.32842 | 0.32842 | 0.0 | 87.70 Neigh | 0.0019381 | 0.0019381 | 0.0019381 | 0.0 | 0.52 Comm | 0.010346 | 0.010346 | 0.010346 | 0.0 | 2.76 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.09 Other | | 0.03333 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 60701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60701 -515.75145 -515.75145 2.3347534 -147.86729 99.334046 55.537508 -515.75145 0 60800 -515.75147 -515.75147 1.4127001 1.1261955 1.9889394 1.1229656 -515.75147 0 60900 -515.75147 -515.75147 0.00032786052 -0.014740123 0.005977212 0.0097464928 -515.75147 0 61000 -515.75147 -515.75147 0.0022113417 0.0074690246 -0.0034554188 0.0026204194 -515.75147 0 61011 -515.75147 -515.75147 0.00040989215 0.00031592225 0.0010601206 -0.00014636641 -515.75147 0 Loop time of 0.322675 on 1 procs for 310 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 = -515.751448148 -515.751472233 -515.751472233 Force two-norm initial, final = 0.148728 1.96577e-06 Force max component initial, final = 0.116529 8.35407e-07 Final line search alpha, max atom move = 1 8.35407e-07 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28143 | 0.28143 | 0.28143 | 0.0 | 87.22 Neigh | 0.0034788 | 0.0034788 | 0.0034788 | 0.0 | 1.08 Comm | 0.0089798 | 0.0089798 | 0.0089798 | 0.0 | 2.78 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.13 Other | | 0.02827 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 61011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61011 -515.7457 -515.7457 2.5920304 -151.72029 98.893739 60.602641 -515.7457 0 61100 -515.74572 -515.74572 0.27575437 0.6896732 0.10158353 0.036006385 -515.74572 0 61200 -515.74572 -515.74572 0.14918181 0.29499746 0.14313792 0.0094100599 -515.74572 0 61300 -515.74572 -515.74572 0.021962544 0.047605503 -0.0031102613 0.021392392 -515.74572 0 61400 -515.74572 -515.74572 -0.00057094402 -0.00025574719 -0.0012316205 -0.00022546437 -515.74572 0 61500 -515.74572 -515.74572 -1.4775431e-05 -1.035659e-05 -1.8681252e-05 -1.5288451e-05 -515.74572 0 61598 -515.74572 -515.74572 -2.0607846e-08 -4.0517239e-09 6.5413584e-09 -6.4313172e-08 -515.74572 0 Loop time of 0.644279 on 1 procs for 587 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 = -515.745695722 -515.745722512 -515.745722512 Force two-norm initial, final = 0.152407 5.35313e-11 Force max component initial, final = 0.119566 5.0682e-11 Final line search alpha, max atom move = 1 5.0682e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56486 | 0.56486 | 0.56486 | 0.0 | 87.67 Neigh | 0.0028441 | 0.0028441 | 0.0028441 | 0.0 | 0.44 Comm | 0.01805 | 0.01805 | 0.01805 | 0.0 | 2.80 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.10 Other | | 0.05781 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 61598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61598 -515.73932 -515.73932 3.6075522 -153.23369 98.561237 65.495111 -515.73932 0 61600 -515.73933 -515.73933 25.179545 24.277929 15.023884 36.23682 -515.73933 0 61700 -515.73935 -515.73935 -0.28202764 -0.69490221 0.098704894 -0.24988559 -515.73935 0 61800 -515.73935 -515.73935 -0.14786039 -0.2484909 -0.0025858481 -0.19250441 -515.73935 0 61900 -515.73935 -515.73935 -0.022728815 0.0066296823 -0.037513471 -0.037302656 -515.73935 0 61948 -515.73935 -515.73935 -0.013688294 0.00912895 -0.030514544 -0.019679287 -515.73935 0 Loop time of 0.553705 on 1 procs for 350 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 = -515.739324015 -515.739353394 -515.739353394 Force two-norm initial, final = 0.154726 3.40877e-05 Force max component initial, final = 0.120759 2.40465e-05 Final line search alpha, max atom move = 1 2.40465e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.483 | 0.483 | 0.483 | 0.0 | 87.23 Neigh | 0.002923 | 0.002923 | 0.002923 | 0.0 | 0.53 Comm | 0.02123 | 0.02123 | 0.02123 | 0.0 | 3.83 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.07 Other | | 0.04606 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 61948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61948 -515.73236 -515.73236 5.4477113 -152.39781 98.303608 70.43734 -515.73236 0 62000 -515.73239 -515.73239 0.14617343 -0.12156996 -1.7847343 2.3448246 -515.73239 0 62100 -515.73239 -515.73239 -1.1119019 -1.6595151 -1.2789078 -0.39728289 -515.73239 0 62200 -515.73239 -515.73239 -0.1894211 0.14994376 0.29023789 -1.0084449 -515.73239 0 62300 -515.73239 -515.73239 -0.095054999 0.10842047 -0.55782507 0.1642396 -515.73239 0 62400 -515.73239 -515.73239 0.00068267225 0.0059796412 -0.0022329733 -0.0016986512 -515.73239 0 62500 -515.73239 -515.73239 -0.00019401443 0.0012726916 -0.0013593439 -0.00049539093 -515.73239 0 62600 -515.73239 -515.73239 7.1743918e-06 0.00046166168 -0.00026759932 -0.00017253918 -515.73239 0 62700 -515.73239 -515.73239 -3.849916e-09 4.8570342e-06 -5.4219372e-06 5.5335326e-07 -515.73239 0 62760 -515.73239 -515.73239 1.5426008e-07 2.5319009e-07 7.0158871e-08 1.3943129e-07 -515.73239 0 Loop time of 0.981458 on 1 procs for 812 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 = -515.732362252 -515.732394155 -515.732394155 Force two-norm initial, final = 0.155734 2.35298e-10 Force max component initial, final = 0.1201 1.99547e-10 Final line search alpha, max atom move = 1 1.99547e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86684 | 0.86684 | 0.86684 | 0.0 | 88.32 Neigh | 0.0027971 | 0.0027971 | 0.0027971 | 0.0 | 0.28 Comm | 0.025523 | 0.025523 | 0.025523 | 0.0 | 2.60 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.09 Other | | 0.08519 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 62760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62760 -515.72484 -515.72484 7.4509958 -150.16754 97.544311 74.976216 -515.72484 0 62800 -515.72487 -515.72487 -0.85535447 0.32657626 -3.3367937 0.44415405 -515.72487 0 62900 -515.72487 -515.72487 0.18940981 -0.076598146 0.24128392 0.40354366 -515.72487 0 63000 -515.72487 -515.72487 -9.5835086e-05 0.0014827225 -0.0010205956 -0.00074963217 -515.72487 0 63100 -515.72487 -515.72487 -0.00031022658 -0.0014032869 -0.00060828849 0.0010808957 -515.72487 0 63200 -515.72487 -515.72487 2.1380263e-06 2.2004927e-06 2.7200376e-06 1.4935487e-06 -515.72487 0 63214 -515.72487 -515.72487 2.6516699e-07 2.1635327e-07 1.4845337e-07 4.3069432e-07 -515.72487 0 Loop time of 0.71605 on 1 procs for 454 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 = -515.724839343 -515.724873424 -515.724873424 Force two-norm initial, final = 0.155666 5.70155e-10 Force max component initial, final = 0.118343 3.39411e-10 Final line search alpha, max atom move = 1 3.39411e-10 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63384 | 0.63384 | 0.63384 | 0.0 | 88.52 Neigh | 0.0038538 | 0.0038538 | 0.0038538 | 0.0 | 0.54 Comm | 0.01375 | 0.01375 | 0.01375 | 0.0 | 1.92 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.07 Other | | 0.06402 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 63214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63214 -515.71679 -515.71679 9.367753 -146.84339 96.56427 78.382381 -515.71679 0 63300 -515.71682 -515.71682 0.66214824 1.2434549 -0.62798675 1.3709766 -515.71682 0 63400 -515.71682 -515.71682 -0.43995861 -0.38844732 -0.40500443 -0.5264241 -515.71682 0 63500 -515.71682 -515.71682 0.050011851 -0.031402112 0.026737176 0.15470049 -515.71682 0 63600 -515.71682 -515.71682 -0.0066387272 -0.047160131 0.041223461 -0.013979511 -515.71682 0 63700 -515.71682 -515.71682 -0.00052357342 -0.00068387367 -0.0003160808 -0.00057076579 -515.71682 0 63800 -515.71682 -515.71682 -4.9734769e-07 8.5220096e-07 1.0339705e-06 -3.3782145e-06 -515.71682 0 63856 -515.71682 -515.71682 -1.7770602e-08 1.41087e-08 5.5793665e-09 -7.2999871e-08 -515.71682 0 Loop time of 0.965166 on 1 procs for 642 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 = -515.716785883 -515.716821808 -515.716821808 Force two-norm initial, final = 0.1546 6.33887e-11 Force max component initial, final = 0.115724 5.75282e-11 Final line search alpha, max atom move = 1 5.75282e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87042 | 0.87042 | 0.87042 | 0.0 | 90.18 Neigh | 0.0058262 | 0.0058262 | 0.0058262 | 0.0 | 0.60 Comm | 0.030914 | 0.030914 | 0.030914 | 0.0 | 3.20 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.07 Other | | 0.05725 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 63856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63856 -515.70823 -515.70823 11.899599 -141.69012 95.752427 81.636494 -515.70823 0 63900 -515.70827 -515.70827 8.3777751 5.04245 9.1574184 10.933457 -515.70827 0 64000 -515.70827 -515.70827 0.035141481 0.083067197 0.0063050365 0.016052208 -515.70827 0 64022 -515.70827 -515.70827 0.044636038 0.056898002 0.046852324 0.030157788 -515.70827 0 Loop time of 0.171813 on 1 procs for 166 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 = -515.708232721 -515.70827039 -515.70827039 Force two-norm initial, final = 0.15258 7.61116e-05 Force max component initial, final = 0.111663 4.48434e-05 Final line search alpha, max atom move = 1 4.48434e-05 Iterations, force evaluations = 166 332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14802 | 0.14802 | 0.14802 | 0.0 | 86.15 Neigh | 0.0041962 | 0.0041962 | 0.0041962 | 0.0 | 2.44 Comm | 0.0048814 | 0.0048814 | 0.0048814 | 0.0 | 2.84 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.09 Other | | 0.01453 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 64022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64022 -515.69921 -515.69921 15.236847 -134.60587 95.206109 85.110301 -515.69921 0 64100 -515.69925 -515.69925 0.67786262 -0.94786285 3.7947758 -0.81332512 -515.69925 0 64188 -515.69925 -515.69925 0.15834487 0.14791595 0.16666614 0.16045252 -515.69925 0 Loop time of 0.173299 on 1 procs for 166 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.699209694 -515.699249078 -515.699249078 Force two-norm initial, final = 0.149793 0.00022076 Force max component initial, final = 0.106081 0.000131343 Final line search alpha, max atom move = 1 0.000131343 Iterations, force evaluations = 166 332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15085 | 0.15085 | 0.15085 | 0.0 | 87.05 Neigh | 0.002471 | 0.002471 | 0.002471 | 0.0 | 1.43 Comm | 0.0049314 | 0.0049314 | 0.0049314 | 0.0 | 2.85 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.09 Other | | 0.01487 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20126 ave 20126 max 20126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20126 Ave neighs/atom = 173.5 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 : 64188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64188 -515.68975 -515.68975 19.343268 -125.80103 94.945946 88.884888 -515.68975 0 64200 -515.68978 -515.68978 -4.9966764 15.560014 -16.678721 -13.871322 -515.68978 0 64300 -515.68979 -515.68979 0.52173585 0.72895447 0.13782533 0.69842774 -515.68979 0 64400 -515.68979 -515.68979 0.14669962 0.12851585 0.087132791 0.22445023 -515.68979 0 64500 -515.68979 -515.68979 0.0077726945 0.0045552278 0.0076672727 0.011095583 -515.68979 0 64600 -515.68979 -515.68979 -2.7273349e-05 -0.00041812479 0.00046144415 -0.0001251394 -515.68979 0 64700 -515.68979 -515.68979 9.3213108e-08 8.8949928e-08 9.5296384e-08 9.5393011e-08 -515.68979 0 64720 -515.68979 -515.68979 5.3155726e-08 7.9655527e-08 4.9452582e-08 3.0359071e-08 -515.68979 0 Loop time of 0.550055 on 1 procs for 532 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 = -515.689745873 -515.689787049 -515.689787049 Force two-norm initial, final = 0.146521 7.85654e-11 Force max component initial, final = 0.0991425 6.27799e-11 Final line search alpha, max atom move = 1 6.27799e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48833 | 0.48833 | 0.48833 | 0.0 | 88.78 Neigh | 0.0016613 | 0.0016613 | 0.0016613 | 0.0 | 0.30 Comm | 0.014502 | 0.014502 | 0.014502 | 0.0 | 2.64 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.09 Other | | 0.04497 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 64720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64720 -515.67987 -515.67987 23.745851 -115.83774 94.571982 92.503307 -515.67987 0 64800 -515.67991 -515.67991 0.17835923 0.2376181 0.30934918 -0.011889586 -515.67991 0 64900 -515.67991 -515.67991 8.4863256e-05 0.0011627502 0.012156329 -0.013064489 -515.67991 0 65000 -515.67991 -515.67991 -5.0445865e-07 1.2482508e-06 1.0474642e-06 -3.809091e-06 -515.67991 0 65074 -515.67991 -515.67991 1.5362799e-07 1.4991049e-07 1.6591954e-07 1.4505393e-07 -515.67991 0 Loop time of 0.355548 on 1 procs for 354 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 = -515.679870467 -515.679913256 -515.679913256 Force two-norm initial, final = 0.142879 2.33929e-10 Force max component initial, final = 0.0912913 1.30757e-10 Final line search alpha, max atom move = 1 1.30757e-10 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31325 | 0.31325 | 0.31325 | 0.0 | 88.10 Neigh | 0.0017052 | 0.0017052 | 0.0017052 | 0.0 | 0.48 Comm | 0.0097325 | 0.0097325 | 0.0097325 | 0.0 | 2.74 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.10 Other | | 0.03044 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 65074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65074 -515.66961 -515.66961 28.927998 -104.36141 94.446465 96.698943 -515.66961 0 65100 -515.66965 -515.66965 5.3838272 1.3765268 -17.573356 32.34831 -515.66965 0 65200 -515.66966 -515.66966 0.00069010142 0.0070015836 0.00059755547 -0.0055288348 -515.66966 0 65300 -515.66966 -515.66966 6.8429596e-05 0.00013891111 2.310027e-05 4.3277405e-05 -515.66966 0 65400 -515.66966 -515.66966 3.2085322e-07 1.260589e-07 8.9287761e-07 -5.6376856e-08 -515.66966 0 65500 -515.66966 -515.66966 8.1777823e-09 -1.412459e-08 1.6897241e-08 2.1760696e-08 -515.66966 0 65522 -515.66966 -515.66966 -6.6506776e-09 -2.2083862e-09 -7.447496e-09 -1.0296151e-08 -515.66966 0 Loop time of 0.582875 on 1 procs for 448 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 = -515.669611976 -515.669656514 -515.669656514 Force two-norm initial, final = 0.139284 2.27596e-11 Force max component initial, final = 0.0822476 8.11431e-12 Final line search alpha, max atom move = 1 8.11431e-12 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51113 | 0.51113 | 0.51113 | 0.0 | 87.69 Neigh | 0.0066528 | 0.0066528 | 0.0066528 | 0.0 | 1.14 Comm | 0.015357 | 0.015357 | 0.015357 | 0.0 | 2.63 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.09 Other | | 0.0491 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 65522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65522 -515.659 -515.659 33.82579 -92.766989 93.679448 100.56491 -515.659 0 65600 -515.65905 -515.65905 -1.4388789 -1.0687029 1.1870413 -4.4349753 -515.65905 0 65700 -515.65905 -515.65905 -0.026040016 -0.043405027 -0.013047106 -0.021667914 -515.65905 0 65800 -515.65905 -515.65905 9.8901057e-06 -0.0021334395 0.00079614106 0.0013669687 -515.65905 0 65820 -515.65905 -515.65905 0.00030585674 0.00084516987 -0.00055812217 0.00063052253 -515.65905 0 Loop time of 0.364731 on 1 procs for 298 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 = -515.659001179 -515.659047187 -515.659047187 Force two-norm initial, final = 0.135758 1.08543e-06 Force max component initial, final = 0.0792566 6.6613e-07 Final line search alpha, max atom move = 1 6.6613e-07 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31932 | 0.31932 | 0.31932 | 0.0 | 87.55 Neigh | 0.0033088 | 0.0033088 | 0.0033088 | 0.0 | 0.91 Comm | 0.009963 | 0.009963 | 0.009963 | 0.0 | 2.73 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.09 Other | | 0.03174 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20142 ave 20142 max 20142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20142 Ave neighs/atom = 173.638 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 : 65820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65820 -515.64807 -515.64807 38.778075 -80.79975 92.822399 104.31158 -515.64807 0 65900 -515.64812 -515.64812 -1.151601 -2.5119439 1.0227294 -1.9655885 -515.64812 0 66000 -515.64812 -515.64812 -0.010783706 -0.056920209 0.010247781 0.014321312 -515.64812 0 66100 -515.64812 -515.64812 -0.064454459 -0.08177962 0.019815138 -0.1313989 -515.64812 0 66200 -515.64812 -515.64812 -0.00026851978 0.0025739047 -0.0034052627 2.5798656e-05 -515.64812 0 66300 -515.64812 -515.64812 -3.5660394e-09 6.5165037e-07 -2.6652923e-08 -6.3569557e-07 -515.64812 0 66349 -515.64812 -515.64812 -5.5564496e-08 -8.4934692e-08 -1.5645882e-08 -6.6112913e-08 -515.64812 0 Loop time of 0.703513 on 1 procs for 529 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 = -515.648071736 -515.648119078 -515.648119078 Force two-norm initial, final = 0.132579 8.58871e-11 Force max component initial, final = 0.0822106 6.6943e-11 Final line search alpha, max atom move = 1 6.6943e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60062 | 0.60062 | 0.60062 | 0.0 | 85.38 Neigh | 0.011861 | 0.011861 | 0.011861 | 0.0 | 1.69 Comm | 0.019408 | 0.019408 | 0.019408 | 0.0 | 2.76 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.09 Other | | 0.07088 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 Neighbor list builds = 20 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 : 66349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66349 -515.63686 -515.63686 43.940786 -68.42207 92.127254 108.11717 -515.63686 0 66400 -515.63691 -515.63691 -0.26836006 0.86103278 0.18691608 -1.853029 -515.63691 0 66500 -515.63691 -515.63691 0.18617151 0.25649199 0.072865118 0.22915743 -515.63691 0 66600 -515.63691 -515.63691 0.095569439 -0.02726277 0.089259163 0.22471193 -515.63691 0 66700 -515.63691 -515.63691 0.029404741 0.06444283 -0.00051333712 0.024284731 -515.63691 0 66800 -515.63691 -515.63691 -0.0001306304 -0.00011052324 -7.3362282e-05 -0.00020800568 -515.63691 0 66900 -515.63691 -515.63691 1.7260231e-09 2.5061357e-09 5.4947562e-09 -2.8228227e-09 -515.63691 0 66919 -515.63691 -515.63691 -4.0792434e-09 -4.445691e-09 -2.2700073e-08 1.4908034e-08 -515.63691 0 Loop time of 0.776446 on 1 procs for 570 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 = -515.63685881 -515.636907459 -515.636907459 Force two-norm initial, final = 0.13003 2.77368e-11 Force max component initial, final = 0.0852113 1.78907e-11 Final line search alpha, max atom move = 1 1.78907e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66875 | 0.66875 | 0.66875 | 0.0 | 86.13 Neigh | 0.011155 | 0.011155 | 0.011155 | 0.0 | 1.44 Comm | 0.019138 | 0.019138 | 0.019138 | 0.0 | 2.46 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.09 Other | | 0.07659 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20302 ave 20302 max 20302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20302 Ave neighs/atom = 175.017 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 : 66919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66919 -515.6254 -515.6254 49.187158 -55.843812 91.502796 111.90249 -515.6254 0 67000 -515.62545 -515.62545 0.49326483 0.67837271 0.37792966 0.4234921 -515.62545 0 67100 -515.62545 -515.62545 0.34717137 -0.01506132 1.0972491 -0.040673631 -515.62545 0 67200 -515.62545 -515.62545 0.03797867 0.062658699 0.013417031 0.037860279 -515.62545 0 67300 -515.62545 -515.62545 0.000788881 0.011144134 0.0023261263 -0.011103617 -515.62545 0 67400 -515.62545 -515.62545 1.0825163e-05 -4.702368e-07 -1.1958452e-06 3.4141571e-05 -515.62545 0 67500 -515.62545 -515.62545 2.1735622e-08 6.2267659e-09 2.6498607e-08 3.2481494e-08 -515.62545 0 67523 -515.62545 -515.62545 1.4907861e-08 2.1451605e-08 1.0716929e-08 1.2555048e-08 -515.62545 0 Loop time of 1.00617 on 1 procs for 604 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 = -515.625399319 -515.625449223 -515.625449223 Force two-norm initial, final = 0.128191 2.55043e-11 Force max component initial, final = 0.0881964 1.6908e-11 Final line search alpha, max atom move = 1 1.6908e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85496 | 0.85496 | 0.85496 | 0.0 | 84.97 Neigh | 0.0051036 | 0.0051036 | 0.0051036 | 0.0 | 0.51 Comm | 0.019329 | 0.019329 | 0.019329 | 0.0 | 1.92 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.016328 | 0.016328 | 0.016328 | 0.0 | 1.62 Other | | 0.1103 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20294 ave 20294 max 20294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20294 Ave neighs/atom = 174.948 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 : 67523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67523 -515.61373 -515.61373 53.911887 -43.907387 90.246747 115.3963 -515.61373 0 67600 -515.61378 -515.61378 -4.9859283 -2.9973961 -6.5849116 -5.3754773 -515.61378 0 67700 -515.61378 -515.61378 2.1277093 1.9938095 1.7214897 2.6678289 -515.61378 0 67800 -515.61378 -515.61378 -0.11908865 -0.57753448 0.17790823 0.042360287 -515.61378 0 67900 -515.61378 -515.61378 0.053292046 0.071650193 0.046229876 0.041996071 -515.61378 0 68000 -515.61378 -515.61378 -0.00016140766 -0.00097913917 -5.9907649e-05 0.00055482383 -515.61378 0 68100 -515.61378 -515.61378 -7.0306728e-06 -2.2096205e-06 -9.6438083e-06 -9.2385896e-06 -515.61378 0 68186 -515.61378 -515.61378 -7.4778325e-08 -2.636899e-08 -2.7323222e-07 7.5266241e-08 -515.61378 0 Loop time of 0.921244 on 1 procs for 663 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 = -515.61373117 -515.613782095 -515.613782095 Force two-norm initial, final = 0.126824 6.49981e-10 Force max component initial, final = 0.090952 2.15354e-10 Final line search alpha, max atom move = 1 2.15354e-10 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79279 | 0.79279 | 0.79279 | 0.0 | 86.06 Neigh | 0.0055549 | 0.0055549 | 0.0055549 | 0.0 | 0.60 Comm | 0.02068 | 0.02068 | 0.02068 | 0.0 | 2.24 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.07 Other | | 0.1014 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20294 ave 20294 max 20294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20294 Ave neighs/atom = 174.948 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 : 68186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68186 -515.60189 -515.60189 58.023913 -32.665231 88.580789 118.15618 -515.60189 0 68200 -515.60194 -515.60194 25.486932 17.802274 26.846119 31.812403 -515.60194 0 68300 -515.60194 -515.60194 -0.24758249 -0.68465629 0.17824929 -0.23634048 -515.60194 0 68400 -515.60194 -515.60194 -0.0028587809 -0.0025722892 -0.0015042216 -0.0044998319 -515.60194 0 68500 -515.60194 -515.60194 -6.4645478e-05 -4.1808706e-05 -0.0001318152 -2.0312529e-05 -515.60194 0 68600 -515.60194 -515.60194 1.4116503e-06 1.7082574e-06 2.55182e-06 -2.5126453e-08 -515.60194 0 68655 -515.60194 -515.60194 -1.1852661e-09 -2.5848615e-09 3.4789297e-10 -1.3188298e-09 -515.60194 0 Loop time of 0.551805 on 1 procs for 469 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 = -515.601891658 -515.601943262 -515.601943262 Force two-norm initial, final = 0.125673 1.8254e-11 Force max component initial, final = 0.0931295 4.11352e-12 Final line search alpha, max atom move = 1 4.11352e-12 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48743 | 0.48743 | 0.48743 | 0.0 | 88.33 Neigh | 0.0041146 | 0.0041146 | 0.0041146 | 0.0 | 0.75 Comm | 0.014281 | 0.014281 | 0.014281 | 0.0 | 2.59 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.09 Other | | 0.04539 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20294 ave 20294 max 20294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20294 Ave neighs/atom = 174.948 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 : 68655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68655 -515.58992 -515.58992 61.838006 -21.803227 86.825819 120.49143 -515.58992 0 68700 -515.58997 -515.58997 0.67122035 1.3272916 0.16633569 0.52003372 -515.58997 0 68800 -515.58997 -515.58997 -0.057490592 -0.61148454 1.1681307 -0.72911799 -515.58997 0 68900 -515.58997 -515.58997 -0.16521 0.17290456 -0.19969425 -0.4688403 -515.58997 0 69000 -515.58997 -515.58997 0.1063018 0.11140441 0.015249675 0.19225133 -515.58997 0 69100 -515.58997 -515.58997 -3.3728711e-06 9.000725e-05 -0.00034741902 0.00024729315 -515.58997 0 69200 -515.58997 -515.58997 -1.7388842e-08 -4.5990062e-08 -3.327062e-08 2.7094155e-08 -515.58997 0 69230 -515.58997 -515.58997 -8.3876251e-09 4.4955094e-09 -1.8016684e-08 -1.16417e-08 -515.58997 0 Loop time of 0.614804 on 1 procs for 575 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 = -515.589918309 -515.589970386 -515.589970386 Force two-norm initial, final = 0.124907 3.48812e-11 Force max component initial, final = 0.0949726 1.42011e-11 Final line search alpha, max atom move = 1 1.42011e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53779 | 0.53779 | 0.53779 | 0.0 | 87.47 Neigh | 0.0050676 | 0.0050676 | 0.0050676 | 0.0 | 0.82 Comm | 0.017279 | 0.017279 | 0.017279 | 0.0 | 2.81 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.10 Other | | 0.05396 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20294 ave 20294 max 20294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20294 Ave neighs/atom = 174.948 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 : 69230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69230 -515.57785 -515.57785 65.539025 -11.153653 85.08286 122.68787 -515.57785 0 69300 -515.5779 -515.5779 0.028677282 -2.7361805 -0.049566375 2.8717787 -515.5779 0 69400 -515.5779 -515.5779 0.037564278 -0.021808078 0.060061315 0.074439597 -515.5779 0 69500 -515.5779 -515.5779 0.00046945004 0.0023031 -5.3459233e-05 -0.0008412907 -515.5779 0 69600 -515.5779 -515.5779 4.4709536e-05 4.6623315e-05 4.6625667e-05 4.0879626e-05 -515.5779 0 69700 -515.5779 -515.5779 1.4582987e-07 -1.0074129e-07 6.1816247e-07 -7.993157e-08 -515.5779 0 69724 -515.5779 -515.5779 -1.0183833e-08 -5.0190293e-08 1.1182656e-08 8.4561377e-09 -515.5779 0 Loop time of 0.54997 on 1 procs for 494 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 = -515.577850773 -515.577903228 -515.577903228 Force two-norm initial, final = 0.124675 4.44169e-11 Force max component initial, final = 0.0967066 3.95633e-11 Final line search alpha, max atom move = 1 3.95633e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48112 | 0.48112 | 0.48112 | 0.0 | 87.48 Neigh | 0.0032301 | 0.0032301 | 0.0032301 | 0.0 | 0.59 Comm | 0.015398 | 0.015398 | 0.015398 | 0.0 | 2.80 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.09 Other | | 0.04961 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20294 ave 20294 max 20294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20294 Ave neighs/atom = 174.948 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 : 69724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69724 -515.56573 -515.56573 69.134446 -0.68722894 83.349351 124.74121 -515.56573 0 69800 -515.56578 -515.56578 1.1627955 0.53436851 2.0172635 0.9367546 -515.56578 0 69900 -515.56578 -515.56578 0.029365861 0.031761137 0.07441553 -0.018079083 -515.56578 0 70000 -515.56578 -515.56578 0.0026312852 0.0022546236 0.0075435499 -0.0019043179 -515.56578 0 70100 -515.56578 -515.56578 -9.4126144e-07 -0.00013407105 0.00015995279 -2.870553e-05 -515.56578 0 70200 -515.56578 -515.56578 1.0478944e-07 2.7307684e-07 -9.9260819e-08 1.405523e-07 -515.56578 0 70215 -515.56578 -515.56578 -5.8339778e-08 -4.1959127e-08 -1.2825179e-08 -1.2023503e-07 -515.56578 0 Loop time of 0.538166 on 1 procs for 491 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 = -515.565730971 -515.56578372 -515.56578372 Force two-norm initial, final = 0.124939 1.01932e-10 Force max component initial, final = 0.098328 9.47766e-11 Final line search alpha, max atom move = 1 9.47766e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46744 | 0.46744 | 0.46744 | 0.0 | 86.86 Neigh | 0.0075939 | 0.0075939 | 0.0075939 | 0.0 | 1.41 Comm | 0.015145 | 0.015145 | 0.015145 | 0.0 | 2.81 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.10 Other | | 0.04736 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20286 ave 20286 max 20286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20286 Ave neighs/atom = 174.879 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 : 70215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70215 -515.5536 -515.5536 72.587902 9.5073092 81.619027 126.63737 -515.5536 0 70300 -515.55366 -515.55366 -0.059839764 -0.036614769 -0.024468554 -0.11843597 -515.55366 0 70400 -515.55366 -515.55366 -0.005546441 -0.030689077 -0.022838675 0.036888429 -515.55366 0 70500 -515.55366 -515.55366 -9.8918516e-06 -3.161107e-06 2.747208e-06 -2.9261656e-05 -515.55366 0 70600 -515.55366 -515.55366 1.1440965e-05 1.6550539e-05 4.3257615e-06 1.3446593e-05 -515.55366 0 70670 -515.55366 -515.55366 -2.2934136e-08 -7.8644356e-09 -6.9307038e-08 8.3690674e-09 -515.55366 0 Loop time of 0.507241 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 = -515.553603061 -515.55365602 -515.55365602 Force two-norm initial, final = 0.125646 5.66468e-11 Force max component initial, final = 0.0998259 5.46347e-11 Final line search alpha, max atom move = 1 5.46347e-11 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44381 | 0.44381 | 0.44381 | 0.0 | 87.50 Neigh | 0.0034058 | 0.0034058 | 0.0034058 | 0.0 | 0.67 Comm | 0.014107 | 0.014107 | 0.014107 | 0.0 | 2.78 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.09 Other | | 0.04535 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20282 ave 20282 max 20282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20282 Ave neighs/atom = 174.845 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 : 70670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70670 -515.54151 -515.54151 75.768156 19.25514 79.751682 128.29765 -515.54151 0 70700 -515.54156 -515.54156 12.424279 23.469455 7.4177892 6.3855923 -515.54156 0 70800 -515.54157 -515.54157 0.81049675 1.2260897 0.99139044 0.21401007 -515.54157 0 70900 -515.54157 -515.54157 0.99399223 0.73777245 0.9723366 1.2718677 -515.54157 0 71000 -515.54157 -515.54157 1.0746234 1.1102915 0.83878195 1.2747967 -515.54157 0 71100 -515.54157 -515.54157 -0.029643691 -0.03861661 -0.030088053 -0.02022641 -515.54157 0 71200 -515.54157 -515.54157 -0.0024241587 -0.0033103458 -0.0066879133 0.002725783 -515.54157 0 71300 -515.54157 -515.54157 -6.2700639e-05 -6.1634911e-05 -4.6125291e-05 -8.0341715e-05 -515.54157 0 71400 -515.54157 -515.54157 6.3692541e-07 6.2732577e-07 5.4502788e-07 7.3842259e-07 -515.54157 0 71439 -515.54157 -515.54157 -1.925994e-07 -5.3936069e-07 2.0339173e-07 -2.4182923e-07 -515.54157 0 Loop time of 1.08424 on 1 procs for 769 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 = -515.541513402 -515.541566424 -515.541566424 Force two-norm initial, final = 0.126618 5.56269e-10 Force max component initial, final = 0.101138 4.25196e-10 Final line search alpha, max atom move = 1 4.25196e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9601 | 0.9601 | 0.9601 | 0.0 | 88.55 Neigh | 0.0041721 | 0.0041721 | 0.0041721 | 0.0 | 0.38 Comm | 0.024685 | 0.024685 | 0.024685 | 0.0 | 2.28 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.08 Other | | 0.09421 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20282 ave 20282 max 20282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20282 Ave neighs/atom = 174.845 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 : 71439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71439 -515.52951 -515.52951 77.797638 27.33991 77.14816 128.90484 -515.52951 0 71500 -515.52956 -515.52956 4.6069798 3.5934741 10.671426 -0.44396005 -515.52956 0 71600 -515.52956 -515.52956 0.24880615 0.35397965 0.35971414 0.032724653 -515.52956 0 71700 -515.52956 -515.52956 0.10501166 0.12395647 0.10419064 0.086887864 -515.52956 0 71800 -515.52956 -515.52956 0.00013373107 0.0050047458 -0.0090016636 0.004398111 -515.52956 0 71900 -515.52956 -515.52956 -1.1176026e-07 -6.5071256e-07 7.5903641e-07 -4.4360464e-07 -515.52956 0 72000 -515.52956 -515.52956 -4.3590159e-08 -3.822439e-08 -2.7120783e-08 -6.5425305e-08 -515.52956 0 72015 -515.52956 -515.52956 7.8973638e-09 -3.7821248e-09 5.9976789e-09 2.1476537e-08 -515.52956 0 Loop time of 0.651555 on 1 procs for 576 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 = -515.529507128 -515.529559465 -515.529559465 Force two-norm initial, final = 0.126809 2.51463e-11 Force max component initial, final = 0.10162 1.69309e-11 Final line search alpha, max atom move = 1 1.69309e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5712 | 0.5712 | 0.5712 | 0.0 | 87.67 Neigh | 0.0050273 | 0.0050273 | 0.0050273 | 0.0 | 0.77 Comm | 0.017792 | 0.017792 | 0.017792 | 0.0 | 2.73 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.09 Other | | 0.0568 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20282 ave 20282 max 20282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20282 Ave neighs/atom = 174.845 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 : 72015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72015 -515.51763 -515.51763 78.444144 33.11071 74.440263 127.78146 -515.51763 0 72100 -515.51768 -515.51768 -0.08899574 -0.40197888 0.066985171 0.068006484 -515.51768 0 72200 -515.51768 -515.51768 -0.0030685621 -0.013572508 0.0036155769 0.0007512446 -515.51768 0 72300 -515.51768 -515.51768 -7.5791527e-05 -6.6012838e-05 -9.551278e-05 -6.5848964e-05 -515.51768 0 72400 -515.51768 -515.51768 -8.5585081e-06 -8.2452516e-06 -8.997758e-06 -8.4325147e-06 -515.51768 0 72446 -515.51768 -515.51768 9.9732961e-09 6.6108392e-09 -1.1540445e-08 3.4849494e-08 -515.51768 0 Loop time of 0.512198 on 1 procs for 431 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 = -515.517628661 -515.517679198 -515.517679198 Force two-norm initial, final = 0.12569 3.60265e-11 Force max component initial, final = 0.100738 2.74744e-11 Final line search alpha, max atom move = 1 2.74744e-11 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44257 | 0.44257 | 0.44257 | 0.0 | 86.41 Neigh | 0.0083082 | 0.0083082 | 0.0083082 | 0.0 | 1.62 Comm | 0.014551 | 0.014551 | 0.014551 | 0.0 | 2.84 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.09 Other | | 0.04621 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20282 ave 20282 max 20282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20282 Ave neighs/atom = 174.845 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 : 72446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72446 -515.50593 -515.50593 78.352028 37.636293 71.730513 125.68928 -515.50593 0 72500 -515.50598 -515.50598 0.99148488 -0.40714965 1.8540143 1.52759 -515.50598 0 72600 -515.50598 -515.50598 0.080041139 0.098713515 0.0068807339 0.13452917 -515.50598 0 72700 -515.50598 -515.50598 0.00034063854 0.00025238531 -5.0690137e-06 0.00077459931 -515.50598 0 72771 -515.50598 -515.50598 -3.0412628e-05 -0.00010151742 -3.4112209e-06 1.3690752e-05 -515.50598 0 Loop time of 0.369684 on 1 procs for 325 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 = -515.505929959 -515.505978137 -515.505978137 Force two-norm initial, final = 0.123852 1.4241e-07 Force max component initial, final = 0.0990925 8.00377e-08 Final line search alpha, max atom move = 1 8.00377e-08 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32329 | 0.32329 | 0.32329 | 0.0 | 87.45 Neigh | 0.0057964 | 0.0057964 | 0.0057964 | 0.0 | 1.57 Comm | 0.0098112 | 0.0098112 | 0.0098112 | 0.0 | 2.65 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.09 Other | | 0.03039 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 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 : 72771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72771 -515.49447 -515.49447 77.73891 41.111959 68.940129 123.16464 -515.49447 0 72800 -515.49451 -515.49451 -14.485229 -26.781255 -6.1837112 -10.49072 -515.49451 0 72900 -515.49451 -515.49451 -0.036125272 -0.016862181 -0.053912105 -0.03760153 -515.49451 0 73000 -515.49451 -515.49451 -0.0027532971 -0.0037800699 -0.0016201916 -0.0028596299 -515.49451 0 73100 -515.49451 -515.49451 -2.6848549e-05 2.2941022e-05 -4.2611195e-05 -6.0875475e-05 -515.49451 0 73159 -515.49451 -515.49451 7.7702712e-05 1.3593945e-05 0.0001148406 0.00010467359 -515.49451 0 Loop time of 0.872444 on 1 procs for 388 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 = -515.494465145 -515.494510835 -515.494510835 Force two-norm initial, final = 0.121613 1.23602e-07 Force max component initial, final = 0.0971057 9.0546e-08 Final line search alpha, max atom move = 1 9.0546e-08 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78459 | 0.78459 | 0.78459 | 0.0 | 89.93 Neigh | 0.021239 | 0.021239 | 0.021239 | 0.0 | 2.43 Comm | 0.01198 | 0.01198 | 0.01198 | 0.0 | 1.37 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.05 Other | | 0.05412 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 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 : 73159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73159 -515.48328 -515.48328 76.042973 42.285271 65.955123 119.88853 -515.48328 0 73200 -515.48332 -515.48332 -1.4264235 -2.8344742 -0.7470269 -0.69776927 -515.48332 0 73300 -515.48333 -515.48333 -0.013928127 -0.011161878 -0.020729411 -0.0098930933 -515.48333 0 73400 -515.48333 -515.48333 -1.9948691e-05 -0.00041082672 0.00061229026 -0.00026130962 -515.48333 0 Loop time of 0.378921 on 1 procs for 241 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 = -515.483283843 -515.483326758 -515.483326758 Force two-norm initial, final = 0.118377 1.71477e-06 Force max component initial, final = 0.0945263 4.82778e-07 Final line search alpha, max atom move = 1 4.82778e-07 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33354 | 0.33354 | 0.33354 | 0.0 | 88.02 Neigh | 0.0057194 | 0.0057194 | 0.0057194 | 0.0 | 1.51 Comm | 0.007453 | 0.007453 | 0.007453 | 0.0 | 1.97 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.07 Other | | 0.03192 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 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 : 73400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73400 -515.47243 -515.47243 74.225143 43.276326 62.980276 116.41883 -515.47243 0 73500 -515.47247 -515.47247 0.083917433 -0.12058019 0.36686829 0.0054641978 -515.47247 0 73600 -515.47247 -515.47247 0.11727828 0.17240055 -0.053292243 0.23272654 -515.47247 0 73700 -515.47247 -515.47247 0.081095244 0.091835332 0.15796416 -0.0065137628 -515.47247 0 73800 -515.47247 -515.47247 -0.0031771666 0.00099694825 -0.0065471059 -0.0039813423 -515.47247 0 73817 -515.47247 -515.47247 -0.00036503214 -0.001023379 0.003050604 -0.0031223214 -515.47247 0 Loop time of 0.643747 on 1 procs for 417 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 = -515.47243357 -515.472473843 -515.472473843 Force two-norm initial, final = 0.115019 1.18709e-05 Force max component initial, final = 0.0917939 4.23783e-06 Final line search alpha, max atom move = 1 4.23783e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57449 | 0.57449 | 0.57449 | 0.0 | 89.24 Neigh | 0.010141 | 0.010141 | 0.010141 | 0.0 | 1.58 Comm | 0.014156 | 0.014156 | 0.014156 | 0.0 | 2.20 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.07 Other | | 0.04441 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 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 : 73817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73817 -515.46196 -515.46196 72.120703 43.945367 59.979593 112.43715 -515.46196 0 73900 -515.462 -515.462 -0.31714925 -0.63991817 -0.49167097 0.1801414 -515.462 0 74000 -515.462 -515.462 -0.40094502 -0.088984599 -0.087768211 -1.0260823 -515.462 0 74100 -515.462 -515.462 -0.011131328 0.0046775444 -0.023577712 -0.014493817 -515.462 0 74200 -515.462 -515.462 0.0015229122 0.00110204 0.0012361783 0.0022305184 -515.462 0 74300 -515.462 -515.462 -4.1918375e-06 -2.4932192e-06 -2.2297375e-06 -7.8525559e-06 -515.462 0 74374 -515.462 -515.462 1.9112459e-07 1.9517591e-07 1.8003557e-07 1.9816228e-07 -515.462 0 Loop time of 0.897013 on 1 procs for 557 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 = -515.461963391 -515.462001001 -515.462001001 Force two-norm initial, final = 0.111279 2.61703e-10 Force max component initial, final = 0.0886576 1.56255e-10 Final line search alpha, max atom move = 1 1.56255e-10 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79529 | 0.79529 | 0.79529 | 0.0 | 88.66 Neigh | 0.019804 | 0.019804 | 0.019804 | 0.0 | 2.21 Comm | 0.01701 | 0.01701 | 0.01701 | 0.0 | 1.90 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.07 Other | | 0.06421 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 Neighbor list builds = 20 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 : 74374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74374 -515.45192 -515.45192 68.684367 42.929705 56.825802 106.29759 -515.45192 0 74400 -515.45195 -515.45195 10.962617 5.0880939 17.098299 10.701459 -515.45195 0 74500 -515.45195 -515.45195 0.12192632 0.16698374 0.13387233 0.064922885 -515.45195 0 74600 -515.45195 -515.45195 0.0038363885 0.0034537563 0.0025146127 0.0055407965 -515.45195 0 74700 -515.45195 -515.45195 2.1364018e-05 5.113346e-05 4.06398e-05 -2.7681207e-05 -515.45195 0 74800 -515.45195 -515.45195 -6.5112566e-08 -1.6449492e-07 -6.5266844e-08 3.4424069e-08 -515.45195 0 74896 -515.45195 -515.45195 1.3219449e-08 1.231207e-08 -4.2441921e-09 3.1590469e-08 -515.45195 0 Loop time of 0.952956 on 1 procs for 522 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 = -515.451920346 -515.451954614 -515.451954614 Force two-norm initial, final = 0.105655 3.04136e-11 Force max component initial, final = 0.0838194 2.49106e-11 Final line search alpha, max atom move = 1 2.49106e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81937 | 0.81937 | 0.81937 | 0.0 | 85.98 Neigh | 0.0066035 | 0.0066035 | 0.0066035 | 0.0 | 0.69 Comm | 0.040041 | 0.040041 | 0.040041 | 0.0 | 4.20 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.06 Other | | 0.08621 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 Neighbor list builds = 14 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 : 74896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74896 -515.44235 -515.44235 63.888233 39.700608 53.722523 98.241567 -515.44235 0 74900 -515.44237 -515.44237 -58.008919 -78.533251 -107.18846 11.694952 -515.44237 0 75000 -515.44238 -515.44238 0.038923478 -0.086735209 0.21943889 -0.015933248 -515.44238 0 75100 -515.44238 -515.44238 0.0053857863 -0.11171349 0.034372255 0.093498598 -515.44238 0 75200 -515.44238 -515.44238 -0.035558959 0.17278399 -0.13166568 -0.14779518 -515.44238 0 75300 -515.44238 -515.44238 8.2413987e-05 -0.001208773 -0.0002485469 0.0017045618 -515.44238 0 75400 -515.44238 -515.44238 8.4262296e-06 3.0382213e-05 -1.9451641e-05 1.4348117e-05 -515.44238 0 75500 -515.44238 -515.44238 9.1536479e-09 6.7438402e-09 3.5390409e-09 1.7178062e-08 -515.44238 0 75502 -515.44238 -515.44238 1.0223944e-07 1.8803079e-07 3.8625947e-09 1.1482493e-07 -515.44238 0 Loop time of 0.645224 on 1 procs for 606 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 = -515.442352944 -515.442383028 -515.442383028 Force two-norm initial, final = 0.0981512 1.74064e-10 Force max component initial, final = 0.0774695 1.48276e-10 Final line search alpha, max atom move = 1 1.48276e-10 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56415 | 0.56415 | 0.56415 | 0.0 | 87.44 Neigh | 0.0057845 | 0.0057845 | 0.0057845 | 0.0 | 0.90 Comm | 0.018015 | 0.018015 | 0.018015 | 0.0 | 2.79 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.10 Other | | 0.05651 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 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 : 75502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75502 -515.43332 -515.43332 58.630697 35.810078 50.640789 89.441222 -515.43332 0 75600 -515.43334 -515.43334 0.020057915 0.18775767 -0.0068097769 -0.12077415 -515.43334 0 75700 -515.43334 -515.43334 -0.047482983 0.1498362 -0.24981769 -0.042467457 -515.43334 0 75800 -515.43334 -515.43334 -0.011829603 -0.039323019 -0.007436002 0.011270212 -515.43334 0 75900 -515.43334 -515.43334 -7.2503447e-06 0.00029760692 0.0006699174 -0.00098927535 -515.43334 0 75903 -515.43334 -515.43334 0.0035584371 0.0097383321 -0.0014792939 0.0024162732 -515.43334 0 Loop time of 0.455857 on 1 procs for 401 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 = -515.433316099 -515.433341956 -515.433341956 Force two-norm initial, final = 0.0899913 8.04075e-06 Force max component initial, final = 0.0705321 7.67964e-06 Final line search alpha, max atom move = 1 7.67964e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39791 | 0.39791 | 0.39791 | 0.0 | 87.29 Neigh | 0.0036612 | 0.0036612 | 0.0036612 | 0.0 | 0.80 Comm | 0.012696 | 0.012696 | 0.012696 | 0.0 | 2.79 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.09 Other | | 0.04111 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20298 ave 20298 max 20298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20298 Ave neighs/atom = 174.983 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 : 75903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75903 -515.42487 -515.42487 52.625435 30.403339 47.432045 80.04092 -515.42487 0 76000 -515.42489 -515.42489 -0.10749462 0.54888286 -0.67649594 -0.19487078 -515.42489 0 76100 -515.42489 -515.42489 -0.0045899735 0.0072062261 -0.027617868 0.0066417215 -515.42489 0 76200 -515.42489 -515.42489 -0.0096849735 -0.017236085 -0.00070307317 -0.011115763 -515.42489 0 76300 -515.42489 -515.42489 2.5166341e-06 0.00018381422 -7.6554738e-05 -9.9709585e-05 -515.42489 0 76400 -515.42489 -515.42489 1.0473798e-08 4.3567843e-08 3.1866485e-08 -4.4012933e-08 -515.42489 0 76447 -515.42489 -515.42489 1.1500332e-08 1.066633e-08 1.3065787e-08 1.0768878e-08 -515.42489 0 Loop time of 0.618484 on 1 procs for 544 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 = -515.424865023 -515.424886749 -515.424886749 Force two-norm initial, final = 0.081047 2.929e-11 Force max component initial, final = 0.063121 1.0304e-11 Final line search alpha, max atom move = 1 1.0304e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53801 | 0.53801 | 0.53801 | 0.0 | 86.99 Neigh | 0.0068076 | 0.0068076 | 0.0068076 | 0.0 | 1.10 Comm | 0.017685 | 0.017685 | 0.017685 | 0.0 | 2.86 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.09 Other | | 0.05529 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20290 ave 20290 max 20290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20290 Ave neighs/atom = 174.914 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 : 76447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76447 -515.41705 -515.41705 45.756618 23.329094 43.986936 69.953823 -515.41705 0 76500 -515.41707 -515.41707 0.19652746 0.15054522 0.014103107 0.42493405 -515.41707 0 76600 -515.41707 -515.41707 1.0067241 1.3809404 -0.013226393 1.6524584 -515.41707 0 76700 -515.41707 -515.41707 0.10732274 -0.060459241 0.1638164 0.21861105 -515.41707 0 76800 -515.41707 -515.41707 -0.0012794535 -0.01067934 -0.34766416 0.35450514 -515.41707 0 76900 -515.41707 -515.41707 0.00077156073 -0.0014261538 -0.0054361143 0.0091769503 -515.41707 0 76925 -515.41707 -515.41707 -0.00016726923 -0.0035553661 -0.0035328846 0.006586443 -515.41707 0 Loop time of 0.522997 on 1 procs for 478 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 = -515.417048869 -515.417066643 -515.417066643 Force two-norm initial, final = 0.0712813 1.28818e-05 Force max component initial, final = 0.0551676 5.19432e-06 Final line search alpha, max atom move = 1 5.19432e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45492 | 0.45492 | 0.45492 | 0.0 | 86.98 Neigh | 0.0067635 | 0.0067635 | 0.0067635 | 0.0 | 1.29 Comm | 0.014595 | 0.014595 | 0.014595 | 0.0 | 2.79 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.11 Other | | 0.04605 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20282 ave 20282 max 20282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20282 Ave neighs/atom = 174.845 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 : 76925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76925 -515.40991 -515.40991 38.99229 16.842564 40.035904 60.098401 -515.40991 0 77000 -515.40993 -515.40993 -4.8777667 -4.3821168 -4.9660897 -5.2850937 -515.40993 0 77100 -515.40993 -515.40993 0.012837259 -0.034011825 0.080059079 -0.0075354782 -515.40993 0 77101 -515.40993 -515.40993 0.00033362815 0.0013265819 5.3474747e-05 -0.00037917217 -515.40993 0 Loop time of 0.295074 on 1 procs for 176 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 = -515.409913374 -515.409927765 -515.409927765 Force two-norm initial, final = 0.0617868 8.82247e-06 Force max component initial, final = 0.0473964 2.7057e-06 Final line search alpha, max atom move = 1 2.7057e-06 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24166 | 0.24166 | 0.24166 | 0.0 | 81.90 Neigh | 0.0029893 | 0.0029893 | 0.0029893 | 0.0 | 1.01 Comm | 0.018158 | 0.018158 | 0.018158 | 0.0 | 6.15 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.07 Other | | 0.03203 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20274 ave 20274 max 20274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20274 Ave neighs/atom = 174.776 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 : 77101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77101 -515.40349 -515.40349 34.18259 13.593869 36.059122 52.894779 -515.40349 0 77200 -515.4035 -515.4035 -0.84728357 -1.0529713 0.63395775 -2.1228371 -515.4035 0 77300 -515.4035 -515.4035 0.0095335608 0.0081456386 0.017101809 0.0033532345 -515.4035 0 77337 -515.4035 -515.4035 0.0077399141 0.0093822062 0.0045131924 0.0093243436 -515.4035 0 Loop time of 0.295581 on 1 procs for 236 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 = -515.40349218 -515.403504026 -515.403504026 Force two-norm initial, final = 0.054648 1.30947e-05 Force max component initial, final = 0.0417161 7.39947e-06 Final line search alpha, max atom move = 1 7.39947e-06 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26181 | 0.26181 | 0.26181 | 0.0 | 88.57 Neigh | 0.0026252 | 0.0026252 | 0.0026252 | 0.0 | 0.89 Comm | 0.0075037 | 0.0075037 | 0.0075037 | 0.0 | 2.54 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.01 Modify | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.08 Other | | 0.02336 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20274 ave 20274 max 20274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20274 Ave neighs/atom = 174.776 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 : 77337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77337 -515.39781 -515.39781 29.559154 10.695313 32.098787 45.883361 -515.39781 0 77400 -515.39782 -515.39782 0.057477929 0.21250847 0.13041661 -0.1704913 -515.39782 0 77500 -515.39782 -515.39782 0.079555153 0.1992681 -0.20080652 0.24020387 -515.39782 0 77600 -515.39782 -515.39782 0.23471585 -0.10211592 0.50870354 0.29755993 -515.39782 0 77645 -515.39782 -515.39782 -0.091826153 -0.2356788 -0.12588683 0.08608717 -515.39782 0 Loop time of 0.326563 on 1 procs for 308 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 = -515.397810931 -515.397820488 -515.397820488 Force two-norm initial, final = 0.047722 0.00023105 Force max component initial, final = 0.036187 0.000185876 Final line search alpha, max atom move = 1 0.000185876 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2867 | 0.2867 | 0.2867 | 0.0 | 87.79 Neigh | 0.002105 | 0.002105 | 0.002105 | 0.0 | 0.64 Comm | 0.0090256 | 0.0090256 | 0.0090256 | 0.0 | 2.76 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.10 Other | | 0.02835 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20266 ave 20266 max 20266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20266 Ave neighs/atom = 174.707 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 : 77645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77645 -515.39289 -515.39289 24.806969 7.5808192 28.010314 38.829774 -515.39289 0 77700 -515.3929 -515.3929 -0.12297782 -0.12025056 0.2527412 -0.50142409 -515.3929 0 77800 -515.3929 -515.3929 -0.17794019 -0.058531145 -0.011755985 -0.46353344 -515.3929 0 77900 -515.3929 -515.3929 -0.09102157 -0.046339293 -0.053317533 -0.17340789 -515.3929 0 78000 -515.3929 -515.3929 -0.095345059 -0.095789831 -0.087951 -0.10229435 -515.3929 0 78032 -515.3929 -515.3929 -0.00020220948 -0.0025486574 0.00011898679 0.0018230422 -515.3929 0 Loop time of 0.418063 on 1 procs for 387 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 = -515.392894319 -515.392901911 -515.392901911 Force two-norm initial, final = 0.0407413 3.40515e-06 Force max component initial, final = 0.0306245 2.01011e-06 Final line search alpha, max atom move = 1 2.01011e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36659 | 0.36659 | 0.36659 | 0.0 | 87.69 Neigh | 0.0021517 | 0.0021517 | 0.0021517 | 0.0 | 0.51 Comm | 0.011759 | 0.011759 | 0.011759 | 0.0 | 2.81 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.09 Other | | 0.03704 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20122 ave 20122 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20122 Ave neighs/atom = 173.466 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 : 78032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78032 -515.38877 -515.38877 20.081173 4.9225048 23.874333 31.44668 -515.38877 0 78100 -515.38877 -515.38877 -0.084473288 -1.3983172 0.18835206 0.95654524 -515.38877 0 78200 -515.38877 -515.38877 0.031878188 -0.064660273 0.11658457 0.043710267 -515.38877 0 78300 -515.38877 -515.38877 3.4246752e-05 0.00062467382 -0.00089760771 0.00037567414 -515.38877 0 78400 -515.38877 -515.38877 1.4253003e-07 1.4119756e-07 5.3329869e-08 2.3306266e-07 -515.38877 0 78417 -515.38877 -515.38877 2.8799319e-07 -3.5736192e-06 1.027848e-06 3.4097507e-06 -515.38877 0 Loop time of 0.420996 on 1 procs for 385 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 = -515.38876692 -515.388772737 -515.388772737 Force two-norm initial, final = 0.0336619 4.02393e-09 Force max component initial, final = 0.0248018 2.81852e-09 Final line search alpha, max atom move = 1 2.81852e-09 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36858 | 0.36858 | 0.36858 | 0.0 | 87.55 Neigh | 0.0024641 | 0.0024641 | 0.0024641 | 0.0 | 0.59 Comm | 0.011729 | 0.011729 | 0.011729 | 0.0 | 2.79 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.10 Other | | 0.03773 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 78417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78417 -515.38545 -515.38545 15.193296 2.0674947 19.481439 24.030954 -515.38545 0 78500 -515.38546 -515.38546 1.1298813 1.4970135 -0.32078398 2.2134144 -515.38546 0 78600 -515.38546 -515.38546 0.7612112 1.3653325 0.40502027 0.51328079 -515.38546 0 78700 -515.38546 -515.38546 0.014081396 0.0026852569 0.018812798 0.020746133 -515.38546 0 78800 -515.38546 -515.38546 -4.8451035e-06 -9.9952246e-05 0.00015792997 -7.2513032e-05 -515.38546 0 78900 -515.38546 -515.38546 -1.6425484e-07 4.5832814e-08 3.6672559e-07 -9.0532291e-07 -515.38546 0 78970 -515.38546 -515.38546 -2.8241069e-07 -3.9811143e-07 -1.860517e-07 -2.6306893e-07 -515.38546 0 Loop time of 0.637769 on 1 procs for 553 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 = -515.385452545 -515.385456917 -515.385456917 Force two-norm initial, final = 0.0265664 4.05837e-10 Force max component initial, final = 0.0189533 3.13993e-10 Final line search alpha, max atom move = 1 3.13993e-10 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56352 | 0.56352 | 0.56352 | 0.0 | 88.36 Neigh | 0.0023179 | 0.0023179 | 0.0023179 | 0.0 | 0.36 Comm | 0.016846 | 0.016846 | 0.016846 | 0.0 | 2.64 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.09 Other | | 0.05438 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 78970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78970 -515.38297 -515.38297 10.142504 -0.85968194 14.895712 16.391483 -515.38297 0 79000 -515.38298 -515.38298 0.053970686 0.78262959 0.32055959 -0.94127711 -515.38298 0 79100 -515.38298 -515.38298 -0.033838348 -0.037818388 -0.027494018 -0.036202636 -515.38298 0 79200 -515.38298 -515.38298 0.0002689961 0.0004860998 0.00016801684 0.00015287166 -515.38298 0 79300 -515.38298 -515.38298 -7.7394456e-08 1.4191967e-05 -2.8281285e-05 1.3857134e-05 -515.38298 0 79345 -515.38298 -515.38298 3.2670396e-07 2.8711093e-06 -5.6258493e-06 3.7348518e-06 -515.38298 0 Loop time of 0.410375 on 1 procs for 375 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 = -515.3829747 -515.382977908 -515.382977908 Force two-norm initial, final = 0.0195291 8.68727e-09 Force max component initial, final = 0.0129281 4.43716e-09 Final line search alpha, max atom move = 1 4.43716e-09 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35779 | 0.35779 | 0.35779 | 0.0 | 87.19 Neigh | 0.0037899 | 0.0037899 | 0.0037899 | 0.0 | 0.92 Comm | 0.011582 | 0.011582 | 0.011582 | 0.0 | 2.82 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.09 Other | | 0.03674 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 79345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79345 -515.38135 -515.38135 5.6558583 -2.5387245 9.8374661 9.6688335 -515.38135 0 79400 -515.38136 -515.38136 -0.033482926 -0.024258844 -0.11538858 0.039198645 -515.38136 0 79500 -515.38136 -515.38136 -0.0044274466 0.010764145 -0.019587732 -0.0044587531 -515.38136 0 79600 -515.38136 -515.38136 -0.00035970634 -0.0011355404 0.00083362033 -0.00077719897 -515.38136 0 79700 -515.38136 -515.38136 1.1203495e-05 1.1195864e-05 1.0750633e-05 1.1663989e-05 -515.38136 0 79748 -515.38136 -515.38136 5.5939611e-08 1.9065289e-06 1.205678e-06 -2.9443881e-06 -515.38136 0 Loop time of 0.469713 on 1 procs for 403 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 = -515.381352731 -515.381355253 -515.381355253 Force two-norm initial, final = 0.0134017 7.45656e-09 Force max component initial, final = 0.00775892 2.32228e-09 Final line search alpha, max atom move = 1 2.32228e-09 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40505 | 0.40505 | 0.40505 | 0.0 | 86.23 Neigh | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.18 Comm | 0.01216 | 0.01216 | 0.01216 | 0.0 | 2.59 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.09 Other | | 0.05116 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 79748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79748 -515.38059 -515.38059 2.9086277 -1.4900386 4.896581 5.3193405 -515.38059 0 79800 -515.38059 -515.38059 0.16089384 0.34654498 0.048322718 0.087813806 -515.38059 0 79900 -515.38059 -515.38059 -0.0050242445 0.097870271 -0.16659269 0.053649688 -515.38059 0 80000 -515.38059 -515.38059 0.00032637425 0.00038845321 0.00019875662 0.00039191291 -515.38059 0 80100 -515.38059 -515.38059 -2.1253909e-06 -1.5728199e-06 -2.3100704e-06 -2.4932823e-06 -515.38059 0 80135 -515.38059 -515.38059 6.3774979e-06 5.6487921e-06 4.461453e-06 9.0222488e-06 -515.38059 0 Loop time of 0.418467 on 1 procs for 387 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 = -515.380591393 -515.380593761 -515.380593761 Force two-norm initial, final = 0.00932003 9.30296e-09 Force max component initial, final = 0.00419543 7.11597e-09 Final line search alpha, max atom move = 1 7.11597e-09 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36628 | 0.36628 | 0.36628 | 0.0 | 87.53 Neigh | 0.002358 | 0.002358 | 0.002358 | 0.0 | 0.56 Comm | 0.011738 | 0.011738 | 0.011738 | 0.0 | 2.80 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.10 Other | | 0.03756 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 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 : 80135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80135 -515.38069 -515.38069 0.39159922 -0.27725605 0.27368074 1.178373 -515.38069 0 80200 -515.38069 -515.38069 -0.8194308 -1.2907189 0.46934958 -1.6369231 -515.38069 0 80300 -515.38069 -515.38069 -0.15346028 -0.59867619 0.14668451 -0.0083891738 -515.38069 0 80400 -515.38069 -515.38069 -0.074443503 -0.20431078 -0.16184213 0.14282239 -515.38069 0 80500 -515.38069 -515.38069 -0.00092892951 -0.010481994 -0.0083454601 0.016040666 -515.38069 0 80600 -515.38069 -515.38069 2.0610203e-06 4.131491e-06 4.3194361e-07 1.6196263e-06 -515.38069 0 80632 -515.38069 -515.38069 -6.6113751e-07 -5.3440803e-06 5.4011803e-06 -2.0405125e-06 -515.38069 0 Loop time of 0.568795 on 1 procs for 497 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 = -515.380691405 -515.380693704 -515.380693704 Force two-norm initial, final = 0.00725983 6.26194e-09 Force max component initial, final = 0.00306425 4.25998e-09 Final line search alpha, max atom move = 1 4.25998e-09 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50319 | 0.50319 | 0.50319 | 0.0 | 88.47 Neigh | 0.0013831 | 0.0013831 | 0.0013831 | 0.0 | 0.24 Comm | 0.015061 | 0.015061 | 0.015061 | 0.0 | 2.65 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.09 Other | | 0.04855 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 80632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80632 -515.38165 -515.38165 -2.0628823 1.0304486 -4.3737561 -2.8453395 -515.38165 0 80700 -515.38166 -515.38166 -0.038406316 -0.13148229 -0.16761201 0.18387535 -515.38166 0 80800 -515.38166 -515.38166 0.0026204778 -0.017943921 0.013132449 0.012672905 -515.38166 0 80900 -515.38166 -515.38166 0.0036615905 0.002223008 0.0031906315 0.005571132 -515.38166 0 81000 -515.38166 -515.38166 0.00010850244 -8.5794285e-05 0.0003230394 8.8262211e-05 -515.38166 0 81100 -515.38166 -515.38166 3.0472563e-09 -9.8163833e-09 6.7530293e-09 1.2205123e-08 -515.38166 0 81104 -515.38166 -515.38166 7.0217623e-08 1.4947158e-07 1.5634116e-07 -9.5159871e-08 -515.38166 0 Loop time of 0.487196 on 1 procs for 472 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 = -515.381654192 -515.381656507 -515.381656507 Force two-norm initial, final = 0.00840218 1.8984e-10 Force max component initial, final = 0.00344964 1.23308e-10 Final line search alpha, max atom move = 1 1.23308e-10 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43021 | 0.43021 | 0.43021 | 0.0 | 88.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013297 | 0.013297 | 0.013297 | 0.0 | 2.73 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.03 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.10 Other | | 0.04308 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81104 -515.38348 -515.38348 -4.8618346 1.9596087 -9.362143 -7.1829696 -515.38348 0 81200 -515.38348 -515.38348 -0.31450544 -0.67988163 0.10965432 -0.37328901 -515.38348 0 81300 -515.38348 -515.38348 0.3471225 0.081858514 0.60741073 0.35209826 -515.38348 0 81400 -515.38348 -515.38348 -0.29861689 -0.44465229 -0.1923289 -0.25886947 -515.38348 0 81500 -515.38348 -515.38348 -0.0044871815 -0.0022259109 -0.006194844 -0.0050407897 -515.38348 0 81516 -515.38348 -515.38348 0.0006480019 -0.0051512263 -0.0027890781 0.0098843101 -515.38348 0 Loop time of 0.450419 on 1 procs for 412 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 = -515.383480145 -515.383482603 -515.383482603 Force two-norm initial, final = 0.0121151 9.98287e-06 Force max component initial, final = 0.00738403 7.79586e-06 Final line search alpha, max atom move = 1 7.79586e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39546 | 0.39546 | 0.39546 | 0.0 | 87.80 Neigh | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.26 Comm | 0.012495 | 0.012495 | 0.012495 | 0.0 | 2.77 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.10 Other | | 0.04075 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 81516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81516 -515.38616 -515.38616 -9.7072877 -0.41263346 -14.375922 -14.333308 -515.38616 0 81600 -515.38616 -515.38616 0.94521126 2.2009963 0.69886196 -0.064224435 -515.38616 0 81700 -515.38616 -515.38616 -0.11480387 -0.10788106 -0.18602561 -0.050504946 -515.38616 0 81712 -515.38616 -515.38616 0.11976193 0.10780402 0.22322161 0.028260173 -515.38616 0 Loop time of 0.258189 on 1 procs for 196 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 = -515.386159489 -515.386162676 -515.386162676 Force two-norm initial, final = 0.0183115 0.000222682 Force max component initial, final = 0.0113384 0.000176056 Final line search alpha, max atom move = 1 0.000176056 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22893 | 0.22893 | 0.22893 | 0.0 | 88.67 Neigh | 0.0026648 | 0.0026648 | 0.0026648 | 0.0 | 1.03 Comm | 0.0062544 | 0.0062544 | 0.0062544 | 0.0 | 2.42 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.09 Other | | 0.02005 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 81712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81712 -515.38967 -515.38967 -14.556943 -3.2121083 -18.649552 -21.80917 -515.38967 0 81800 -515.38967 -515.38967 -0.57012184 -0.25043119 -0.83761842 -0.62231592 -515.38967 0 81900 -515.38967 -515.38967 -0.065652052 -0.17672027 0.0048402324 -0.025076123 -515.38967 0 82000 -515.38967 -515.38967 -0.013591128 -0.01609584 -0.0054190706 -0.019258473 -515.38967 0 82100 -515.38967 -515.38967 7.559762e-05 -0.0013959526 0.0017223862 -9.9640826e-05 -515.38967 0 82200 -515.38967 -515.38967 -1.2361057e-07 -2.3012623e-06 -5.7762879e-07 2.5080594e-06 -515.38967 0 82231 -515.38967 -515.38967 -2.4369168e-08 -1.7791344e-08 -1.60265e-10 -5.5155894e-08 -515.38967 0 Loop time of 0.548463 on 1 procs for 519 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 = -515.389669859 -515.389674159 -515.389674159 Force two-norm initial, final = 0.0250926 4.76532e-11 Force max component initial, final = 0.017201 4.35015e-11 Final line search alpha, max atom move = 1 4.35015e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48196 | 0.48196 | 0.48196 | 0.0 | 87.88 Neigh | 0.001672 | 0.001672 | 0.001672 | 0.0 | 0.30 Comm | 0.015379 | 0.015379 | 0.015379 | 0.0 | 2.80 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.10 Other | | 0.0488 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4392 ave 4392 max 4392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 82231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82231 -515.39399 -515.39399 -19.521642 -6.2021351 -23.243423 -29.119367 -515.39399 0 82300 -515.39399 -515.39399 0.34049277 0.95460652 -1.3466474 1.4135192 -515.39399 0 82400 -515.39399 -515.39399 -0.037412854 -0.1748926 -0.00037267122 0.063026711 -515.39399 0 82500 -515.39399 -515.39399 -0.039301181 -0.061848144 -0.004115003 -0.051940397 -515.39399 0 82600 -515.39399 -515.39399 0.00077634585 0.0026574106 0.00133091 -0.001659283 -515.39399 0 82700 -515.39399 -515.39399 5.1194498e-06 5.7380685e-06 3.6725357e-06 5.9477453e-06 -515.39399 0 82793 -515.39399 -515.39399 -5.8145123e-08 -4.6595381e-08 -6.7771044e-08 -6.0068944e-08 -515.39399 0 Loop time of 0.611075 on 1 procs for 562 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 = -515.393986294 -515.393991981 -515.393991981 Force two-norm initial, final = 0.0322257 8.04945e-11 Force max component initial, final = 0.0229664 5.34505e-11 Final line search alpha, max atom move = 1 5.34505e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53584 | 0.53584 | 0.53584 | 0.0 | 87.69 Neigh | 0.0027862 | 0.0027862 | 0.0027862 | 0.0 | 0.46 Comm | 0.017067 | 0.017067 | 0.017067 | 0.0 | 2.79 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.10 Other | | 0.05464 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4392 ave 4392 max 4392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 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 : 82793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82793 -515.39908 -515.39908 -24.250949 -9.099899 -27.40709 -36.245856 -515.39908 0 82800 -515.39909 -515.39909 -6.7093012 -13.769129 -0.43961506 -5.91916 -515.39909 0 82900 -515.39909 -515.39909 -0.16986433 -0.3585564 0.34200966 -0.49304626 -515.39909 0 83000 -515.39909 -515.39909 -0.0016834396 -0.011576664 0.0050338657 0.0014924799 -515.39909 0 83100 -515.39909 -515.39909 -0.00056010312 -0.0014211123 0.0006477518 -0.00090694882 -515.39909 0 83107 -515.39909 -515.39909 -0.00022647377 -0.0001637739 -0.0002475793 -0.00026806809 -515.39909 0 Loop time of 0.37459 on 1 procs for 314 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 = -515.399083396 -515.39909076 -515.39909076 Force two-norm initial, final = 0.0391915 3.72364e-07 Force max component initial, final = 0.0285867 2.11421e-07 Final line search alpha, max atom move = 1 2.11421e-07 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32336 | 0.32336 | 0.32336 | 0.0 | 86.32 Neigh | 0.002888 | 0.002888 | 0.002888 | 0.0 | 0.77 Comm | 0.010288 | 0.010288 | 0.010288 | 0.0 | 2.75 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.10 Other | | 0.03757 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4392 ave 4392 max 4392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 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 : 83107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83107 -515.40494 -515.40494 -28.83396 -11.978895 -31.324934 -43.198051 -515.40494 0 83200 -515.40494 -515.40494 -2.7988451 -3.1408817 -3.5078454 -1.7478083 -515.40494 0 83300 -515.40494 -515.40494 0.1857101 0.17620333 0.53418407 -0.15325709 -515.40494 0 83400 -515.40494 -515.40494 0.48452616 0.32577831 1.0148112 0.11298902 -515.40494 0 83500 -515.40494 -515.40494 -0.00045683075 -0.0048081773 -0.0063715054 0.0098091904 -515.40494 0 83600 -515.40494 -515.40494 -1.9017721e-07 -3.3152225e-08 3.0086781e-07 -8.382472e-07 -515.40494 0 83680 -515.40494 -515.40494 5.225576e-08 5.2237497e-08 3.8068952e-08 6.6460831e-08 -515.40494 0 Loop time of 0.626239 on 1 procs for 573 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 = -515.404935392 -515.404944698 -515.404944698 Force two-norm initial, final = 0.0460159 8.71737e-11 Force max component initial, final = 0.0340694 5.24159e-11 Final line search alpha, max atom move = 1 5.24159e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54826 | 0.54826 | 0.54826 | 0.0 | 87.55 Neigh | 0.0038631 | 0.0038631 | 0.0038631 | 0.0 | 0.62 Comm | 0.017576 | 0.017576 | 0.017576 | 0.0 | 2.81 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.10 Other | | 0.05582 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 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 : 83680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83680 -515.41152 -515.41152 -33.381685 -14.878117 -35.249803 -50.017137 -515.41152 0 83700 -515.41153 -515.41153 -6.1011261 -11.155079 2.3263017 -9.4746008 -515.41153 0 83800 -515.41153 -515.41153 -0.60310547 -0.78915156 0.63584851 -1.6560134 -515.41153 0 83900 -515.41153 -515.41153 0.11686147 0.088623461 -0.25592013 0.51788109 -515.41153 0 84000 -515.41153 -515.41153 0.1619341 0.2580563 0.22284379 0.0049022182 -515.41153 0 84100 -515.41153 -515.41153 -0.00025986878 -0.00031818618 -0.0007935335 0.00033211334 -515.41153 0 84176 -515.41153 -515.41153 1.4542418e-05 7.5168916e-06 9.9185168e-06 2.6191846e-05 -515.41153 0 Loop time of 0.529311 on 1 procs for 496 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 = -515.411516378 -515.411527883 -515.411527883 Force two-norm initial, final = 0.0528094 2.48284e-08 Force max component initial, final = 0.0394469 2.06565e-08 Final line search alpha, max atom move = 1 2.06565e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46416 | 0.46416 | 0.46416 | 0.0 | 87.69 Neigh | 0.0031531 | 0.0031531 | 0.0031531 | 0.0 | 0.60 Comm | 0.014719 | 0.014719 | 0.014719 | 0.0 | 2.78 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.10 Other | | 0.04666 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 84176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84176 -515.4188 -515.4188 -38.416585 -18.630861 -39.183415 -57.435479 -515.4188 0 84200 -515.41881 -515.41881 -1.8502884 -3.0130899 -2.851163 0.3133878 -515.41881 0 84300 -515.41881 -515.41881 -0.45009795 0.54427909 -0.80229908 -1.0922739 -515.41881 0 84400 -515.41881 -515.41881 -0.10471909 0.065071577 0.08936871 -0.46859756 -515.41881 0 84500 -515.41881 -515.41881 -0.0062863593 -0.016885381 0.011488411 -0.013462108 -515.41881 0 84541 -515.41881 -515.41881 -0.0023957872 -0.0014563577 -0.0032161504 -0.0025148534 -515.41881 0 Loop time of 0.422015 on 1 procs for 365 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 = -515.418799626 -515.418813682 -515.418813682 Force two-norm initial, final = 0.0601707 4.04305e-06 Force max component initial, final = 0.0452967 2.53639e-06 Final line search alpha, max atom move = 1 2.53639e-06 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36966 | 0.36966 | 0.36966 | 0.0 | 87.59 Neigh | 0.001689 | 0.001689 | 0.001689 | 0.0 | 0.40 Comm | 0.011878 | 0.011878 | 0.011878 | 0.0 | 2.81 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.10 Other | | 0.03828 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20286 ave 20286 max 20286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20286 Ave neighs/atom = 174.879 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 : 84541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84541 -515.42675 -515.42675 -45.400393 -25.662109 -43.031184 -67.507885 -515.42675 0 84600 -515.42676 -515.42676 3.8042587 8.3058968 4.6832012 -1.5763218 -515.42676 0 84700 -515.42676 -515.42676 -0.18632315 -0.25434647 -0.075954007 -0.22866899 -515.42676 0 84800 -515.42676 -515.42676 -1.1054823e-05 -0.011142409 0.017560061 -0.0064508156 -515.42676 0 84900 -515.42676 -515.42676 5.8370082e-06 -5.5525971e-05 0.00018774296 -0.00011470596 -515.42676 0 85000 -515.42676 -515.42676 -3.9786508e-08 -7.1234702e-07 5.9094334e-07 2.0441492e-09 -515.42676 0 85035 -515.42676 -515.42676 5.0871982e-09 -1.1258572e-08 -1.1592019e-08 3.8112185e-08 -515.42676 0 Loop time of 0.533895 on 1 procs for 494 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 = -515.426746606 -515.426764058 -515.426764058 Force two-norm initial, final = 0.0699453 3.9078e-11 Force max component initial, final = 0.0532393 3.00564e-11 Final line search alpha, max atom move = 1 3.00564e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4692 | 0.4692 | 0.4692 | 0.0 | 87.88 Neigh | 0.0025568 | 0.0025568 | 0.0025568 | 0.0 | 0.48 Comm | 0.014715 | 0.014715 | 0.014715 | 0.0 | 2.76 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.10 Other | | 0.04676 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20286 ave 20286 max 20286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20286 Ave neighs/atom = 174.879 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 : 85035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85035 -515.43531 -515.43531 -52.206412 -32.75477 -46.44698 -77.417485 -515.43531 0 85100 -515.43533 -515.43533 3.6634003 1.9083634 3.7020362 5.3798013 -515.43533 0 85200 -515.43533 -515.43533 -0.56740173 0.51053354 -1.7727918 -0.43994699 -515.43533 0 85300 -515.43533 -515.43533 -0.3412111 -0.21316394 -0.73370041 -0.076768946 -515.43533 0 85400 -515.43533 -515.43533 -0.27369803 -0.21728794 -0.30460083 -0.29920531 -515.43533 0 85500 -515.43533 -515.43533 -0.0084883267 -0.0071986921 -0.0089691634 -0.0092971248 -515.43533 0 85600 -515.43533 -515.43533 -9.2789533e-05 -0.00023987194 5.3910346e-05 -9.2407008e-05 -515.43533 0 85700 -515.43533 -515.43533 -5.9415229e-07 -1.1789919e-06 -3.8362077e-07 -2.1984423e-07 -515.43533 0 85742 -515.43533 -515.43533 6.5237869e-08 2.5472077e-08 9.6423889e-08 7.381764e-08 -515.43533 0 Loop time of 0.796658 on 1 procs for 707 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 = -515.435309916 -515.435331285 -515.435331285 Force two-norm initial, final = 0.0796666 9.84182e-11 Force max component initial, final = 0.0610529 7.60398e-11 Final line search alpha, max atom move = 1 7.60398e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6995 | 0.6995 | 0.6995 | 0.0 | 87.80 Neigh | 0.0038552 | 0.0038552 | 0.0038552 | 0.0 | 0.48 Comm | 0.021823 | 0.021823 | 0.021823 | 0.0 | 2.74 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.10 Other | | 0.07056 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20286 ave 20286 max 20286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20286 Ave neighs/atom = 174.879 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 : 85742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85742 -515.44444 -515.44444 -58.077924 -37.907258 -49.682774 -86.643739 -515.44444 0 85800 -515.44446 -515.44446 -0.62645936 -1.9751702 -0.089736263 0.18552834 -515.44446 0 85900 -515.44446 -515.44446 0.070546567 -0.32599451 0.44910483 0.088529387 -515.44446 0 86000 -515.44446 -515.44446 0.00037747147 0.016197086 0.004024944 -0.019089615 -515.44446 0 86100 -515.44446 -515.44446 -4.2069452e-07 -9.7203487e-05 8.8940451e-05 7.0009526e-06 -515.44446 0 86200 -515.44446 -515.44446 4.4062648e-07 4.1519639e-07 3.7356348e-07 5.3311958e-07 -515.44446 0 86300 -515.44446 -515.44446 -1.0352571e-09 -3.4446753e-08 1.6920033e-09 2.9648978e-08 -515.44446 0 86311 -515.44446 -515.44446 -9.7352948e-11 1.4414539e-09 -4.1688422e-09 2.4353295e-09 -515.44446 0 Loop time of 0.801622 on 1 procs for 569 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 = -515.444439129 -515.444464545 -515.444464545 Force two-norm initial, final = 0.088466 7.55994e-12 Force max component initial, final = 0.0683271 3.28745e-12 Final line search alpha, max atom move = 1 3.28745e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71066 | 0.71066 | 0.71066 | 0.0 | 88.65 Neigh | 0.0046043 | 0.0046043 | 0.0046043 | 0.0 | 0.57 Comm | 0.027208 | 0.027208 | 0.027208 | 0.0 | 3.39 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.08 Other | | 0.05838 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20286 ave 20286 max 20286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20286 Ave neighs/atom = 174.879 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 : 86311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86311 -515.45408 -515.45408 -63.243339 -41.728297 -52.826129 -95.175592 -515.45408 0 86400 -515.45411 -515.45411 3.8712213 5.4018323 8.8442215 -2.6323897 -515.45411 0 86500 -515.45411 -515.45411 -0.29677838 0.069298659 -0.24524976 -0.71438403 -515.45411 0 86600 -515.45411 -515.45411 -0.032246428 -0.073296234 -0.080311344 0.056868294 -515.45411 0 86655 -515.45411 -515.45411 0.12433808 0.13483209 0.097514312 0.14066782 -515.45411 0 Loop time of 0.389828 on 1 procs for 344 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 = -515.454077825 -515.454107443 -515.454107443 Force two-norm initial, final = 0.0964589 0.000172894 Force max component initial, final = 0.0750532 0.000110926 Final line search alpha, max atom move = 1 0.000110926 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33976 | 0.33976 | 0.33976 | 0.0 | 87.16 Neigh | 0.0029299 | 0.0029299 | 0.0029299 | 0.0 | 0.75 Comm | 0.011279 | 0.011279 | 0.011279 | 0.0 | 2.89 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.10 Other | | 0.03539 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4392 ave 4392 max 4392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20286 ave 20286 max 20286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20286 Ave neighs/atom = 174.879 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 : 86655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86655 -515.46417 -515.46417 -66.755081 -43.19486 -55.774182 -101.2962 -515.46417 0 86700 -515.46421 -515.46421 1.6799123 -0.076733858 -0.75146869 5.8679393 -515.46421 0 86800 -515.46421 -515.46421 0.27623208 0.13439061 0.41320198 0.28110367 -515.46421 0 86900 -515.46421 -515.46421 0.039596993 0.050680108 0.22041132 -0.15230045 -515.46421 0 87000 -515.46421 -515.46421 0.01839664 0.0091617968 0.1282437 -0.082215577 -515.46421 0 87100 -515.46421 -515.46421 -0.00034521709 -0.0013343111 -0.00051388082 0.00081254069 -515.46421 0 87200 -515.46421 -515.46421 -2.6963724e-07 -3.2626496e-07 8.0744142e-08 -5.6339089e-07 -515.46421 0 87225 -515.46421 -515.46421 -5.5808727e-08 -7.1718063e-08 -3.7667134e-08 -5.8040985e-08 -515.46421 0 Loop time of 0.617124 on 1 procs for 570 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 = -515.464172686 -515.464205863 -515.464205863 Force two-norm initial, final = 0.102162 9.12483e-11 Force max component initial, final = 0.0798772 5.65523e-11 Final line search alpha, max atom move = 1 5.65523e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5427 | 0.5427 | 0.5427 | 0.0 | 87.94 Neigh | 0.0016713 | 0.0016713 | 0.0016713 | 0.0 | 0.27 Comm | 0.016924 | 0.016924 | 0.016924 | 0.0 | 2.74 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.03 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.10 Other | | 0.05508 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4392 ave 4392 max 4392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20286 ave 20286 max 20286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20286 Ave neighs/atom = 174.879 Neighbor list builds = 4 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 : 87225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87225 -515.47468 -515.47468 -69.241469 -43.104053 -58.746679 -105.87368 -515.47468 0 87300 -515.47471 -515.47471 1.9535751 0.36732805 1.9754092 3.517988 -515.47471 0 87400 -515.47471 -515.47471 1.7185224 2.3525791 2.1693682 0.63362 -515.47471 0 87500 -515.47471 -515.47471 0.38331937 0.77612123 0.95003741 -0.57620055 -515.47471 0 87600 -515.47471 -515.47471 -0.0027303336 -0.037347403 -0.021389928 0.050546331 -515.47471 0 87615 -515.47471 -515.47471 -0.00030537548 -0.0034319661 -0.0033122645 0.0058281041 -515.47471 0 Loop time of 0.429215 on 1 procs for 390 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 = -515.474676763 -515.474712801 -515.474712801 Force two-norm initial, final = 0.106416 8.39694e-06 Force max component initial, final = 0.0834841 4.59554e-06 Final line search alpha, max atom move = 1 4.59554e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37221 | 0.37221 | 0.37221 | 0.0 | 86.72 Neigh | 0.0060191 | 0.0060191 | 0.0060191 | 0.0 | 1.40 Comm | 0.012109 | 0.012109 | 0.012109 | 0.0 | 2.82 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.10 Other | | 0.03835 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4392 ave 4392 max 4392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20278 ave 20278 max 20278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20278 Ave neighs/atom = 174.81 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 : 87615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87615 -515.48554 -515.48554 -71.117516 -42.262275 -61.645711 -109.44456 -515.48554 0 87700 -515.48558 -515.48558 -0.52937391 -0.41582218 -0.41914934 -0.75315022 -515.48558 0 87800 -515.48558 -515.48558 -0.27483986 -0.24656517 -0.28395776 -0.29399666 -515.48558 0 87900 -515.48558 -515.48558 -0.31561044 -0.1911622 -0.41978403 -0.3358851 -515.48558 0 88000 -515.48558 -515.48558 0.01036352 0.018419157 0.0074696665 0.0052017363 -515.48558 0 88100 -515.48558 -515.48558 0.00029840451 0.0007353111 -0.00035580758 0.00051571003 -515.48558 0 88200 -515.48558 -515.48558 7.4706269e-07 -2.9057884e-08 1.5431214e-06 7.2712453e-07 -515.48558 0 88300 -515.48558 -515.48558 8.0965939e-09 4.3505087e-08 3.488426e-08 -5.4099566e-08 -515.48558 0 88315 -515.48558 -515.48558 -1.9827435e-08 -3.5480909e-08 -2.7968881e-08 3.9674856e-09 -515.48558 0 Loop time of 0.762996 on 1 procs for 700 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 = -515.485542372 -515.485580923 -515.485580923 Force two-norm initial, final = 0.109805 3.84655e-11 Force max component initial, final = 0.0862969 2.79761e-11 Final line search alpha, max atom move = 1 2.79761e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6675 | 0.6675 | 0.6675 | 0.0 | 87.48 Neigh | 0.0045822 | 0.0045822 | 0.0045822 | 0.0 | 0.60 Comm | 0.021953 | 0.021953 | 0.021953 | 0.0 | 2.88 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.09 Other | | 0.0681 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4392 ave 4392 max 4392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 88315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88315 -515.49672 -515.49672 -72.839071 -41.247736 -64.549774 -112.7197 -515.49672 0 88400 -515.49676 -515.49676 -2.2213817 -3.525136 -0.21798873 -2.9210205 -515.49676 0 88500 -515.49676 -515.49676 0.22877029 0.26948574 0.09870154 0.3181236 -515.49676 0 88600 -515.49676 -515.49676 0.0021521425 0.012021887 0.010368138 -0.015933597 -515.49676 0 88700 -515.49676 -515.49676 -9.4274359e-07 4.6403459e-05 0.0002611001 -0.00031033179 -515.49676 0 88726 -515.49676 -515.49676 -0.00049291446 -0.00049004976 -0.00047780674 -0.00051088689 -515.49676 0 Loop time of 0.432777 on 1 procs for 411 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 = -515.496720702 -515.496761862 -515.496761862 Force two-norm initial, final = 0.113002 6.7792e-07 Force max component initial, final = 0.0888764 4.02814e-07 Final line search alpha, max atom move = 1 4.02814e-07 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37935 | 0.37935 | 0.37935 | 0.0 | 87.66 Neigh | 0.0024939 | 0.0024939 | 0.0024939 | 0.0 | 0.58 Comm | 0.011974 | 0.011974 | 0.011974 | 0.0 | 2.77 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.11 Other | | 0.03841 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4392 ave 4392 max 4392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 88726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88726 -515.50816 -515.50816 -74.387508 -39.945082 -67.456556 -115.76089 -515.50816 0 88800 -515.50821 -515.50821 -2.7315701 -2.8948147 -2.7188274 -2.5810683 -515.50821 0 88900 -515.50821 -515.50821 0.031101938 -0.27939766 0.0064045688 0.3662989 -515.50821 0 89000 -515.50821 -515.50821 0.12098368 -0.25946303 0.20702424 0.41538984 -515.50821 0 89100 -515.50821 -515.50821 0.16279934 0.085095712 0.17170206 0.23160023 -515.50821 0 89200 -515.50821 -515.50821 2.1531948e-06 -7.3098671e-06 2.9298722e-05 -1.552927e-05 -515.50821 0 89300 -515.50821 -515.50821 9.8491319e-06 -5.054341e-06 2.6836483e-05 7.765254e-06 -515.50821 0 89400 -515.50821 -515.50821 1.8922965e-07 1.3278479e-07 1.1669629e-07 3.1820787e-07 -515.50821 0 89408 -515.50821 -515.50821 -3.1078349e-08 -3.5991067e-08 -1.7746972e-08 -3.9497006e-08 -515.50821 0 Loop time of 0.867856 on 1 procs for 682 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 = -515.508164705 -515.508208571 -515.508208571 Force two-norm initial, final = 0.116027 4.62851e-11 Force max component initial, final = 0.0912711 3.11408e-11 Final line search alpha, max atom move = 1 3.11408e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75265 | 0.75265 | 0.75265 | 0.0 | 86.73 Neigh | 0.0057588 | 0.0057588 | 0.0057588 | 0.0 | 0.66 Comm | 0.029262 | 0.029262 | 0.029262 | 0.0 | 3.37 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.08 Other | | 0.07935 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 89408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89408 -515.51983 -515.51983 -74.788679 -36.18411 -70.160167 -118.02176 -515.51983 0 89500 -515.51987 -515.51987 1.6807889 -1.974568 6.7657053 0.25122953 -515.51987 0 89600 -515.51987 -515.51987 0.3590767 0.58601474 0.33071305 0.1605023 -515.51987 0 89700 -515.51987 -515.51987 0.13557533 0.046751549 0.20190828 0.15806617 -515.51987 0 89800 -515.51987 -515.51987 -0.0037521594 -0.054547223 0.062164371 -0.018873626 -515.51987 0 89900 -515.51987 -515.51987 -0.00022038176 0.00027655487 -0.00077902202 -0.00015867813 -515.51987 0 90000 -515.51987 -515.51987 -3.3544437e-07 -9.3447841e-07 4.7906767e-07 -5.5092238e-07 -515.51987 0 90100 -515.51987 -515.51987 3.1670813e-08 6.2425939e-08 3.5349107e-08 -2.7626088e-09 -515.51987 0 90108 -515.51987 -515.51987 -2.5974951e-08 -4.0402821e-08 -6.1839834e-08 2.4317802e-08 -515.51987 0 Loop time of 0.898823 on 1 procs for 700 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 = -515.519825117 -515.519871371 -515.519871371 Force two-norm initial, final = 0.118 6.25914e-11 Force max component initial, final = 0.0930504 4.87541e-11 Final line search alpha, max atom move = 1 4.87541e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79261 | 0.79261 | 0.79261 | 0.0 | 88.18 Neigh | 0.0036891 | 0.0036891 | 0.0036891 | 0.0 | 0.41 Comm | 0.021693 | 0.021693 | 0.021693 | 0.0 | 2.41 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.08 Other | | 0.07994 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 90108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90108 -515.53165 -515.53165 -74.755744 -31.550619 -72.812932 -119.90368 -515.53165 0 90200 -515.5317 -515.5317 1.7342853 1.5173121 3.0941081 0.59143558 -515.5317 0 90300 -515.5317 -515.5317 0.16656095 0.19737798 0.43771968 -0.1354148 -515.5317 0 90400 -515.5317 -515.5317 0.03342977 -0.01648245 0.11298088 0.003790881 -515.5317 0 90500 -515.5317 -515.5317 -0.021610895 -0.0016774212 -0.014522575 -0.048632688 -515.5317 0 90600 -515.5317 -515.5317 -8.1088067e-05 -0.00014461389 -1.084952e-06 -9.7565362e-05 -515.5317 0 90700 -515.5317 -515.5317 -9.5101468e-08 -1.7136344e-08 -8.5766358e-08 -1.824017e-07 -515.5317 0 90716 -515.5317 -515.5317 -5.6700587e-09 8.8297643e-08 1.7198539e-08 -1.2250636e-07 -515.5317 0 Loop time of 0.728113 on 1 procs for 608 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 = -515.531648001 -515.531696554 -515.531696554 Force two-norm initial, final = 0.119662 1.20282e-10 Force max component initial, final = 0.0945309 9.65815e-11 Final line search alpha, max atom move = 1 9.65815e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63662 | 0.63662 | 0.63662 | 0.0 | 87.43 Neigh | 0.0038233 | 0.0038233 | 0.0038233 | 0.0 | 0.53 Comm | 0.018075 | 0.018075 | 0.018075 | 0.0 | 2.48 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.09 Other | | 0.06883 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 90716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90716 -515.54358 -515.54358 -73.533445 -24.863841 -75.469822 -120.26667 -515.54358 0 90800 -515.54363 -515.54363 -0.84918873 -5.3544722 -1.0486287 3.8555347 -515.54363 0 90900 -515.54363 -515.54363 -0.22250973 -1.2304598 0.55699627 0.0059343383 -515.54363 0 91000 -515.54363 -515.54363 0.26522343 0.088346715 0.47547371 0.23184987 -515.54363 0 91100 -515.54363 -515.54363 0.0033638632 0.013180373 -0.027986745 0.024897962 -515.54363 0 91200 -515.54363 -515.54363 1.8492258e-05 7.32663e-05 -8.4732457e-05 6.6942932e-05 -515.54363 0 91202 -515.54363 -515.54363 0.00023971864 -7.7821872e-05 9.7613645e-05 0.00069936415 -515.54363 0 Loop time of 0.597044 on 1 procs for 486 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 = -515.543584371 -515.543634318 -515.543634318 Force two-norm initial, final = 0.120128 6.38771e-07 Force max component initial, final = 0.0948138 5.51346e-07 Final line search alpha, max atom move = 1 5.51346e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52654 | 0.52654 | 0.52654 | 0.0 | 88.19 Neigh | 0.0013518 | 0.0013518 | 0.0013518 | 0.0 | 0.23 Comm | 0.022552 | 0.022552 | 0.022552 | 0.0 | 3.78 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.09 Other | | 0.04598 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 91202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91202 -515.55559 -515.55559 -71.345701 -16.564379 -77.981489 -119.49124 -515.55559 0 91300 -515.55564 -515.55564 1.4448563 0.75200112 1.7115094 1.8710584 -515.55564 0 91400 -515.55564 -515.55564 0.86511676 0.9676032 0.57289036 1.0548567 -515.55564 0 91500 -515.55564 -515.55564 -0.56029963 0.66891415 -1.1519623 -1.1978508 -515.55564 0 91600 -515.55564 -515.55564 -0.17780305 -0.1988724 -0.23802012 -0.096516639 -515.55564 0 91700 -515.55564 -515.55564 -0.027907994 -0.0056936726 -0.009255516 -0.068774795 -515.55564 0 91800 -515.55564 -515.55564 -0.010504829 0.011870281 -0.022552304 -0.020832466 -515.55564 0 91830 -515.55564 -515.55564 -0.013566871 -0.024897694 -0.030687562 0.014884645 -515.55564 0 Loop time of 0.792463 on 1 procs for 628 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 = -515.555592527 -515.555643053 -515.555643053 Force two-norm initial, final = 0.119848 3.76281e-05 Force max component initial, final = 0.0941993 2.41916e-05 Final line search alpha, max atom move = 1 2.41916e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67441 | 0.67441 | 0.67441 | 0.0 | 85.10 Neigh | 0.0064929 | 0.0064929 | 0.0064929 | 0.0 | 0.82 Comm | 0.020033 | 0.020033 | 0.020033 | 0.0 | 2.53 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.08 Other | | 0.09073 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 91830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91830 -515.56763 -515.56763 -68.082566 -6.7039831 -79.798727 -117.74499 -515.56763 0 91900 -515.56768 -515.56768 2.712462 0.16745663 6.6007693 1.36916 -515.56768 0 92000 -515.56768 -515.56768 0.69982114 0.88755048 1.2877116 -0.075798638 -515.56768 0 92100 -515.56768 -515.56768 0.068435101 0.12329798 0.084494025 -0.0024867066 -515.56768 0 92200 -515.56768 -515.56768 0.0010116888 0.0029053447 -0.00056686384 0.00069658551 -515.56768 0 92300 -515.56768 -515.56768 5.7863412e-06 -4.0178282e-06 -5.6794701e-06 2.7056322e-05 -515.56768 0 92354 -515.56768 -515.56768 6.2595122e-09 5.642092e-09 1.3996358e-08 -8.5991365e-10 -515.56768 0 Loop time of 0.655575 on 1 procs for 524 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 = -515.567628492 -515.56767894 -515.56767894 Force two-norm initial, final = 0.118922 6.77069e-11 Force max component initial, final = 0.0928197 1.39669e-11 Final line search alpha, max atom move = 1 1.39669e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57859 | 0.57859 | 0.57859 | 0.0 | 88.26 Neigh | 0.0016818 | 0.0016818 | 0.0016818 | 0.0 | 0.26 Comm | 0.01553 | 0.01553 | 0.01553 | 0.0 | 2.37 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.09 Other | | 0.05909 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4392 ave 4392 max 4392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 92354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92354 -515.57965 -515.57965 -64.567703 3.596328 -81.463153 -115.83628 -515.57965 0 92400 -515.5797 -515.5797 -3.4465953 -1.9623683 -6.6552493 -1.7221683 -515.5797 0 92500 -515.5797 -515.5797 0.9171425 1.0833721 0.22836368 1.4396918 -515.5797 0 92600 -515.5797 -515.5797 0.2813058 0.61070411 0.15565 0.077563281 -515.5797 0 92700 -515.5797 -515.5797 0.012347173 0.065279471 -0.00088775403 -0.027350199 -515.5797 0 92782 -515.5797 -515.5797 3.4026167e-05 -0.00012536728 -9.1928267e-05 0.00031937405 -515.5797 0 Loop time of 0.556164 on 1 procs for 428 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 = -515.579647168 -515.57969736 -515.57969736 Force two-norm initial, final = 0.118344 2.80727e-07 Force max component initial, final = 0.0913122 2.51757e-07 Final line search alpha, max atom move = 1 2.51757e-07 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47493 | 0.47493 | 0.47493 | 0.0 | 85.39 Neigh | 0.0048122 | 0.0048122 | 0.0048122 | 0.0 | 0.87 Comm | 0.019617 | 0.019617 | 0.019617 | 0.0 | 3.53 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.08 Other | | 0.05625 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4392 ave 4392 max 4392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 92782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92782 -515.59161 -515.59161 -60.93688 14.128506 -83.16214 -113.777 -515.59161 0 92800 -515.59165 -515.59165 -4.3471642 -3.9670873 8.176701 -17.251106 -515.59165 0 92900 -515.59166 -515.59166 0.17722565 -0.66896965 0.39224012 0.8084065 -515.59166 0 93000 -515.59166 -515.59166 -0.020619571 -0.038269464 -0.033476958 0.0098877083 -515.59166 0 93070 -515.59166 -515.59166 -0.00085730881 -0.0040026799 -0.0032521928 0.0046829463 -515.59166 0 Loop time of 0.363479 on 1 procs for 288 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 = -515.591606029 -515.591655901 -515.591655901 Force two-norm initial, final = 0.118276 8.08305e-06 Force max component initial, final = 0.0896864 3.69139e-06 Final line search alpha, max atom move = 1 3.69139e-06 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30488 | 0.30488 | 0.30488 | 0.0 | 83.88 Neigh | 0.0059631 | 0.0059631 | 0.0059631 | 0.0 | 1.64 Comm | 0.015147 | 0.015147 | 0.015147 | 0.0 | 4.17 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.09 Other | | 0.03707 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4392 ave 4392 max 4392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 93070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93070 -515.60346 -515.60346 -57.135166 24.904283 -84.832505 -111.47727 -515.60346 0 93100 -515.60351 -515.60351 -4.3222189 -6.2042364 -2.5829957 -4.1794246 -515.60351 0 93200 -515.60351 -515.60351 1.630081 0.53155407 2.4591644 1.8995246 -515.60351 0 93300 -515.60351 -515.60351 0.00037115229 0.060316135 -0.094203161 0.035000482 -515.60351 0 93374 -515.60351 -515.60351 0.0028658264 0.0097811067 0.011794584 -0.012978211 -515.60351 0 Loop time of 0.502502 on 1 procs for 304 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 = -515.603464758 -515.603514175 -515.603514175 Force two-norm initial, final = 0.118678 1.59638e-05 Force max component initial, final = 0.0878713 1.023e-05 Final line search alpha, max atom move = 1 1.023e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43094 | 0.43094 | 0.43094 | 0.0 | 85.76 Neigh | 0.013404 | 0.013404 | 0.013404 | 0.0 | 2.67 Comm | 0.020627 | 0.020627 | 0.020627 | 0.0 | 4.10 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.05 Other | | 0.0372 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4392 ave 4392 max 4392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 93374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93374 -515.61518 -515.61518 -52.821903 36.316461 -86.300656 -108.48151 -515.61518 0 93400 -515.61523 -515.61523 -6.6562106 -4.0961019 -4.3630295 -11.5095 -515.61523 0 93500 -515.61523 -515.61523 -2.6055003 -1.6677156 -0.47707834 -5.671707 -515.61523 0 93600 -515.61523 -515.61523 0.033779346 0.71180655 0.51256322 -1.1230317 -515.61523 0 93700 -515.61523 -515.61523 0.79304726 0.91793877 0.78596349 0.67523954 -515.61523 0 93800 -515.61523 -515.61523 -0.0062536046 -0.005994641 -0.0075308678 -0.0052353049 -515.61523 0 93827 -515.61523 -515.61523 -0.00059100561 -0.0013309506 0.0010269705 -0.0014690367 -515.61523 0 Loop time of 0.473862 on 1 procs for 453 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 = -515.615183904 -515.615232557 -515.615232557 Force two-norm initial, final = 0.119321 2.34992e-06 Force max component initial, final = 0.0855078 1.15793e-06 Final line search alpha, max atom move = 1 1.15793e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41242 | 0.41242 | 0.41242 | 0.0 | 87.03 Neigh | 0.0055771 | 0.0055771 | 0.0055771 | 0.0 | 1.18 Comm | 0.01329 | 0.01329 | 0.01329 | 0.0 | 2.80 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.10 Other | | 0.04202 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 93827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93827 -515.62672 -515.62672 -48.450745 47.870304 -87.859559 -105.36298 -515.62672 0 93900 -515.62677 -515.62677 -0.28497923 -1.8266678 0.31302834 0.65870175 -515.62677 0 94000 -515.62677 -515.62677 0.1430905 0.064265149 0.18327427 0.18173208 -515.62677 0 94100 -515.62677 -515.62677 -0.0041111071 -0.029924622 0.0069123729 0.010678928 -515.62677 0 94185 -515.62677 -515.62677 -4.7671627e-05 -0.00046226499 5.3434256e-05 0.00026581585 -515.62677 0 Loop time of 0.396898 on 1 procs for 358 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 = -515.626724873 -515.626772679 -515.626772679 Force two-norm initial, final = 0.120674 1.85269e-06 Force max component initial, final = 0.0830478 3.73025e-07 Final line search alpha, max atom move = 1 3.73025e-07 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34865 | 0.34865 | 0.34865 | 0.0 | 87.84 Neigh | 0.0073459 | 0.0073459 | 0.0073459 | 0.0 | 1.85 Comm | 0.0102 | 0.0102 | 0.0102 | 0.0 | 2.57 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.09 Other | | 0.03028 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20270 ave 20270 max 20270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20270 Ave neighs/atom = 174.741 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 : 94185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94185 -515.63805 -515.63805 -43.813359 59.803789 -89.145234 -102.09863 -515.63805 0 94200 -515.6381 -515.6381 -3.0118835 -1.4895298 -2.0893057 -5.456815 -515.6381 0 94300 -515.6381 -515.6381 -0.02861829 -0.84145033 0.78958535 -0.033989889 -515.6381 0 94400 -515.6381 -515.6381 0.030772347 -0.10811724 0.14631038 0.054123905 -515.6381 0 94500 -515.6381 -515.6381 -0.024461676 -0.086488248 -0.005403653 0.018506872 -515.6381 0 94555 -515.6381 -515.6381 -0.0012229936 -0.0012612944 -0.0016468657 -0.00076082064 -515.6381 0 Loop time of 0.425324 on 1 procs for 370 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 = -515.638051154 -515.638097968 -515.638097968 Force two-norm initial, final = 0.122637 4.61735e-06 Force max component initial, final = 0.0804732 1.29805e-06 Final line search alpha, max atom move = 1 1.29805e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.367 | 0.367 | 0.367 | 0.0 | 86.29 Neigh | 0.0052989 | 0.0052989 | 0.0052989 | 0.0 | 1.25 Comm | 0.010858 | 0.010858 | 0.010858 | 0.0 | 2.55 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.09 Other | | 0.04171 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20278 ave 20278 max 20278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20278 Ave neighs/atom = 174.81 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 : 94555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94555 -515.64913 -515.64913 -38.737594 72.275889 -89.870721 -98.617949 -515.64913 0 94600 -515.64917 -515.64917 0.77076278 1.9895741 6.6314057 -6.3086915 -515.64917 0 94700 -515.64917 -515.64917 -0.85868879 -1.2287198 -1.3635527 0.016206144 -515.64917 0 94800 -515.64917 -515.64917 -0.60864567 -0.51270916 -0.59996222 -0.71326562 -515.64917 0 94900 -515.64917 -515.64917 -0.088685666 -0.052738616 -0.059842293 -0.15347609 -515.64917 0 95000 -515.64917 -515.64917 0.00028787071 0.00069758273 0.0005902493 -0.00042421991 -515.64917 0 95100 -515.64917 -515.64917 1.3910984e-06 5.4210817e-06 -2.7505405e-06 1.5027541e-06 -515.64917 0 95158 -515.64917 -515.64917 -1.6783507e-08 2.4841955e-08 8.7609045e-08 -1.6280152e-07 -515.64917 0 Loop time of 0.642052 on 1 procs for 603 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 = -515.649126151 -515.649171771 -515.649171771 Force two-norm initial, final = 0.125137 1.57782e-10 Force max component initial, final = 0.0777284 1.28317e-10 Final line search alpha, max atom move = 1 1.28317e-10 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56197 | 0.56197 | 0.56197 | 0.0 | 87.53 Neigh | 0.0076149 | 0.0076149 | 0.0076149 | 0.0 | 1.19 Comm | 0.016891 | 0.016891 | 0.016891 | 0.0 | 2.63 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.09 Other | | 0.05489 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20278 ave 20278 max 20278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20278 Ave neighs/atom = 174.81 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 : 95158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95158 -515.65991 -515.65991 -33.779378 84.460545 -90.666321 -95.132358 -515.65991 0 95200 -515.65996 -515.65996 2.0299723 -0.87953972 10.910047 -3.940591 -515.65996 0 95300 -515.65996 -515.65996 0.55084446 -0.29083369 0.28255332 1.6608137 -515.65996 0 95400 -515.65996 -515.65996 0.4422979 -0.48711591 0.99144872 0.8225609 -515.65996 0 95481 -515.65996 -515.65996 0.014561569 0.024327262 -0.0040665861 0.023424033 -515.65996 0 Loop time of 0.332559 on 1 procs for 323 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 = -515.659914073 -515.659958447 -515.659958447 Force two-norm initial, final = 0.128297 3.0133e-05 Force max component initial, final = 0.07498 1.91729e-05 Final line search alpha, max atom move = 1 1.91729e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29089 | 0.29089 | 0.29089 | 0.0 | 87.47 Neigh | 0.0031402 | 0.0031402 | 0.0031402 | 0.0 | 0.94 Comm | 0.0093265 | 0.0093265 | 0.0093265 | 0.0 | 2.80 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.02 Modify | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.09 Other | | 0.02882 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 95481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95481 -515.67038 -515.67038 -29.239206 95.823959 -91.563339 -91.978239 -515.67038 0 95500 -515.67042 -515.67042 -7.3571896 -16.095943 -0.82598828 -5.1496372 -515.67042 0 95600 -515.67042 -515.67042 -3.5825269 -4.3278601 -1.8467996 -4.5729211 -515.67042 0 95700 -515.67042 -515.67042 0.44367092 0.36911685 0.31683282 0.64506308 -515.67042 0 95800 -515.67042 -515.67042 -0.49137865 -0.35416307 -0.65988686 -0.46008601 -515.67042 0 95900 -515.67042 -515.67042 -0.00024354808 -0.00052814138 3.9407637e-05 -0.00024191051 -515.67042 0 96000 -515.67042 -515.67042 -3.5287314e-05 -4.6059769e-05 -2.3356093e-05 -3.6446079e-05 -515.67042 0 96089 -515.67042 -515.67042 -8.6402509e-10 1.8742003e-08 -2.1337299e-09 -1.9200348e-08 -515.67042 0 Loop time of 0.615483 on 1 procs for 608 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 = -515.67038035 -515.670423526 -515.670423526 Force two-norm initial, final = 0.131946 2.28512e-11 Force max component initial, final = 0.0755241 1.5133e-11 Final line search alpha, max atom move = 1 1.5133e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53556 | 0.53556 | 0.53556 | 0.0 | 87.01 Neigh | 0.0094049 | 0.0094049 | 0.0094049 | 0.0 | 1.53 Comm | 0.017118 | 0.017118 | 0.017118 | 0.0 | 2.78 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.10 Other | | 0.05268 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 96089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96089 -515.68049 -515.68049 -24.644629 106.87196 -92.065873 -88.739976 -515.68049 0 96100 -515.68053 -515.68053 -45.331718 -63.350867 -25.520273 -47.124015 -515.68053 0 96200 -515.68053 -515.68053 0.25158384 5.1117202 -1.3838205 -2.9731482 -515.68053 0 96300 -515.68053 -515.68053 -0.084680713 -0.32141657 -0.023348961 0.090723397 -515.68053 0 96400 -515.68053 -515.68053 0.16186814 0.19480675 0.1226108 0.16818688 -515.68053 0 96500 -515.68053 -515.68053 0.0011173101 -0.0029973071 -0.0020666998 0.008415937 -515.68053 0 96600 -515.68053 -515.68053 -2.02275e-05 -1.4055174e-05 -2.0461271e-05 -2.6166056e-05 -515.68053 0 96700 -515.68053 -515.68053 -1.6255216e-08 -9.5922889e-09 -2.0387834e-08 -1.8785526e-08 -515.68053 0 96704 -515.68053 -515.68053 -4.3594931e-09 -6.1876148e-09 2.585729e-09 -9.4765936e-09 -515.68053 0 Loop time of 0.717722 on 1 procs for 615 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 = -515.680491803 -515.680533577 -515.680533577 Force two-norm initial, final = 0.135751 1.45267e-11 Force max component initial, final = 0.0842307 7.46905e-12 Final line search alpha, max atom move = 1 7.46905e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60799 | 0.60799 | 0.60799 | 0.0 | 84.71 Neigh | 0.030607 | 0.030607 | 0.030607 | 0.0 | 4.26 Comm | 0.016983 | 0.016983 | 0.016983 | 0.0 | 2.37 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.08 Other | | 0.06142 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20118 ave 20118 max 20118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20118 Ave neighs/atom = 173.431 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 : 96704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96704 -515.69022 -515.69022 -19.911471 117.6619 -92.177949 -85.218369 -515.69022 0 96800 -515.69026 -515.69026 -0.37962035 -0.29740192 -0.44998165 -0.39147747 -515.69026 0 96900 -515.69026 -515.69026 -0.0053975143 0.0047476292 -0.006255496 -0.014684676 -515.69026 0 97000 -515.69026 -515.69026 -4.7107621e-05 -0.00023411286 0.00050558802 -0.00041279802 -515.69026 0 97100 -515.69026 -515.69026 -3.6083493e-08 -1.893187e-07 1.2180262e-08 6.8887955e-08 -515.69026 0 97200 -515.69026 -515.69026 -3.1432722e-08 -7.4135545e-08 2.6968615e-09 -2.2859483e-08 -515.69026 0 97207 -515.69026 -515.69026 9.0922798e-10 1.7300555e-09 -9.9879276e-10 1.9964212e-09 -515.69026 0 Loop time of 0.584125 on 1 procs for 503 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 = -515.69021871 -515.690258882 -515.690258882 Force two-norm initial, final = 0.139613 4.40925e-12 Force max component initial, final = 0.092734 1.57349e-12 Final line search alpha, max atom move = 1 1.57349e-12 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50473 | 0.50473 | 0.50473 | 0.0 | 86.41 Neigh | 0.010014 | 0.010014 | 0.010014 | 0.0 | 1.71 Comm | 0.014387 | 0.014387 | 0.014387 | 0.0 | 2.46 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.08 Other | | 0.0544 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 97207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97207 -515.69953 -515.69953 -15.649454 127.29704 -92.450036 -81.795367 -515.69953 0 97300 -515.69957 -515.69957 -0.063171677 0.026719383 -0.11194741 -0.10428701 -515.69957 0 97400 -515.69957 -515.69957 0.00024121731 0.0021131719 0.0006738674 -0.0020633874 -515.69957 0 97500 -515.69957 -515.69957 0.00029759746 0.00010486073 0.00046842041 0.00031951123 -515.69957 0 97600 -515.69957 -515.69957 -3.0789845e-08 -7.2256002e-08 -2.1984126e-08 1.8705937e-09 -515.69957 0 97641 -515.69957 -515.69957 -6.3921213e-09 -1.2402407e-08 -4.4551851e-09 -2.3187715e-09 -515.69957 0 Loop time of 0.458427 on 1 procs for 434 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 = -515.699532562 -515.699571102 -515.699571102 Force two-norm initial, final = 0.143385 2.30181e-11 Force max component initial, final = 0.100327 9.77415e-12 Final line search alpha, max atom move = 1 9.77415e-12 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4016 | 0.4016 | 0.4016 | 0.0 | 87.60 Neigh | 0.0092103 | 0.0092103 | 0.0092103 | 0.0 | 2.01 Comm | 0.011979 | 0.011979 | 0.011979 | 0.0 | 2.61 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.08 Other | | 0.03517 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4392 ave 4392 max 4392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 97641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97641 -515.70841 -515.70841 -11.976803 135.49316 -92.908253 -78.515313 -515.70841 0 97700 -515.70844 -515.70844 0.51763721 -0.81123655 4.8942214 -2.5300732 -515.70844 0 97800 -515.70844 -515.70844 -1.4799767 -1.4244337 -2.4433502 -0.57214631 -515.70844 0 97900 -515.70844 -515.70844 0.26759371 0.15519149 0.31806748 0.32952215 -515.70844 0 98000 -515.70844 -515.70844 -0.0318826 -0.21404325 0.18663393 -0.068238485 -515.70844 0 98100 -515.70844 -515.70844 -0.00058058146 0.0023196233 -0.0048413256 0.0007799579 -515.70844 0 98122 -515.70844 -515.70844 -0.0003550186 0.003398232 -0.0030530672 -0.0014102206 -515.70844 0 Loop time of 0.597674 on 1 procs for 481 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 = -515.708405032 -515.708441933 -515.708441933 Force two-norm initial, final = 0.146793 4.03974e-06 Force max component initial, final = 0.106786 2.67808e-06 Final line search alpha, max atom move = 1 2.67808e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51614 | 0.51614 | 0.51614 | 0.0 | 86.36 Neigh | 0.0092545 | 0.0092545 | 0.0092545 | 0.0 | 1.55 Comm | 0.014789 | 0.014789 | 0.014789 | 0.0 | 2.47 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.08 Other | | 0.05692 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 98122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98122 -515.71681 -515.71681 -9.0219981 141.95398 -93.585869 -75.434109 -515.71681 0 98200 -515.71684 -515.71684 -0.0021640919 0.17981429 -0.18058818 -0.0057183883 -515.71684 0 98271 -515.71684 -515.71684 0.004117632 -0.011084748 0.0086749763 0.014762668 -515.71684 0 Loop time of 0.210848 on 1 procs for 149 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.716807478 -515.716842739 -515.716842739 Force two-norm initial, final = 0.149571 2.95797e-05 Force max component initial, final = 0.111878 1.16351e-05 Final line search alpha, max atom move = 1 1.16351e-05 Iterations, force evaluations = 149 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17461 | 0.17461 | 0.17461 | 0.0 | 82.81 Neigh | 0.016529 | 0.016529 | 0.016529 | 0.0 | 7.84 Comm | 0.0050466 | 0.0050466 | 0.0050466 | 0.0 | 2.39 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.08 Other | | 0.01448 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20102 ave 20102 max 20102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20102 Ave neighs/atom = 173.293 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 : 98271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98271 -515.72471 -515.72471 -6.4429429 146.96371 -94.408108 -71.884433 -515.72471 0 98300 -515.72474 -515.72474 3.4314045 5.2050973 4.6352153 0.45390081 -515.72474 0 98400 -515.72474 -515.72474 -0.38513591 1.0767953 1.8159996 -4.0482027 -515.72474 0 98500 -515.72474 -515.72474 -0.41902176 -0.70733033 -0.70971631 0.15998135 -515.72474 0 98600 -515.72474 -515.72474 0.2606783 0.23619097 0.19436313 0.35148079 -515.72474 0 98700 -515.72474 -515.72474 0.0025883017 0.0060636297 -0.0020320309 0.0037333062 -515.72474 0 98767 -515.72474 -515.72474 -0.0035091075 -0.0017209751 -0.0026996661 -0.0061066813 -515.72474 0 Loop time of 0.562595 on 1 procs for 496 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 = -515.724710796 -515.724744303 -515.724744303 Force two-norm initial, final = 0.151554 5.78768e-06 Force max component initial, final = 0.115826 4.81295e-06 Final line search alpha, max atom move = 1 4.81295e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49696 | 0.49696 | 0.49696 | 0.0 | 88.33 Neigh | 0.0075228 | 0.0075228 | 0.0075228 | 0.0 | 1.34 Comm | 0.0137 | 0.0137 | 0.0137 | 0.0 | 2.44 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.08 Other | | 0.04386 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 98767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98767 -515.73209 -515.73209 -4.1486414 150.58581 -95.369483 -67.662251 -515.73209 0 98800 -515.73212 -515.73212 0.17862383 -4.9366615 -0.83247655 6.3050095 -515.73212 0 98900 -515.73212 -515.73212 -0.31274681 -0.35012907 -0.21450072 -0.37361062 -515.73212 0 99000 -515.73212 -515.73212 -0.013412812 -0.017048089 -0.011180234 -0.012010113 -515.73212 0 99023 -515.73212 -515.73212 0.005420216 0.0032950437 0.0013003901 0.011665214 -515.73212 0 Loop time of 0.316933 on 1 procs for 256 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 = -515.732086509 -515.732118042 -515.732118042 Force two-norm initial, final = 0.152676 1.55228e-05 Force max component initial, final = 0.118681 9.19387e-06 Final line search alpha, max atom move = 1 9.19387e-06 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2772 | 0.2772 | 0.2772 | 0.0 | 87.46 Neigh | 0.0073972 | 0.0073972 | 0.0073972 | 0.0 | 2.33 Comm | 0.0080247 | 0.0080247 | 0.0080247 | 0.0 | 2.53 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.07 Other | | 0.02402 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 99023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99023 -515.73891 -515.73891 -2.138747 152.64685 -95.913992 -63.149103 -515.73891 0 99100 -515.73894 -515.73894 -0.10921272 -0.1392047 -0.10221426 -0.086219198 -515.73894 0 99200 -515.73894 -515.73894 -0.00010574046 -0.00038254112 0.00070695004 -0.0006416303 -515.73894 0 99300 -515.73894 -515.73894 0.00068971964 0.00033232328 0.00086956794 0.0008672677 -515.73894 0 99400 -515.73894 -515.73894 -6.4332228e-07 -1.5115868e-06 -4.1783258e-06 3.7599458e-06 -515.73894 0 99497 -515.73894 -515.73894 -2.6623721e-08 -1.7787496e-08 -2.9202168e-08 -3.2881497e-08 -515.73894 0 Loop time of 0.543268 on 1 procs for 474 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 = -515.738905817 -515.738935132 -515.738935132 Force two-norm initial, final = 0.1527 4.42079e-11 Force max component initial, final = 0.120305 2.59153e-11 Final line search alpha, max atom move = 1 2.59153e-11 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47156 | 0.47156 | 0.47156 | 0.0 | 86.80 Neigh | 0.0080185 | 0.0080185 | 0.0080185 | 0.0 | 1.48 Comm | 0.013296 | 0.013296 | 0.013296 | 0.0 | 2.45 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.08 Other | | 0.04986 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 99497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99497 -515.74514 -515.74514 -0.58818838 152.90138 -96.171877 -58.494065 -515.74514 0 99500 -515.74515 -515.74515 49.49641 50.527079 98.934938 -0.97278794 -515.74515 0 99600 -515.74517 -515.74517 -2.4423588 -5.2523699 -1.4576625 -0.61704394 -515.74517 0 99700 -515.74517 -515.74517 -0.42312808 -0.64438693 -0.0055910266 -0.61940628 -515.74517 0 99800 -515.74517 -515.74517 0.020265217 0.14900256 -0.048615702 -0.03959121 -515.74517 0 99831 -515.74517 -515.74517 -0.11352405 -0.080488501 -0.14633029 -0.11375337 -515.74517 0 Loop time of 0.380381 on 1 procs for 334 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 = -515.74514088 -515.745167763 -515.745167763 Force two-norm initial, final = 0.151538 0.000161195 Force max component initial, final = 0.120505 0.000115332 Final line search alpha, max atom move = 1 0.000115332 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32467 | 0.32467 | 0.32467 | 0.0 | 85.35 Neigh | 0.0091782 | 0.0091782 | 0.0091782 | 0.0 | 2.41 Comm | 0.017715 | 0.017715 | 0.017715 | 0.0 | 4.66 Output | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.02 Modify | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.08 Other | | 0.02844 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 99831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99831 -515.75076 -515.75076 -0.13691998 150.6208 -96.752614 -54.278946 -515.75076 0 99900 -515.75079 -515.75079 0.11376137 2.4027722 2.7671356 -4.8286237 -515.75079 0 100000 -515.75079 -515.75079 0.30289771 0.32300925 -0.11023651 0.6959204 -515.75079 0 100100 -515.75079 -515.75079 -0.0094037155 -0.06233697 0.055690278 -0.021564454 -515.75079 0 100200 -515.75079 -515.75079 0.0018672911 0.0019215017 0.0016772416 0.00200313 -515.75079 0 100300 -515.75079 -515.75079 1.4437782e-06 4.4183083e-06 3.9159674e-06 -4.0029409e-06 -515.75079 0 100400 -515.75079 -515.75079 -6.1404724e-08 1.8831333e-07 1.5678585e-08 -3.8820609e-07 -515.75079 0 100448 -515.75079 -515.75079 8.371513e-09 -7.065631e-09 2.1083036e-08 1.1097134e-08 -515.75079 0 Loop time of 0.685332 on 1 procs for 617 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 = -515.750762172 -515.750786632 -515.750786632 Force two-norm initial, final = 0.149105 2.24318e-11 Force max component initial, final = 0.118708 1.66169e-11 Final line search alpha, max atom move = 1 1.66169e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59903 | 0.59903 | 0.59903 | 0.0 | 87.41 Neigh | 0.0052512 | 0.0052512 | 0.0052512 | 0.0 | 0.77 Comm | 0.01706 | 0.01706 | 0.01706 | 0.0 | 2.49 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.09 Other | | 0.06329 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 100448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100448 -515.75574 -515.75574 -0.48034607 146.03504 -97.201465 -50.274618 -515.75574 0 100500 -515.75576 -515.75576 2.9245825 0.64582361 1.5655999 6.5623241 -515.75576 0 100600 -515.75576 -515.75576 -2.1606829 -0.83827643 -2.0962159 -3.5475565 -515.75576 0 100700 -515.75576 -515.75576 0.052590675 0.42245146 -0.10065152 -0.16402792 -515.75576 0 100800 -515.75576 -515.75576 -0.0013273169 0.0059117345 0.0018187323 -0.011712417 -515.75576 0 100900 -515.75576 -515.75576 0.00041183438 0.0048150729 -0.0009587567 -0.0026208131 -515.75576 0 100928 -515.75576 -515.75576 5.3153215e-07 -8.3776193e-05 6.2837556e-05 2.2533233e-05 -515.75576 0 Loop time of 0.599273 on 1 procs for 480 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 = -515.755737747 -515.755759763 -515.755759763 Force two-norm initial, final = 0.145291 3.40174e-07 Force max component initial, final = 0.115094 7.4394e-08 Final line search alpha, max atom move = 1 7.4394e-08 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52134 | 0.52134 | 0.52134 | 0.0 | 86.99 Neigh | 0.0040216 | 0.0040216 | 0.0040216 | 0.0 | 0.67 Comm | 0.014373 | 0.014373 | 0.014373 | 0.0 | 2.40 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.08 Other | | 0.05892 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 100928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100928 -515.76004 -515.76004 -0.18462197 142.27072 -97.621497 -45.203091 -515.76004 0 101000 -515.76005 -515.76005 0.66892425 3.465878 -1.9922804 0.53317513 -515.76005 0 101100 -515.76005 -515.76005 2.0682985 1.190512 2.8119186 2.2024649 -515.76005 0 101200 -515.76005 -515.76005 0.32939649 0.34135782 0.17900651 0.46782514 -515.76005 0 101300 -515.76005 -515.76005 -0.036542855 -0.017054959 -0.039144352 -0.053429253 -515.76005 0 101400 -515.76005 -515.76005 -0.00013465637 -0.0012934615 0.00063492981 0.00025456256 -515.76005 0 101500 -515.76005 -515.76005 -0.00022140581 -0.00014411649 -0.00033516986 -0.00018493108 -515.76005 0 101584 -515.76005 -515.76005 -3.2907087e-06 4.9307963e-06 -2.3118852e-06 -1.2491037e-05 -515.76005 0 Loop time of 0.743474 on 1 procs for 656 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 = -515.760035222 -515.760054569 -515.760054569 Force two-norm initial, final = 0.141823 1.0839e-08 Force max component initial, final = 0.112127 9.84467e-09 Final line search alpha, max atom move = 1 9.84467e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6398 | 0.6398 | 0.6398 | 0.0 | 86.06 Neigh | 0.002511 | 0.002511 | 0.002511 | 0.0 | 0.34 Comm | 0.026396 | 0.026396 | 0.026396 | 0.0 | 3.55 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.08 Other | | 0.07405 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 101584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101584 -515.76363 -515.76363 0.26338208 138.29936 -97.924206 -39.585005 -515.76363 0 101600 -515.76364 -515.76364 -8.0828856 -7.7598291 -8.420348 -8.0684798 -515.76364 0 101700 -515.76364 -515.76364 -0.72557112 0.12685031 -1.3011723 -1.0023914 -515.76364 0 101800 -515.76364 -515.76364 0.23620713 0.078879075 0.32952494 0.30021737 -515.76364 0 101900 -515.76364 -515.76364 -0.022687324 0.094242986 -0.035403454 -0.1269015 -515.76364 0 102000 -515.76364 -515.76364 0.018962677 0.018125873 0.019309809 0.019452348 -515.76364 0 102100 -515.76364 -515.76364 -1.3396389e-05 -1.4130457e-05 -1.4297652e-05 -1.1761058e-05 -515.76364 0 102193 -515.76364 -515.76364 -4.420906e-08 -3.7886806e-08 -5.0248193e-08 -4.449218e-08 -515.76364 0 Loop time of 0.686784 on 1 procs for 609 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 = -515.763626504 -515.763643157 -515.763643157 Force two-norm initial, final = 0.138185 9.38754e-11 Force max component initial, final = 0.108997 3.96038e-11 Final line search alpha, max atom move = 1 3.96038e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57658 | 0.57658 | 0.57658 | 0.0 | 83.95 Neigh | 0.0020962 | 0.0020962 | 0.0020962 | 0.0 | 0.31 Comm | 0.025632 | 0.025632 | 0.025632 | 0.0 | 3.73 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.08 Other | | 0.08179 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 102193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102193 -515.76647 -515.76647 3.1377723 135.25229 -98.160017 -27.678961 -515.76647 0 102200 -515.76649 -515.76649 -6.0315066 -3.5416442 -7.2559074 -7.2969683 -515.76649 0 102300 -515.76649 -515.76649 -0.27705949 -1.0881962 1.5019726 -1.2449548 -515.76649 0 102400 -515.76649 -515.76649 -0.49561494 -0.10841433 -0.41949679 -0.95893369 -515.76649 0 102500 -515.76649 -515.76649 -0.33063405 -0.36884141 -0.35389602 -0.26916471 -515.76649 0 102600 -515.76649 -515.76649 -9.3872957e-05 -0.00064408809 -0.00059018357 0.00095265279 -515.76649 0 102673 -515.76649 -515.76649 1.0340266e-06 1.2022435e-05 -3.7808548e-06 -5.1395002e-06 -515.76649 0 Loop time of 0.491921 on 1 procs for 480 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 = -515.766473919 -515.766486981 -515.766486981 Force two-norm initial, final = 0.134284 1.13212e-08 Force max component initial, final = 0.106595 9.47457e-09 Final line search alpha, max atom move = 1 9.47457e-09 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43235 | 0.43235 | 0.43235 | 0.0 | 87.89 Neigh | 0.0011647 | 0.0011647 | 0.0011647 | 0.0 | 0.24 Comm | 0.013983 | 0.013983 | 0.013983 | 0.0 | 2.84 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.10 Other | | 0.04382 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 102673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102673 -515.76851 -515.76851 7.6528762 132.14681 -98.087831 -11.100355 -515.76851 0 102700 -515.76852 -515.76852 0.56342069 0.25380049 -1.7070617 3.1435233 -515.76852 0 102800 -515.76852 -515.76852 -0.016770967 -0.026771211 -0.00083578864 -0.0227059 -515.76852 0 102827 -515.76852 -515.76852 -0.001011412 0.00753798 -0.0089610962 -0.0016111199 -515.76852 0 Loop time of 0.138498 on 1 procs for 154 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 = -515.768507979 -515.768520029 -515.768520029 Force two-norm initial, final = 0.13072 2.41368e-05 Force max component initial, final = 0.104148 7.06286e-06 Final line search alpha, max atom move = 1 7.06286e-06 Iterations, force evaluations = 154 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12287 | 0.12287 | 0.12287 | 0.0 | 88.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038018 | 0.0038018 | 0.0038018 | 0.0 | 2.75 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.03 Modify | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.11 Other | | 0.01165 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 102827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102827 -515.76967 -515.76967 11.023192 126.61204 -97.967638 4.4251716 -515.76967 0 102900 -515.76968 -515.76968 -0.33109964 -1.6071132 -0.17726947 0.79108375 -515.76968 0 103000 -515.76968 -515.76968 -0.96292031 -0.13058105 -1.3635084 -1.3946714 -515.76968 0 103100 -515.76968 -515.76968 0.20732829 0.46010874 0.17065579 -0.0087796477 -515.76968 0 103200 -515.76968 -515.76968 0.0043080254 0.0043239872 0.0044393352 0.0041607539 -515.76968 0 103300 -515.76968 -515.76968 1.1497355e-06 3.0651122e-06 4.1682774e-07 -3.273337e-08 -515.76968 0 103385 -515.76968 -515.76968 -6.6876173e-09 -7.5971329e-08 1.0115554e-07 -4.5247063e-08 -515.76968 0 Loop time of 0.582992 on 1 procs for 558 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 = -515.769668066 -515.769682948 -515.769682948 Force two-norm initial, final = 0.127198 1.95106e-10 Force max component initial, final = 0.0997865 7.97282e-11 Final line search alpha, max atom move = 1 7.97282e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51761 | 0.51761 | 0.51761 | 0.0 | 88.79 Neigh | 0.0031657 | 0.0031657 | 0.0031657 | 0.0 | 0.54 Comm | 0.015035 | 0.015035 | 0.015035 | 0.0 | 2.58 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.09 Other | | 0.04652 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 103385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103385 -515.7699 -515.7699 11.058323 118.35683 -99.499016 14.317158 -515.7699 0 103400 -515.76992 -515.76992 -0.021586972 10.483159 -3.501395 -7.0465244 -515.76992 0 103500 -515.76992 -515.76992 -0.75512523 2.6534655 -1.7573604 -3.1614807 -515.76992 0 103600 -515.76992 -515.76992 0.39457953 -0.66062704 0.67921857 1.1651471 -515.76992 0 103700 -515.76992 -515.76992 0.14150062 0.51053966 -0.19385682 0.10781904 -515.76992 0 103751 -515.76992 -515.76992 0.0027443592 -0.010654059 -0.00034445988 0.019231596 -515.76992 0 Loop time of 0.415331 on 1 procs for 366 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 = -515.769902067 -515.769920167 -515.769920167 Force two-norm initial, final = 0.123708 3.45371e-05 Force max component initial, final = 0.093281 1.51571e-05 Final line search alpha, max atom move = 1 1.51571e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35621 | 0.35621 | 0.35621 | 0.0 | 85.77 Neigh | 0.0016479 | 0.0016479 | 0.0016479 | 0.0 | 0.40 Comm | 0.024955 | 0.024955 | 0.024955 | 0.0 | 6.01 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.09 Other | | 0.03206 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20078 ave 20078 max 20078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20078 Ave neighs/atom = 173.086 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 : 103751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103751 -515.76915 -515.76915 10.482555 109.19822 -101.07042 23.31986 -515.76915 0 103800 -515.76917 -515.76917 4.5384355 5.7130555 3.345478 4.5567731 -515.76917 0 103900 -515.76917 -515.76917 -0.74971316 1.1102751 -1.2609975 -2.0984171 -515.76917 0 104000 -515.76917 -515.76917 -0.61763126 -0.33878578 -0.98543659 -0.52867141 -515.76917 0 104100 -515.76917 -515.76917 -0.026664755 0.10719101 -0.16645514 -0.020730131 -515.76917 0 104200 -515.76917 -515.76917 0.0061564602 0.012949506 -0.0068476807 0.012367555 -515.76917 0 104300 -515.76917 -515.76917 0.00011153333 7.2060861e-05 0.00011751499 0.00014502415 -515.76917 0 104400 -515.76917 -515.76917 1.555581e-05 7.2167788e-06 2.2342944e-05 1.7107706e-05 -515.76917 0 104500 -515.76917 -515.76917 1.7899325e-08 -1.9498538e-08 6.0199264e-07 -5.2879613e-07 -515.76917 0 104524 -515.76917 -515.76917 4.105509e-09 -8.1586303e-09 1.1370915e-08 9.1042418e-09 -515.76917 0 Loop time of 0.849495 on 1 procs for 773 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 = -515.769152932 -515.769174937 -515.769174937 Force two-norm initial, final = 0.120481 2.54478e-11 Force max component initial, final = 0.0860634 8.96239e-12 Final line search alpha, max atom move = 1 8.96239e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75486 | 0.75486 | 0.75486 | 0.0 | 88.86 Neigh | 0.0033641 | 0.0033641 | 0.0033641 | 0.0 | 0.40 Comm | 0.021826 | 0.021826 | 0.021826 | 0.0 | 2.57 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.09 Other | | 0.06849 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 8 Dangerous builds = 4 All done Total wall time: 0:02:18 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (4.3111 2.48902 117.872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74813 4.97803 6.09682 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.90187, bins = 2 1 31 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) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -514.10444 -514.10444 3478.5074 -2764.0106 -2764.0106 15963.543 -514.10444 0 100 -515.22407 -515.22407 -180.71191 -135.5861 -24.129296 -382.42033 -515.22407 0 200 -515.22925 -515.22925 124.79605 72.694651 261.80123 39.892257 -515.22925 0 300 -515.66805 -515.66805 -334.72531 -75.901799 -38.014488 -890.25963 -515.66805 0 400 -515.97674 -515.97674 71.594623 150.2786 -9.8818546 74.387126 -515.97674 0 500 -516.04407 -516.04407 -90.559378 147.04406 -148.23791 -270.48428 -516.04407 0 600 -516.05745 -516.05745 552.35983 815.685 287.91196 553.48254 -516.05745 0 700 -516.06509 -516.06509 249.65416 201.90771 28.25165 518.80311 -516.06509 0 800 -516.06976 -516.06976 54.8527 197.45143 -116.37401 83.480685 -516.06976 0 900 -516.07182 -516.07182 -77.846387 -66.453061 27.095125 -194.18123 -516.07182 0 1000 -516.07351 -516.07351 74.957222 49.595121 76.519531 98.757013 -516.07351 0 1100 -516.07541 -516.07541 -169.17193 -183.85884 -64.455295 -259.20167 -516.07541 0 1200 -516.08027 -516.08027 34.162066 28.753849 -6.1598827 79.892233 -516.08027 0 1300 -516.081 -516.081 -17.526397 -15.739252 -32.291964 -4.5479753 -516.081 0 1400 -516.08113 -516.08113 -23.271366 -28.969881 -39.553479 -1.2907369 -516.08113 0 1500 -516.08119 -516.08119 -4.7068651 -15.956256 -3.1916696 5.0273302 -516.08119 0 1600 -516.08125 -516.08125 9.3181014 -8.4407117 41.174057 -4.7790413 -516.08125 0 1700 -516.08129 -516.08129 1.7591165 3.8423936 2.9357191 -1.5007631 -516.08129 0 1800 -516.08129 -516.08129 -0.44610123 -0.24973901 -0.729538 -0.35902669 -516.08129 0 1900 -516.08129 -516.08129 -1.4811215 -0.77125135 -2.3637809 -1.3083324 -516.08129 0 2000 -516.08129 -516.08129 -0.89482468 -1.278103 -0.94574503 -0.46062597 -516.08129 0 2100 -516.08129 -516.08129 -0.62924063 -0.88219398 0.21201444 -1.2175423 -516.08129 0 2200 -516.08129 -516.08129 1.4944644 1.2574331 1.1291009 2.0968592 -516.08129 0 2300 -516.08129 -516.08129 -0.59748949 -0.33691949 -0.58667884 -0.86887013 -516.08129 0 2400 -516.08129 -516.08129 -0.87192536 -1.1103231 -0.45671692 -1.0487361 -516.08129 0 2500 -516.08129 -516.08129 -0.38883479 -0.19400683 -0.59490199 -0.37759556 -516.08129 0 2600 -516.08129 -516.08129 0.069322644 0.049314753 0.082497889 0.07615529 -516.08129 0 2700 -516.08129 -516.08129 -0.0025279365 0.13865298 -0.11396757 -0.032269212 -516.08129 0 2775 -516.08129 -516.08129 -0.0069772197 0.0019516938 0.040134331 -0.063017684 -516.08129 0 Loop time of 4.16027 on 1 procs for 2775 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.104443284 -516.081294005 -516.081294005 Force two-norm initial, final = 14.4846 6.18204e-05 Force max component initial, final = 12.6022 4.97274e-05 Final line search alpha, max atom move = 1 4.97274e-05 Iterations, force evaluations = 2775 5546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0206 | 3.0206 | 3.0206 | 0.0 | 72.60 Neigh | 0.63628 | 0.63628 | 0.63628 | 0.0 | 15.29 Comm | 0.15188 | 0.15188 | 0.15188 | 0.0 | 3.65 Output | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.351 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19707 ave 19707 max 19707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19707 Ave neighs/atom = 169.888 Neighbor list builds = 1135 Dangerous builds = 662 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 : 2775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2775 -513.8896 -513.8896 4201.0143 2666.1911 -7081.2942 17018.146 -513.8896 0 2800 -515.07651 -515.07651 -579.7503 -1216.6519 97.472124 -620.07116 -515.07651 0 2900 -515.75551 -515.75551 1655.8955 2848.8294 3173.3626 -1054.5055 -515.75551 0 3000 -515.86662 -515.86662 32.175002 -423.74654 434.15727 86.114279 -515.86662 0 3100 -515.89233 -515.89233 37.859855 300.55118 117.17 -304.14162 -515.89233 0 3200 -515.90569 -515.90569 143.56824 711.35119 196.08638 -476.73284 -515.90569 0 3300 -515.92767 -515.92767 -152.79486 -142.85626 -254.78446 -60.743859 -515.92767 0 3400 -515.93187 -515.93187 -189.01711 131.94592 -273.54586 -425.4514 -515.93187 0 3500 -515.93258 -515.93258 18.248222 3.0579488 0.39729627 51.28942 -515.93258 0 3600 -515.9346 -515.9346 8.347103 7.4720294 -56.852955 74.422235 -515.9346 0 3700 -515.93554 -515.93554 1.593525 -0.35244989 4.642203 0.49082192 -515.93554 0 3800 -515.93557 -515.93557 11.322384 12.080196 18.304946 3.5820098 -515.93557 0 3900 -515.9356 -515.9356 7.3353098 13.089644 -1.9435414 10.859827 -515.9356 0 4000 -515.93562 -515.93562 0.27940876 -0.7668996 -0.10208807 1.707214 -515.93562 0 4100 -515.93562 -515.93562 -3.3301443 -1.8654455 -9.9497525 1.8247651 -515.93562 0 4200 -515.93562 -515.93562 -0.81274099 -0.93806549 -1.2835102 -0.21664732 -515.93562 0 4300 -515.93562 -515.93562 -2.5070987 -2.4368862 -1.7287313 -3.3556785 -515.93562 0 4400 -515.93563 -515.93563 -0.75386647 -0.39785242 -0.95307295 -0.91067404 -515.93563 0 4500 -515.93563 -515.93563 -0.0084294456 0.19950273 0.034658288 -0.25944936 -515.93563 0 4600 -515.93563 -515.93563 0.097356172 0.055071054 0.026177594 0.21081987 -515.93563 0 4700 -515.93563 -515.93563 -0.015534786 -0.013995473 -0.014323346 -0.018285541 -515.93563 0 4800 -515.93563 -515.93563 -0.00012713861 -0.00021824815 -0.00050546666 0.00034229898 -515.93563 0 4900 -515.93563 -515.93563 -0.00098381469 0.00098399875 -0.002566673 -0.0013687698 -515.93563 0 5000 -515.93563 -515.93563 -5.0089214e-07 -9.837043e-07 3.3287907e-06 -3.8477628e-06 -515.93563 0 5100 -515.93563 -515.93563 1.4495254e-06 1.2350202e-06 1.5177496e-06 1.5958064e-06 -515.93563 0 5133 -515.93563 -515.93563 5.0829279e-07 1.1836935e-06 -2.0970356e-07 5.508884e-07 -515.93563 0 Loop time of 3.22593 on 1 procs for 2358 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 = -513.889604771 -515.935625379 -515.935625379 Force two-norm initial, final = 16.0229 1.10573e-09 Force max component initial, final = 13.4241 9.32546e-10 Final line search alpha, max atom move = 1 9.32546e-10 Iterations, force evaluations = 2358 4711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3708 | 2.3708 | 2.3708 | 0.0 | 73.49 Neigh | 0.51203 | 0.51203 | 0.51203 | 0.0 | 15.87 Comm | 0.090281 | 0.090281 | 0.090281 | 0.0 | 2.80 Output | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2523 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 Neighbor list builds = 713 Dangerous builds = 425 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5133 -515.40968 -515.40968 1213.4947 -3241.0377 3182.6007 3698.9212 -515.40968 0 5200 -515.45865 -515.45865 -130.32039 -44.73367 -193.63143 -152.59607 -515.45865 0 5300 -515.45878 -515.45878 -10.435252 -4.4930976 -13.086565 -13.726094 -515.45878 0 5400 -515.45878 -515.45878 -1.3409858 -2.2810783 -0.27153956 -1.4703396 -515.45878 0 5500 -515.45879 -515.45879 0.25895983 0.092124864 0.16394424 0.52081039 -515.45879 0 5600 -515.45879 -515.45879 0.0058896679 0.0020386609 0.0086696108 0.0069607322 -515.45879 0 5700 -515.45879 -515.45879 5.177635e-05 2.7034072e-05 7.5359213e-05 5.2935765e-05 -515.45879 0 5800 -515.45879 -515.45879 1.9833602e-07 3.3058316e-07 2.7414183e-07 -9.7169212e-09 -515.45879 0 5884 -515.45879 -515.45879 -8.0439443e-08 -6.3984912e-08 -1.2035396e-07 -5.6979455e-08 -515.45879 0 Loop time of 0.924366 on 1 procs for 751 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 = -515.409682068 -515.458785165 -515.458785165 Force two-norm initial, final = 4.81326 1.1844e-10 Force max component initial, final = 2.91733 9.4877e-11 Final line search alpha, max atom move = 1 9.4877e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77936 | 0.77936 | 0.77936 | 0.0 | 84.31 Neigh | 0.037281 | 0.037281 | 0.037281 | 0.0 | 4.03 Comm | 0.031212 | 0.031212 | 0.031212 | 0.0 | 3.38 Output | 0.012408 | 0.012408 | 0.012408 | 0.0 | 1.34 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.07 Other | | 0.06343 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5884 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5884 -515.4584 -515.4584 10.48559 13.039561 -7.9849283 26.402137 -515.4584 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: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 5884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5884 -515.4584 -515.4584 10.48559 13.039561 -7.9849283 26.402137 -515.4584 0 5900 -515.4584 -515.4584 0.51825592 -0.42314945 0.23185543 1.7460618 -515.4584 0 6000 -515.4584 -515.4584 -0.38530787 -0.7646056 0.042740449 -0.43405844 -515.4584 0 6100 -515.4584 -515.4584 -0.10699849 -0.071785382 -0.15829256 -0.090917522 -515.4584 0 6200 -515.4584 -515.4584 -0.035733868 -0.056427917 0.0049235473 -0.055697233 -515.4584 0 6300 -515.4584 -515.4584 -5.4640538e-06 -1.2538137e-05 1.5969604e-05 -1.9823629e-05 -515.4584 0 6400 -515.4584 -515.4584 -8.1204533e-08 1.2529607e-07 -3.6474527e-07 -4.1644001e-09 -515.4584 0 6442 -515.4584 -515.4584 4.5977152e-08 6.8484999e-08 1.8209765e-08 5.1236692e-08 -515.4584 0 Loop time of 0.548528 on 1 procs for 558 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 = -515.458398819 -515.458399879 -515.458399879 Force two-norm initial, final = 0.0243101 7.244e-11 Force max component initial, final = 0.0208324 5.40375e-11 Final line search alpha, max atom move = 1 5.40375e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48487 | 0.48487 | 0.48487 | 0.0 | 88.40 Neigh | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.15 Comm | 0.014972 | 0.014972 | 0.014972 | 0.0 | 2.73 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.09 Other | | 0.04725 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6442 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6442 -515.45823 -515.45823 9.279672 12.477598 -9.2211766 24.582595 -515.45823 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: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 6442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6442 -515.45823 -515.45823 9.279672 12.477598 -9.2211766 24.582595 -515.45823 0 6500 -515.45823 -515.45823 1.5962991 1.9255568 1.49092 1.3724206 -515.45823 0 6600 -515.45823 -515.45823 -0.0041629007 -0.00084036172 4.6362088e-05 -0.011694702 -515.45823 0 6700 -515.45823 -515.45823 2.8048254e-05 -9.5905674e-05 -4.103607e-05 0.00022108651 -515.45823 0 6800 -515.45823 -515.45823 2.5585054e-08 1.4413466e-06 -1.7456463e-06 3.810549e-07 -515.45823 0 6900 -515.45823 -515.45823 6.3448199e-09 2.2420622e-08 -4.4806882e-08 4.142072e-08 -515.45823 0 6903 -515.45823 -515.45823 8.0877009e-10 -7.233201e-09 1.3243865e-09 8.3351247e-09 -515.45823 0 Loop time of 0.449686 on 1 procs for 461 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 = -515.458229733 -515.458230754 -515.458230754 Force two-norm initial, final = 0.0231914 1.33984e-11 Force max component initial, final = 0.0193968 6.57678e-12 Final line search alpha, max atom move = 1 6.57678e-12 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39682 | 0.39682 | 0.39682 | 0.0 | 88.24 Neigh | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.18 Comm | 0.012443 | 0.012443 | 0.012443 | 0.0 | 2.77 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.09 Other | | 0.0391 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6903 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6903 -515.45827 -515.45827 7.835852 11.540418 -10.454934 22.422072 -515.45827 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: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 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 : 6903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6903 -515.45827 -515.45827 7.835852 11.540418 -10.454934 22.422072 -515.45827 0 7000 -515.45828 -515.45828 -0.0094314567 -0.30059749 0.59638752 -0.32408439 -515.45828 0 7100 -515.45828 -515.45828 -0.04849933 0.12486251 -0.049497631 -0.22086287 -515.45828 0 7143 -515.45828 -515.45828 0.0029235794 -0.028146766 0.0066545661 0.030262938 -515.45828 0 Loop time of 0.248081 on 1 procs for 240 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 = -515.458274122 -515.45827513 -515.45827513 Force two-norm initial, final = 0.0218399 4.28776e-05 Force max component initial, final = 0.0176921 2.38789e-05 Final line search alpha, max atom move = 1 2.38789e-05 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21984 | 0.21984 | 0.21984 | 0.0 | 88.62 Neigh | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.33 Comm | 0.0065787 | 0.0065787 | 0.0065787 | 0.0 | 2.65 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.09 Other | | 0.02059 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20094 Ave neighs/atom = 173.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7143 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7143 -515.45823 -515.45823 -3.7395694 -5.6810029 5.3848356 -10.922541 -515.45823 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: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 7143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7143 -515.45823 -515.45823 -3.7395694 -5.6810029 5.3848356 -10.922541 -515.45823 0 7200 -515.45823 -515.45823 0.45282693 0.53329644 0.1364176 0.68876673 -515.45823 0 7300 -515.45823 -515.45823 0.012332948 0.011470119 0.0035859952 0.021942731 -515.45823 0 7400 -515.45823 -515.45823 -5.7817382e-05 0.0005784535 -0.0007006957 -5.1209945e-05 -515.45823 0 7500 -515.45823 -515.45823 4.8534141e-07 4.6140978e-05 -4.9311571e-05 4.6266169e-06 -515.45823 0 7562 -515.45823 -515.45823 -2.3972712e-09 -3.7030556e-08 7.5153782e-09 2.2323364e-08 -515.45823 0 Loop time of 0.470101 on 1 procs for 419 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 = -515.458226183 -515.458226433 -515.458226433 Force two-norm initial, final = 0.010761 6.80614e-11 Force max component initial, final = 0.00861846 2.92191e-11 Final line search alpha, max atom move = 1 2.92191e-11 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41017 | 0.41017 | 0.41017 | 0.0 | 87.25 Neigh | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 0.27 Comm | 0.011769 | 0.011769 | 0.011769 | 0.0 | 2.50 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.09 Other | | 0.04637 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7562 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7562 -515.45823 -515.45823 -4.1139287 -5.9013693 5.0693244 -11.509741 -515.45823 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: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 7562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7562 -515.45823 -515.45823 -4.1139287 -5.9013693 5.0693244 -11.509741 -515.45823 0 7600 -515.45823 -515.45823 -0.053358684 -0.40228602 0.066462886 0.17574708 -515.45823 0 7700 -515.45823 -515.45823 0.0038738385 -0.025539384 0.011497571 0.025663328 -515.45823 0 7721 -515.45823 -515.45823 0.0051389277 0.0076701251 0.0052565585 0.0024900995 -515.45823 0 Loop time of 0.199629 on 1 procs for 159 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 = -515.458230501 -515.458230754 -515.458230754 Force two-norm initial, final = 0.0111049 1.70801e-05 Force max component initial, final = 0.00908177 6.05212e-06 Final line search alpha, max atom move = 1 6.05212e-06 Iterations, force evaluations = 159 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18036 | 0.18036 | 0.18036 | 0.0 | 90.35 Neigh | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.41 Comm | 0.0043671 | 0.0043671 | 0.0043671 | 0.0 | 2.19 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.07 Other | | 0.01388 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7721 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7721 -515.45822 -515.45822 2.1020537 2.9820779 -2.4917685 5.8158517 -515.45822 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: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 7721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7721 -515.45822 -515.45822 2.1020537 2.9820779 -2.4917685 5.8158517 -515.45822 0 7800 -515.45822 -515.45822 -0.13811947 -0.092349898 -0.25480788 -0.067200633 -515.45822 0 7900 -515.45822 -515.45822 0.0015849922 0.0012421165 0.0017214433 0.0017914167 -515.45822 0 8000 -515.45822 -515.45822 -4.6460718e-05 -0.00010027979 0.00021953511 -0.00025863747 -515.45822 0 8020 -515.45822 -515.45822 4.8787652e-05 4.6572707e-05 5.1757287e-05 4.8032963e-05 -515.45822 0 Loop time of 0.390524 on 1 procs for 299 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 = -515.458221881 -515.458221944 -515.458221944 Force two-norm initial, final = 0.0055895 8.66486e-08 Force max component initial, final = 0.00458899 4.08392e-08 Final line search alpha, max atom move = 1 4.08392e-08 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32578 | 0.32578 | 0.32578 | 0.0 | 83.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095515 | 0.0095515 | 0.0095515 | 0.0 | 2.45 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.09 Other | | 0.05477 | | | 14.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8020 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8020 -515.45823 -515.45823 2.0116398 2.9233867 -2.574146 5.6856787 -515.45823 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: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 8020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8020 -515.45823 -515.45823 2.0116398 2.9233867 -2.574146 5.6856787 -515.45823 0 8100 -515.45823 -515.45823 -0.028680622 -0.019992527 -0.014130918 -0.051918423 -515.45823 0 8153 -515.45823 -515.45823 -0.0053755661 -0.007506486 0.0034878413 -0.012108054 -515.45823 0 Loop time of 0.143349 on 1 procs for 133 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 = -515.45822637 -515.458226433 -515.458226433 Force two-norm initial, final = 0.0055112 1.17228e-05 Force max component initial, final = 0.00448628 9.55385e-06 Final line search alpha, max atom move = 1 9.55385e-06 Iterations, force evaluations = 133 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12648 | 0.12648 | 0.12648 | 0.0 | 88.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038869 | 0.0038869 | 0.0038869 | 0.0 | 2.71 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.09 Other | | 0.01283 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8153 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8153 -515.45822 -515.45822 -1.0009175 -1.4628985 1.2999874 -2.8398414 -515.45822 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: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 8153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8153 -515.45822 -515.45822 -1.0009175 -1.4628985 1.2999874 -2.8398414 -515.45822 0 8200 -515.45822 -515.45822 -0.0029401311 -0.0074984883 0.021055867 -0.022377772 -515.45822 0 8225 -515.45822 -515.45822 -0.035315048 -0.012335362 -0.065764493 -0.02784529 -515.45822 0 Loop time of 0.069072 on 1 procs for 72 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 = -515.458222513 -515.458222529 -515.458222529 Force two-norm initial, final = 0.00275815 5.86728e-05 Force max component initial, final = 0.00224078 5.18914e-05 Final line search alpha, max atom move = 1 5.18914e-05 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06127 | 0.06127 | 0.06127 | 0.0 | 88.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018532 | 0.0018532 | 0.0018532 | 0.0 | 2.68 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.09 Other | | 0.005871 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8225 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8225 -515.45822 -515.45822 -1.0526523 -1.4811264 1.21147 -2.8883005 -515.45822 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: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 8225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8225 -515.45822 -515.45822 -1.0526523 -1.4811264 1.21147 -2.8883005 -515.45822 0 8300 -515.45822 -515.45822 0.0068773148 0.0077368498 0.013537373 -0.0006422782 -515.45822 0 8374 -515.45822 -515.45822 6.792751e-05 -3.9419791e-06 0.00015199533 5.5729179e-05 -515.45822 0 Loop time of 0.177723 on 1 procs for 149 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 = -515.458221928 -515.458221944 -515.458221944 Force two-norm initial, final = 0.00277018 4.19514e-07 Force max component initial, final = 0.00227901 1.19932e-07 Final line search alpha, max atom move = 1 1.19932e-07 Iterations, force evaluations = 149 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15805 | 0.15805 | 0.15805 | 0.0 | 88.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037284 | 0.0037284 | 0.0037284 | 0.0 | 2.10 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.07 Other | | 0.01581 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8374 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8374 -515.45822 -515.45822 -1.0382518 -1.4810644 1.2580697 -2.8917607 -515.45822 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: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 8374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8374 -515.45822 -515.45822 -1.0382518 -1.4810644 1.2580697 -2.8917607 -515.45822 0 8400 -515.45822 -515.45822 -0.00091874897 0.015077079 -0.014754878 -0.0030784478 -515.45822 0 8500 -515.45822 -515.45822 0.00056052068 -0.0015100391 0.0010648908 0.0021267103 -515.45822 0 8600 -515.45822 -515.45822 2.367734e-06 1.4781867e-06 2.785087e-06 2.8399281e-06 -515.45822 0 8679 -515.45822 -515.45822 2.0768751e-08 7.1241967e-09 2.8063883e-08 2.7118174e-08 -515.45822 0 Loop time of 0.34895 on 1 procs for 305 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 = -515.458224668 -515.458224684 -515.458224684 Force two-norm initial, final = 0.00278445 3.62067e-11 Force max component initial, final = 0.00228174 2.21438e-11 Final line search alpha, max atom move = 1 2.21438e-11 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.305 | 0.305 | 0.305 | 0.0 | 87.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084772 | 0.0084772 | 0.0084772 | 0.0 | 2.43 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.08 Other | | 0.03516 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8679 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8679 -515.45822 -515.45822 0.52169935 0.74208158 -0.62660467 1.4496211 -515.45822 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: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 8679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8679 -515.45822 -515.45822 0.52169935 0.74208158 -0.62660467 1.4496211 -515.45822 0 8700 -515.45822 -515.45822 -0.0028511676 -0.014785002 -0.049262425 0.055493924 -515.45822 0 8800 -515.45822 -515.45822 -5.7660795e-06 -0.00013781158 -9.579368e-05 0.00021630702 -515.45822 0 8900 -515.45822 -515.45822 5.3815563e-09 3.6491593e-08 -9.0140003e-08 6.9793079e-08 -515.45822 0 8915 -515.45822 -515.45822 4.7477162e-10 1.7897566e-08 -1.5060277e-08 -1.4129739e-09 -515.45822 0 Loop time of 0.241658 on 1 procs for 236 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 = -515.458222894 -515.458222898 -515.458222898 Force two-norm initial, final = 0.00139441 4.40144e-11 Force max component initial, final = 0.00114382 1.41221e-11 Final line search alpha, max atom move = 1 1.41221e-11 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21288 | 0.21288 | 0.21288 | 0.0 | 88.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066688 | 0.0066688 | 0.0066688 | 0.0 | 2.76 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.10 Other | | 0.02182 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8915 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8915 -515.45822 -515.45822 0.51629763 0.7387726 -0.63143564 1.4415559 -515.45822 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: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 8915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8915 -515.45822 -515.45822 0.51629763 0.7387726 -0.63143564 1.4415559 -515.45822 0 9000 -515.45822 -515.45822 0.0019052701 0.0053670994 -0.0015589032 0.0019076142 -515.45822 0 9100 -515.45822 -515.45822 7.6263774e-08 -8.7641836e-07 6.9451551e-07 4.1069417e-07 -515.45822 0 9200 -515.45822 -515.45822 3.5871101e-09 3.1756641e-09 -3.0622254e-08 3.820792e-08 -515.45822 0 9213 -515.45822 -515.45822 1.3336581e-08 3.490983e-08 1.5820397e-08 -1.0720484e-08 -515.45822 0 Loop time of 0.301111 on 1 procs for 298 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 = -515.45822194 -515.458221944 -515.458221944 Force two-norm initial, final = 0.00138958 3.46177e-11 Force max component initial, final = 0.00113746 2.75456e-11 Final line search alpha, max atom move = 1 2.75456e-11 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26616 | 0.26616 | 0.26616 | 0.0 | 88.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008142 | 0.008142 | 0.008142 | 0.0 | 2.70 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.09 Other | | 0.02647 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9213 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9213 -515.45822 -515.45822 0.51114174 0.73583661 -0.63626033 1.4338489 -515.45822 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: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 9213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9213 -515.45822 -515.45822 0.51114174 0.73583661 -0.63626033 1.4338489 -515.45822 0 9300 -515.45822 -515.45822 0.0027974794 0.0070584 -0.00019923581 0.0015332739 -515.45822 0 9400 -515.45822 -515.45822 9.1782046e-06 8.3469557e-06 1.0528703e-05 8.6589555e-06 -515.45822 0 9461 -515.45822 -515.45822 -1.1181423e-07 -2.7879841e-07 -1.2755225e-07 7.0907958e-08 -515.45822 0 Loop time of 0.256957 on 1 procs for 248 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 = -515.458221818 -515.458221822 -515.458221822 Force two-norm initial, final = 0.00138514 3.36487e-10 Force max component initial, final = 0.00113138 2.19986e-10 Final line search alpha, max atom move = 1 2.19986e-10 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22657 | 0.22657 | 0.22657 | 0.0 | 88.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071292 | 0.0071292 | 0.0071292 | 0.0 | 2.77 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.09 Other | | 0.02298 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9461 -515.45822 -515.45822 0.5058724 0.73272871 -0.64108285 1.4259713 -515.45822 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: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9461 -515.45822 -515.45822 0.5058724 0.73272871 -0.64108285 1.4259713 -515.45822 0 9500 -515.45822 -515.45822 0.0004358342 0.00025317571 0.0010713895 -1.7062623e-05 -515.45822 0 9522 -515.45822 -515.45822 0.0017362987 0.003059624 0.00016023443 0.0019890377 -515.45822 0 Loop time of 0.064131 on 1 procs for 61 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 = -515.458222525 -515.458222529 -515.458222529 Force two-norm initial, final = 0.00138056 7.55507e-06 Force max component initial, final = 0.00112516 2.4142e-06 Final line search alpha, max atom move = 1 2.4142e-06 Iterations, force evaluations = 61 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056558 | 0.056558 | 0.056558 | 0.0 | 88.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017674 | 0.0017674 | 0.0017674 | 0.0 | 2.76 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.09 Other | | 0.005728 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9522 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9522 -515.45822 -515.45822 -0.25059699 -0.36296651 0.32128816 -0.71011263 -515.45822 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: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 9522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9522 -515.45822 -515.45822 -0.25059699 -0.36296651 0.32128816 -0.71011263 -515.45822 0 9600 -515.45822 -515.45822 -0.00021696504 0.0012845606 -0.0010964368 -0.00083901889 -515.45822 0 9628 -515.45822 -515.45822 -4.6226163e-05 -3.6530417e-05 -0.00030195628 0.00019980821 -515.45822 0 Loop time of 0.116847 on 1 procs for 106 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 = -515.458222071 -515.458222072 -515.458222072 Force two-norm initial, final = 0.000687748 3.7481e-07 Force max component initial, final = 0.000560315 2.38259e-07 Final line search alpha, max atom move = 1 2.38259e-07 Iterations, force evaluations = 106 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10282 | 0.10282 | 0.10282 | 0.0 | 87.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031724 | 0.0031724 | 0.0031724 | 0.0 | 2.72 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.09 Other | | 0.01073 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9628 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9628 -515.45822 -515.45822 -0.25366737 -0.36679044 0.31962202 -0.7138337 -515.45822 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: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 9628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9628 -515.45822 -515.45822 -0.25366737 -0.36679044 0.31962202 -0.7138337 -515.45822 0 9700 -515.45822 -515.45822 -0.0018937679 -0.0030655297 -0.0021697359 -0.00044603806 -515.45822 0 9800 -515.45822 -515.45822 -2.154616e-05 -8.2221619e-05 -0.00011317784 0.00013076098 -515.45822 0 9856 -515.45822 -515.45822 -3.2365195e-09 1.1273523e-07 -5.3491847e-08 -6.895294e-08 -515.45822 0 Loop time of 0.228216 on 1 procs for 228 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 = -515.458221821 -515.458221822 -515.458221822 Force two-norm initial, final = 0.000690675 1.39792e-10 Force max component initial, final = 0.000563251 8.89538e-11 Final line search alpha, max atom move = 1 8.89538e-11 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20165 | 0.20165 | 0.20165 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062094 | 0.0062094 | 0.0062094 | 0.0 | 2.72 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.09 Other | | 0.02011 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9856 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9856 -515.45822 -515.45822 -0.25497331 -0.36758527 0.31871825 -0.71605292 -515.45822 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: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 9856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9856 -515.45822 -515.45822 -0.25497331 -0.36758527 0.31871825 -0.71605292 -515.45822 0 9900 -515.45822 -515.45822 -0.0084921174 -0.0034464021 -0.041640918 0.019610968 -515.45822 0 9961 -515.45822 -515.45822 0.00078449549 0.0012528841 0.00044533809 0.00065526425 -515.45822 0 Loop time of 0.0981219 on 1 procs for 105 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 = -515.458221778 -515.458221779 -515.458221779 Force two-norm initial, final = 0.000692087 1.18379e-06 Force max component initial, final = 0.000565002 9.88589e-07 Final line search alpha, max atom move = 1 9.88589e-07 Iterations, force evaluations = 105 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087061 | 0.087061 | 0.087061 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026419 | 0.0026419 | 0.0026419 | 0.0 | 2.69 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.09 Other | | 0.008309 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9961 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9961 -515.45822 -515.45822 -0.25546526 -0.36704951 0.31795746 -0.71730373 -515.45822 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: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 9961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9961 -515.45822 -515.45822 -0.25546526 -0.36704951 0.31795746 -0.71730373 -515.45822 0 10000 -515.45822 -515.45822 0.00098092765 -0.0079296858 0.0065832918 0.004289177 -515.45822 0 10100 -515.45822 -515.45822 5.2606633e-06 7.2127573e-05 -6.8808493e-05 1.246291e-05 -515.45822 0 10200 -515.45822 -515.45822 9.6010185e-07 1.2577982e-06 5.107752e-07 1.1117322e-06 -515.45822 0 10257 -515.45822 -515.45822 2.2988638e-09 1.3844151e-09 1.8551087e-09 3.6570677e-09 -515.45822 0 Loop time of 0.300697 on 1 procs for 296 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 = -515.458221943 -515.458221944 -515.458221944 Force two-norm initial, final = 0.000692457 8.12714e-12 Force max component initial, final = 0.000565989 2.88561e-12 Final line search alpha, max atom move = 1 2.88561e-12 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26573 | 0.26573 | 0.26573 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081787 | 0.0081787 | 0.0081787 | 0.0 | 2.72 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.09 Other | | 0.02646 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10257 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10257 -515.45822 -515.45822 0.12827746 0.18423878 -0.15860915 0.35920275 -515.45822 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: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 10257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10257 -515.45822 -515.45822 0.12827746 0.18423878 -0.15860915 0.35920275 -515.45822 0 10293 -515.45822 -515.45822 0.029751235 0.027749368 0.033041443 0.028462894 -515.45822 0 Loop time of 0.0433071 on 1 procs for 36 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 = -515.458221836 -515.458221836 -515.458221836 Force two-norm initial, final = 0.000346713 4.09167e-05 Force max component initial, final = 0.000283429 2.60714e-05 Final line search alpha, max atom move = 1 2.60714e-05 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03803 | 0.03803 | 0.03803 | 0.0 | 87.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011935 | 0.0011935 | 0.0011935 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.09 Other | | 0.004045 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10293 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10293 -515.45822 -515.45822 0.15770415 0.21180155 -0.12586894 0.38717984 -515.45822 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: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 10293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10293 -515.45822 -515.45822 0.15770415 0.21180155 -0.12586894 0.38717984 -515.45822 0 10300 -515.45822 -515.45822 -0.010226585 -0.030762687 0.047112914 -0.047029981 -515.45822 0 10400 -515.45822 -515.45822 -4.2750797e-06 -0.00010219208 0.00014769679 -5.8329946e-05 -515.45822 0 10500 -515.45822 -515.45822 1.7250645e-07 8.1045123e-08 3.3599084e-07 1.0048338e-07 -515.45822 0 10543 -515.45822 -515.45822 5.3841199e-09 1.0082566e-09 6.3833286e-09 8.7607745e-09 -515.45822 0 Loop time of 0.238164 on 1 procs for 250 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 = -515.458221779 -515.458221779 -515.458221779 Force two-norm initial, final = 0.000366371 1.07212e-11 Force max component initial, final = 0.000305504 6.91269e-12 Final line search alpha, max atom move = 1 6.91269e-12 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21079 | 0.21079 | 0.21079 | 0.0 | 88.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065112 | 0.0065112 | 0.0065112 | 0.0 | 2.73 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.10 Other | | 0.02057 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10543 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10543 -515.45822 -515.45822 0.12763782 0.18387872 -0.15921192 0.35824666 -515.45822 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: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 10543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10543 -515.45822 -515.45822 0.12763782 0.18387872 -0.15921192 0.35824666 -515.45822 0 10600 -515.45822 -515.45822 -0.017883903 -0.02138046 -0.013361416 -0.018909832 -515.45822 0 10700 -515.45822 -515.45822 -6.4557749e-07 -4.741861e-05 5.6876314e-05 -1.1394437e-05 -515.45822 0 10730 -515.45822 -515.45822 8.1475482e-09 -3.7170519e-10 1.3116431e-08 1.1697919e-08 -515.45822 0 Loop time of 0.173712 on 1 procs for 187 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 = -515.458221774 -515.458221774 -515.458221774 Force two-norm initial, final = 0.000346167 1.00927e-10 Force max component initial, final = 0.000282675 2.34906e-11 Final line search alpha, max atom move = 1 2.34906e-11 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15418 | 0.15418 | 0.15418 | 0.0 | 88.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047479 | 0.0047479 | 0.0047479 | 0.0 | 2.73 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.09 Other | | 0.0146 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10730 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10730 -515.45822 -515.45822 0.12731559 0.18369446 -0.15951381 0.35776612 -515.45822 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: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 10730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10730 -515.45822 -515.45822 0.12731559 0.18369446 -0.15951381 0.35776612 -515.45822 0 10800 -515.45822 -515.45822 0.00052411303 0.00074775273 0.00025027331 0.00057431306 -515.45822 0 10900 -515.45822 -515.45822 1.5481041e-09 -4.7265029e-08 -2.1723921e-08 7.3633262e-08 -515.45822 0 10928 -515.45822 -515.45822 -4.07964e-09 -2.8973713e-08 -5.0710088e-08 6.7444881e-08 -515.45822 0 Loop time of 0.187346 on 1 procs for 198 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 = -515.458221821 -515.458221822 -515.458221822 Force two-norm initial, final = 0.000345892 1.04289e-10 Force max component initial, final = 0.000282295 5.32174e-11 Final line search alpha, max atom move = 1 5.32174e-11 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1658 | 0.1658 | 0.1658 | 0.0 | 88.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050535 | 0.0050535 | 0.0050535 | 0.0 | 2.70 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.10 Other | | 0.01628 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10928 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10928 -515.45822 -515.45822 -0.063618438 -0.091823291 0.079793718 -0.17882574 -515.45822 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: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 10928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10928 -515.45822 -515.45822 -0.063618438 -0.091823291 0.079793718 -0.17882574 -515.45822 0 10941 -515.45822 -515.45822 0.0092766725 0.013898208 0.026928279 -0.01299647 -515.45822 0 Loop time of 0.0121961 on 1 procs for 13 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 = -515.458221791 -515.458221792 -515.458221792 Force two-norm initial, final = 0.000172913 2.64376e-05 Force max component initial, final = 0.000141102 2.12478e-05 Final line search alpha, max atom move = 1 2.12478e-05 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010901 | 0.010901 | 0.010901 | 0.0 | 89.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.05 Other | | 0.0009732 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10941 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10941 -515.45822 -515.45822 -0.054425774 -0.077976215 0.10664635 -0.19194745 -515.45822 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: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 10941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10941 -515.45822 -515.45822 -0.054425774 -0.077976215 0.10664635 -0.19194745 -515.45822 0 11000 -515.45822 -515.45822 -4.9126476e-06 -0.0034251248 0.00190899 0.0015013968 -515.45822 0 11100 -515.45822 -515.45822 4.1268493e-08 3.6125943e-07 -3.9252789e-07 1.5507395e-07 -515.45822 0 11136 -515.45822 -515.45822 3.3733674e-07 3.7129401e-07 3.4804038e-07 2.9267584e-07 -515.45822 0 Loop time of 0.188821 on 1 procs for 195 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 = -515.458221774 -515.458221774 -515.458221774 Force two-norm initial, final = 0.000186106 4.63875e-10 Force max component initial, final = 0.000151456 2.9297e-10 Final line search alpha, max atom move = 1 2.9297e-10 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16728 | 0.16728 | 0.16728 | 0.0 | 88.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052159 | 0.0052159 | 0.0052159 | 0.0 | 2.76 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.08 Other | | 0.01612 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11136 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11136 -515.45822 -515.45822 -0.063781561 -0.091918701 0.079643081 -0.17906906 -515.45822 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: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 11136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11136 -515.45822 -515.45822 -0.063781561 -0.091918701 0.079643081 -0.17906906 -515.45822 0 11200 -515.45822 -515.45822 -6.0357955e-05 -0.00085945753 0.0015184839 -0.00084010019 -515.45822 0 11283 -515.45822 -515.45822 1.1400118e-06 -2.8926767e-05 3.4138222e-05 -1.791419e-06 -515.45822 0 Loop time of 0.15044 on 1 procs for 147 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 = -515.45822177 -515.45822177 -515.45822177 Force two-norm initial, final = 0.000173053 3.55174e-08 Force max component initial, final = 0.000141294 2.69368e-08 Final line search alpha, max atom move = 1 2.69368e-08 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13321 | 0.13321 | 0.13321 | 0.0 | 88.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004034 | 0.004034 | 0.004034 | 0.0 | 2.68 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.10 Other | | 0.01303 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11283 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11283 -515.45822 -515.45822 -0.063859739 -0.091991581 0.079601462 -0.1791891 -515.45822 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: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 11283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11283 -515.45822 -515.45822 -0.063859739 -0.091991581 0.079601462 -0.1791891 -515.45822 0 11300 -515.45822 -515.45822 0.0004466685 -0.002007926 0.002746588 0.00060134348 -515.45822 0 11325 -515.45822 -515.45822 -3.3455643e-05 -0.00020381272 9.065637e-05 1.2789419e-05 -515.45822 0 Loop time of 0.0519252 on 1 procs for 42 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 = -515.458221779 -515.458221779 -515.458221779 Force two-norm initial, final = 0.000173141 1.15452e-06 Force max component initial, final = 0.000141389 3.8452e-07 Final line search alpha, max atom move = 1 3.8452e-07 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045424 | 0.045424 | 0.045424 | 0.0 | 87.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014341 | 0.0014341 | 0.0014341 | 0.0 | 2.76 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.10 Other | | 0.004993 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11325 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11325 -515.45822 -515.45822 0.03190625 0.045782632 -0.039683827 0.089619945 -515.45822 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: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 11325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11325 -515.45822 -515.45822 0.03190625 0.045782632 -0.039683827 0.089619945 -515.45822 0 11400 -515.45822 -515.45822 -3.9352355e-07 -5.5818446e-05 4.8281673e-05 6.3562026e-06 -515.45822 0 11496 -515.45822 -515.45822 1.0543893e-08 7.9609137e-08 -3.2833226e-08 -1.5144231e-08 -515.45822 0 Loop time of 0.159733 on 1 procs for 171 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 = -515.458221773 -515.458221773 -515.458221773 Force two-norm initial, final = 8.6453e-05 7.83145e-11 Force max component initial, final = 7.07146e-05 6.28156e-11 Final line search alpha, max atom move = 1 6.28156e-11 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14156 | 0.14156 | 0.14156 | 0.0 | 88.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043283 | 0.0043283 | 0.0043283 | 0.0 | 2.71 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.10 Other | | 0.01367 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11496 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11496 -515.45822 -515.45822 0.031919958 0.045975584 -0.039793355 0.089577645 -515.45822 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: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 11496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11496 -515.45822 -515.45822 0.031919958 0.045975584 -0.039793355 0.089577645 -515.45822 0 11500 -515.45822 -515.45822 -0.001823179 -0.001451104 -0.0018963372 -0.0021220959 -515.45822 0 11600 -515.45822 -515.45822 -1.1432989e-07 1.9743694e-07 -5.6170412e-07 2.1277509e-08 -515.45822 0 11644 -515.45822 -515.45822 -2.4041235e-07 -1.2825996e-07 -3.2761476e-07 -2.6536232e-07 -515.45822 0 Loop time of 0.159447 on 1 procs for 148 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 = -515.45822177 -515.45822177 -515.45822177 Force two-norm initial, final = 8.6551e-05 3.89889e-10 Force max component initial, final = 7.06813e-05 2.58504e-10 Final line search alpha, max atom move = 1 2.58504e-10 Iterations, force evaluations = 148 296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1407 | 0.1407 | 0.1407 | 0.0 | 88.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043671 | 0.0043671 | 0.0043671 | 0.0 | 2.74 Output | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.02 Modify | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.10 Other | | 0.01419 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11644 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11644 -515.45822 -515.45822 0.031899961 0.045964479 -0.039812502 0.089547905 -515.45822 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: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 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 : 11644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11644 -515.45822 -515.45822 0.031899961 0.045964479 -0.039812502 0.089547905 -515.45822 0 11672 -515.45822 -515.45822 -1.7760639e-05 -0.0019730836 0.0022074613 -0.0002876596 -515.45822 0 Loop time of 0.0343449 on 1 procs for 28 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.458221771 -515.458221771 -515.458221771 Force two-norm initial, final = 8.65342e-05 2.58021e-06 Force max component initial, final = 7.06578e-05 1.7418e-06 Final line search alpha, max atom move = 1 1.7418e-06 Iterations, force evaluations = 28 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030025 | 0.030025 | 0.030025 | 0.0 | 87.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.07 Other | | 0.003353 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20086 ave 20086 max 20086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20086 Ave neighs/atom = 173.155 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:14 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (4.3111 2.48902 117.872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74813 4.97803 6.09682 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.90187, bins = 2 1 31 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) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -514.10444 -514.10444 3478.5074 -2764.0106 -2764.0106 15963.543 -514.10444 0 100 -515.22407 -515.22407 -180.71191 -135.5861 -24.129296 -382.42033 -515.22407 0 200 -515.22925 -515.22925 124.79605 72.694651 261.80123 39.892257 -515.22925 0 300 -515.66805 -515.66805 -334.72531 -75.901799 -38.014488 -890.25963 -515.66805 0 400 -515.97674 -515.97674 71.594623 150.2786 -9.8818546 74.387126 -515.97674 0 500 -516.04407 -516.04407 -90.559378 147.04406 -148.23791 -270.48428 -516.04407 0 600 -516.05745 -516.05745 552.35983 815.685 287.91196 553.48254 -516.05745 0 700 -516.06509 -516.06509 249.65416 201.90771 28.25165 518.80311 -516.06509 0 800 -516.06976 -516.06976 54.8527 197.45143 -116.37401 83.480685 -516.06976 0 900 -516.07182 -516.07182 -77.846387 -66.453061 27.095125 -194.18123 -516.07182 0 1000 -516.07351 -516.07351 74.957222 49.595121 76.519531 98.757013 -516.07351 0 1100 -516.07541 -516.07541 -169.17193 -183.85884 -64.455295 -259.20167 -516.07541 0 1200 -516.08027 -516.08027 34.162066 28.753849 -6.1598827 79.892233 -516.08027 0 1300 -516.081 -516.081 -17.526397 -15.739252 -32.291964 -4.5479753 -516.081 0 1400 -516.08113 -516.08113 -23.271366 -28.969881 -39.553479 -1.2907369 -516.08113 0 1500 -516.08119 -516.08119 -4.7068651 -15.956256 -3.1916696 5.0273302 -516.08119 0 1600 -516.08125 -516.08125 9.3181014 -8.4407117 41.174057 -4.7790413 -516.08125 0 1700 -516.08129 -516.08129 1.7591165 3.8423936 2.9357191 -1.5007631 -516.08129 0 1800 -516.08129 -516.08129 -0.44610123 -0.24973901 -0.729538 -0.35902669 -516.08129 0 1900 -516.08129 -516.08129 -1.4811215 -0.77125135 -2.3637809 -1.3083324 -516.08129 0 2000 -516.08129 -516.08129 -0.89482468 -1.278103 -0.94574503 -0.46062597 -516.08129 0 2100 -516.08129 -516.08129 -0.62924063 -0.88219398 0.21201444 -1.2175423 -516.08129 0 2200 -516.08129 -516.08129 1.4944644 1.2574331 1.1291009 2.0968592 -516.08129 0 2300 -516.08129 -516.08129 -0.59748949 -0.33691949 -0.58667884 -0.86887013 -516.08129 0 2400 -516.08129 -516.08129 -0.87192536 -1.1103231 -0.45671692 -1.0487361 -516.08129 0 2500 -516.08129 -516.08129 -0.38883479 -0.19400683 -0.59490199 -0.37759556 -516.08129 0 2600 -516.08129 -516.08129 0.069322644 0.049314753 0.082497889 0.07615529 -516.08129 0 2700 -516.08129 -516.08129 -0.0025279365 0.13865298 -0.11396757 -0.032269212 -516.08129 0 2775 -516.08129 -516.08129 -0.0069772197 0.0019516938 0.040134331 -0.063017684 -516.08129 0 Loop time of 3.371 on 1 procs for 2775 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 = -514.104443284 -516.081294005 -516.081294005 Force two-norm initial, final = 14.4846 6.18204e-05 Force max component initial, final = 12.6022 4.97274e-05 Final line search alpha, max atom move = 1 4.97274e-05 Iterations, force evaluations = 2775 5546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4358 | 2.4358 | 2.4358 | 0.0 | 72.26 Neigh | 0.55343 | 0.55343 | 0.55343 | 0.0 | 16.42 Comm | 0.12405 | 0.12405 | 0.12405 | 0.0 | 3.68 Output | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2571 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19707 ave 19707 max 19707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19707 Ave neighs/atom = 169.888 Neighbor list builds = 1135 Dangerous builds = 662 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 : 2775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2775 -513.8896 -513.8896 4201.0143 2666.1911 -7081.2942 17018.146 -513.8896 0 2800 -515.07651 -515.07651 -579.7503 -1216.6519 97.472124 -620.07116 -515.07651 0 2900 -515.75551 -515.75551 1655.8955 2848.8294 3173.3626 -1054.5055 -515.75551 0 3000 -515.86662 -515.86662 32.175002 -423.74654 434.15727 86.114279 -515.86662 0 3100 -515.89233 -515.89233 37.859855 300.55118 117.17 -304.14162 -515.89233 0 3200 -515.90569 -515.90569 143.56824 711.35119 196.08638 -476.73284 -515.90569 0 3300 -515.92767 -515.92767 -152.79486 -142.85626 -254.78446 -60.743859 -515.92767 0 3400 -515.93187 -515.93187 -189.01711 131.94592 -273.54586 -425.4514 -515.93187 0 3500 -515.93258 -515.93258 18.248222 3.0579488 0.39729627 51.28942 -515.93258 0 3600 -515.9346 -515.9346 8.347103 7.4720294 -56.852955 74.422235 -515.9346 0 3700 -515.93554 -515.93554 1.593525 -0.35244989 4.642203 0.49082192 -515.93554 0 3800 -515.93557 -515.93557 11.322384 12.080196 18.304946 3.5820098 -515.93557 0 3900 -515.9356 -515.9356 7.3353098 13.089644 -1.9435414 10.859827 -515.9356 0 4000 -515.93562 -515.93562 0.27940876 -0.7668996 -0.10208807 1.707214 -515.93562 0 4100 -515.93562 -515.93562 -3.3301443 -1.8654455 -9.9497525 1.8247651 -515.93562 0 4200 -515.93562 -515.93562 -0.81274099 -0.93806549 -1.2835102 -0.21664732 -515.93562 0 4300 -515.93562 -515.93562 -2.5070987 -2.4368862 -1.7287313 -3.3556785 -515.93562 0 4400 -515.93563 -515.93563 -0.75386647 -0.39785242 -0.95307295 -0.91067404 -515.93563 0 4500 -515.93563 -515.93563 -0.0084294456 0.19950273 0.034658288 -0.25944936 -515.93563 0 4600 -515.93563 -515.93563 0.097356172 0.055071054 0.026177594 0.21081987 -515.93563 0 4700 -515.93563 -515.93563 -0.015534786 -0.013995473 -0.014323346 -0.018285541 -515.93563 0 4800 -515.93563 -515.93563 -0.00012713861 -0.00021824815 -0.00050546666 0.00034229898 -515.93563 0 4900 -515.93563 -515.93563 -0.00098381469 0.00098399875 -0.002566673 -0.0013687698 -515.93563 0 5000 -515.93563 -515.93563 -5.0089214e-07 -9.837043e-07 3.3287907e-06 -3.8477628e-06 -515.93563 0 5100 -515.93563 -515.93563 1.4495254e-06 1.2350202e-06 1.5177496e-06 1.5958064e-06 -515.93563 0 5133 -515.93563 -515.93563 5.0829279e-07 1.1836935e-06 -2.0970356e-07 5.508884e-07 -515.93563 0 Loop time of 2.74442 on 1 procs for 2358 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 = -513.889604771 -515.935625379 -515.935625379 Force two-norm initial, final = 16.0229 1.10573e-09 Force max component initial, final = 13.4241 9.32546e-10 Final line search alpha, max atom move = 1 9.32546e-10 Iterations, force evaluations = 2358 4711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0973 | 2.0973 | 2.0973 | 0.0 | 76.42 Neigh | 0.3427 | 0.3427 | 0.3427 | 0.0 | 12.49 Comm | 0.091093 | 0.091093 | 0.091093 | 0.0 | 3.32 Output | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2128 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20134 ave 20134 max 20134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20134 Ave neighs/atom = 173.569 Neighbor list builds = 713 Dangerous builds = 425 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5133 -515.76829 -515.76829 -1178.8439 -966.42694 -1282.4831 -1287.6216 -515.76829 0 5200 -515.77139 -515.77139 -1.218896 33.972348 -30.921701 -6.7073349 -515.77139 0 5300 -515.7715 -515.7715 1.2666348 2.9667999 -1.019584 1.8526884 -515.7715 0 5400 -515.77151 -515.77151 -4.2385855 -1.0650867 -5.6971552 -5.9535148 -515.77151 0 5500 -515.77151 -515.77151 -1.3067717 -1.7731484 -0.99314519 -1.1540215 -515.77151 0 5600 -515.77151 -515.77151 -0.040566142 -0.0062415745 -0.03964468 -0.07581217 -515.77151 0 5678 -515.77151 -515.77151 -0.0053723673 -0.044757949 0.0054834027 0.023157444 -515.77151 0 Loop time of 0.71079 on 1 procs for 545 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 = -515.768286895 -515.771506892 -515.771506892 Force two-norm initial, final = 1.62814 4.9541e-05 Force max component initial, final = 1.01554 3.52759e-05 Final line search alpha, max atom move = 1 3.52759e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57975 | 0.57975 | 0.57975 | 0.0 | 81.56 Neigh | 0.054083 | 0.054083 | 0.054083 | 0.0 | 7.61 Comm | 0.021022 | 0.021022 | 0.021022 | 0.0 | 2.96 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.08 Other | | 0.05521 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20110 ave 20110 max 20110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20110 Ave neighs/atom = 173.362 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 : 5678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5678 -515.31823 -515.31823 2028.0339 -2852.2722 4049.8996 4886.4742 -515.31823 0 5700 -515.37833 -515.37833 267.35972 659.76379 226.99567 -84.680312 -515.37833 0 5800 -515.38144 -515.38144 -16.819301 -10.708331 -30.597484 -9.1520888 -515.38144 0 5900 -515.38145 -515.38145 -0.38196695 -0.32383205 -0.78535648 -0.036712338 -515.38145 0 6000 -515.38145 -515.38145 -0.12889249 -0.11379251 0.10512934 -0.37801431 -515.38145 0 6100 -515.38145 -515.38145 0.070507177 0.011900223 0.17580052 0.02382079 -515.38145 0 6200 -515.38145 -515.38145 0.017841585 0.0089133149 0.032142478 0.012468961 -515.38145 0 6300 -515.38145 -515.38145 0.00069426136 0.0010008915 0.00083749326 0.00024439936 -515.38145 0 6400 -515.38145 -515.38145 -7.5656417e-05 -7.2928029e-05 -7.4896569e-05 -7.9144652e-05 -515.38145 0 6495 -515.38145 -515.38145 -1.1262025e-08 1.2175234e-07 6.7030653e-08 -2.2256906e-07 -515.38145 0 Loop time of 1.17272 on 1 procs for 817 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 = -515.318232762 -515.38144723 -515.38144723 Force two-norm initial, final = 5.6858 2.25284e-10 Force max component initial, final = 3.85092 1.75381e-10 Final line search alpha, max atom move = 1 1.75381e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9659 | 0.9659 | 0.9659 | 0.0 | 82.36 Neigh | 0.053517 | 0.053517 | 0.053517 | 0.0 | 4.56 Comm | 0.046078 | 0.046078 | 0.046078 | 0.0 | 3.93 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.08 Other | | 0.1062 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 Neighbor list builds = 84 Dangerous builds = 45 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6495 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6495 -515.38094 -515.38094 1.8596942 -0.87020054 3.1363628 3.3129204 -515.38094 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: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 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 : 6495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6495 -515.38094 -515.38094 1.8596942 -0.87020054 3.1363628 3.3129204 -515.38094 0 6500 -515.38094 -515.38094 0.63748263 0.3297071 1.2188042 0.3639366 -515.38094 0 6600 -515.38094 -515.38094 0.15315981 0.48185888 0.11994908 -0.14232853 -515.38094 0 6700 -515.38094 -515.38094 0.10623275 0.033975586 0.12660062 0.15812205 -515.38094 0 6800 -515.38094 -515.38094 0.032656001 0.037092662 0.052307424 0.0085679162 -515.38094 0 6900 -515.38094 -515.38094 5.2514104e-06 -2.9930195e-06 1.8302159e-05 4.4509142e-07 -515.38094 0 7000 -515.38094 -515.38094 -8.0739349e-10 9.3023426e-09 -1.8801695e-08 7.0771722e-09 -515.38094 0 7027 -515.38094 -515.38094 1.9221075e-08 3.3890587e-08 -6.7905186e-09 3.0563158e-08 -515.38094 0 Loop time of 0.54879 on 1 procs for 532 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 = -515.380939546 -515.38094015 -515.38094015 Force two-norm initial, final = 0.00518827 4.02582e-11 Force max component initial, final = 0.00261294 2.673e-11 Final line search alpha, max atom move = 1 2.673e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48354 | 0.48354 | 0.48354 | 0.0 | 88.11 Neigh | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.15 Comm | 0.014989 | 0.014989 | 0.014989 | 0.0 | 2.73 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.09 Other | | 0.04879 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20262 ave 20262 max 20262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20262 Ave neighs/atom = 174.672 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7027 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7027 -515.38065 -515.38065 1.1934534 -0.60839397 1.9648815 2.2238726 -515.38065 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: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 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 : 7027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7027 -515.38065 -515.38065 1.1934534 -0.60839397 1.9648815 2.2238726 -515.38065 0 7100 -515.38065 -515.38065 -0.033134555 0.41839548 -0.055334734 -0.46246441 -515.38065 0 7129 -515.38065 -515.38065 0.13616108 0.22696316 0.069089919 0.11243017 -515.38065 0 Loop time of 0.097013 on 1 procs for 102 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 = -515.380647638 -515.380648227 -515.380648227 Force two-norm initial, final = 0.00434219 0.000207377 Force max component initial, final = 0.001754 0.000179009 Final line search alpha, max atom move = 1 0.000179009 Iterations, force evaluations = 102 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086031 | 0.086031 | 0.086031 | 0.0 | 88.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027866 | 0.0027866 | 0.0027866 | 0.0 | 2.87 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.09 Other | | 0.008092 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7129 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7129 -515.38057 -515.38057 0.71062638 -0.066298829 0.8819916 1.3161864 -515.38057 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: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20246 ave 20246 max 20246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20246 Ave neighs/atom = 174.534 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 : 7129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7129 -515.38057 -515.38057 0.71062638 -0.066298829 0.8819916 1.3161864 -515.38057 0 7200 -515.38057 -515.38057 0.17320296 0.23267808 0.22100006 0.06593074 -515.38057 0 7300 -515.38057 -515.38057 -0.00094385285 -0.0034078438 -7.3063291e-05 0.00064934853 -515.38057 0 7400 -515.38057 -515.38057 -1.4930265e-05 4.2882214e-05 -1.529809e-05 -7.237492e-05 -515.38057 0 7500 -515.38057 -515.38057 1.9794704e-07 1.4849011e-07 1.9658445e-06 -1.5204935e-06 -515.38057 0 7579 -515.38057 -515.38057 -1.0757194e-08 -2.0992718e-08 -4.3670155e-08 3.2391292e-08 -515.38057 0 Loop time of 0.445905 on 1 procs for 450 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 = -515.380571024 -515.380571611 -515.380571611 Force two-norm initial, final = 0.0038151 4.69282e-11 Force max component initial, final = 0.00158117 3.44432e-11 Final line search alpha, max atom move = 1 3.44432e-11 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39461 | 0.39461 | 0.39461 | 0.0 | 88.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012036 | 0.012036 | 0.012036 | 0.0 | 2.70 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.09 Other | | 0.03878 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20246 ave 20246 max 20246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20246 Ave neighs/atom = 174.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7579 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7579 -515.38071 -515.38071 -0.038503622 0.030489466 -0.33917955 0.19317922 -515.38071 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: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20246 ave 20246 max 20246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20246 Ave neighs/atom = 174.534 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 : 7579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7579 -515.38071 -515.38071 -0.038503622 0.030489466 -0.33917955 0.19317922 -515.38071 0 7600 -515.38071 -515.38071 -0.34709476 -0.19211615 -0.68527177 -0.16389636 -515.38071 0 7700 -515.38071 -515.38071 0.0017965886 -0.0028238865 0.00061173137 0.0076019209 -515.38071 0 7800 -515.38071 -515.38071 0.00023334434 0.00035465913 9.2670357e-05 0.00025270354 -515.38071 0 7900 -515.38071 -515.38071 1.4513765e-07 1.3178968e-07 1.6209497e-07 1.415283e-07 -515.38071 0 7991 -515.38071 -515.38071 2.6983269e-07 3.7257545e-07 1.0515922e-07 3.317634e-07 -515.38071 0 Loop time of 0.435617 on 1 procs for 412 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 = -515.38070992 -515.380710497 -515.380710497 Force two-norm initial, final = 0.00361758 4.06495e-10 Force max component initial, final = 0.00150881 2.93855e-10 Final line search alpha, max atom move = 1 2.93855e-10 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38359 | 0.38359 | 0.38359 | 0.0 | 88.06 Neigh | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.19 Comm | 0.011852 | 0.011852 | 0.011852 | 0.0 | 2.72 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.09 Other | | 0.03886 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7991 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7991 -515.38061 -515.38061 0.093817738 -0.058430145 0.31233201 0.027551351 -515.38061 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: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20246 ave 20246 max 20246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20246 Ave neighs/atom = 174.534 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 : 7991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7991 -515.38061 -515.38061 0.093817738 -0.058430145 0.31233201 0.027551351 -515.38061 0 8000 -515.38061 -515.38061 -0.64951796 -1.1325406 -0.62861855 -0.18739474 -515.38061 0 8100 -515.38061 -515.38061 -0.044253614 -0.087407838 0.056928182 -0.10228118 -515.38061 0 8200 -515.38061 -515.38061 -0.059074528 -0.024701691 -0.01622546 -0.13629643 -515.38061 0 8300 -515.38061 -515.38061 -0.0025760806 -8.2801147e-05 -0.00285708 -0.0047883608 -515.38061 0 8400 -515.38061 -515.38061 -2.8591714e-06 -7.788686e-07 -5.0091042e-06 -2.7895414e-06 -515.38061 0 8483 -515.38061 -515.38061 -3.0022192e-08 -1.2537096e-07 -2.947706e-08 6.478144e-08 -515.38061 0 Loop time of 0.499891 on 1 procs for 492 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 = -515.380613955 -515.380614099 -515.380614099 Force two-norm initial, final = 0.0018221 1.15213e-10 Force max component initial, final = 0.000764368 9.88817e-11 Final line search alpha, max atom move = 1 9.88817e-11 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44201 | 0.44201 | 0.44201 | 0.0 | 88.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013881 | 0.013881 | 0.013881 | 0.0 | 2.78 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.09 Other | | 0.04346 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20246 ave 20246 max 20246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20246 Ave neighs/atom = 174.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8483 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8483 -515.38057 -515.38057 -0.059911037 0.021875667 0.024245442 -0.22585422 -515.38057 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: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20246 ave 20246 max 20246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20246 Ave neighs/atom = 174.534 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 : 8483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8483 -515.38057 -515.38057 -0.059911037 0.021875667 0.024245442 -0.22585422 -515.38057 0 8500 -515.38057 -515.38057 -0.077234467 -0.0028155513 -0.058631289 -0.17025656 -515.38057 0 8600 -515.38057 -515.38057 -0.0066865861 -0.010860677 -0.0082890077 -0.00091007383 -515.38057 0 8700 -515.38057 -515.38057 -0.00032128575 -0.0010144372 -0.00068269879 0.0007332788 -515.38057 0 8800 -515.38057 -515.38057 -5.9532361e-06 -1.4298973e-05 -1.3822461e-05 1.0261726e-05 -515.38057 0 8866 -515.38057 -515.38057 -9.1495479e-08 -9.4837384e-08 1.1766102e-10 -1.7976671e-07 -515.38057 0 Loop time of 0.401694 on 1 procs for 383 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 = -515.380571466 -515.380571611 -515.380571611 Force two-norm initial, final = 0.00180986 1.05248e-09 Force max component initial, final = 0.000759347 2.40249e-10 Final line search alpha, max atom move = 1 2.40249e-10 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35465 | 0.35465 | 0.35465 | 0.0 | 88.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011055 | 0.011055 | 0.011055 | 0.0 | 2.75 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.09 Other | | 0.03557 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20246 ave 20246 max 20246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20246 Ave neighs/atom = 174.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8866 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8866 -515.38058 -515.38058 -0.21210181 0.10412553 -0.26354365 -0.47688733 -515.38058 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: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 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 : 8866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8866 -515.38058 -515.38058 -0.21210181 0.10412553 -0.26354365 -0.47688733 -515.38058 0 8900 -515.38058 -515.38058 0.19440135 0.16294065 0.12651345 0.29374995 -515.38058 0 9000 -515.38058 -515.38058 0.094674329 0.13431646 -0.044612328 0.19431886 -515.38058 0 9100 -515.38058 -515.38058 0.058728331 0.1373214 0.014501414 0.024362173 -515.38058 0 9131 -515.38058 -515.38058 -0.075601681 -0.054825655 -0.088662612 -0.083316775 -515.38058 0 Loop time of 0.279518 on 1 procs for 265 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 = -515.380582846 -515.38058299 -515.38058299 Force two-norm initial, final = 0.00185386 0.000143323 Force max component initial, final = 0.000779977 6.99294e-05 Final line search alpha, max atom move = 1 6.99294e-05 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2468 | 0.2468 | 0.2468 | 0.0 | 88.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00755 | 0.00755 | 0.00755 | 0.0 | 2.70 Output | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.02 Modify | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.09 Other | | 0.02486 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9131 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9131 -515.38057 -515.38057 0.048754195 -0.11819943 0.078776941 0.18568507 -515.38057 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: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 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 : 9131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9131 -515.38057 -515.38057 0.048754195 -0.11819943 0.078776941 0.18568507 -515.38057 0 9200 -515.38057 -515.38057 -0.090234221 -0.17323892 -0.041626632 -0.055837114 -515.38057 0 9300 -515.38057 -515.38057 -0.00031510213 0.00030413913 -0.0014262081 0.00017676259 -515.38057 0 9400 -515.38057 -515.38057 -2.3470124e-05 3.0462405e-05 -0.00014270962 4.1836845e-05 -515.38057 0 9485 -515.38057 -515.38057 -3.6259193e-08 -1.7955681e-07 -2.3394863e-08 9.4174095e-08 -515.38057 0 Loop time of 0.350387 on 1 procs for 354 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 = -515.380570535 -515.380570569 -515.380570569 Force two-norm initial, final = 0.000904289 1.07592e-08 Force max component initial, final = 0.000390624 2.29819e-09 Final line search alpha, max atom move = 1 2.29819e-09 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30969 | 0.30969 | 0.30969 | 0.0 | 88.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096118 | 0.0096118 | 0.0096118 | 0.0 | 2.74 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.10 Other | | 0.03067 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9485 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9485 -515.38057 -515.38057 0.086563119 -0.042372413 0.095475679 0.20658609 -515.38057 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: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20246 ave 20246 max 20246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20246 Ave neighs/atom = 174.534 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 : 9485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9485 -515.38057 -515.38057 0.086563119 -0.042372413 0.095475679 0.20658609 -515.38057 0 9500 -515.38057 -515.38057 -0.087928485 -0.13115079 -0.096679226 -0.035955441 -515.38057 0 9580 -515.38057 -515.38057 -0.0021618249 -0.0064894104 0.0011550577 -0.0011511222 -515.38057 0 Loop time of 0.100118 on 1 procs for 95 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 = -515.380571574 -515.380571611 -515.380571611 Force two-norm initial, final = 0.000919281 7.78955e-06 Force max component initial, final = 0.000387698 5.11828e-06 Final line search alpha, max atom move = 1 5.11828e-06 Iterations, force evaluations = 95 190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089747 | 0.089747 | 0.089747 | 0.0 | 89.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024915 | 0.0024915 | 0.0024915 | 0.0 | 2.49 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.02 Modify | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.08 Other | | 0.007776 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20246 ave 20246 max 20246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20246 Ave neighs/atom = 174.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9580 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9580 -515.38057 -515.38057 -0.04049239 0.012503259 -0.037685312 -0.096295117 -515.38057 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: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 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 : 9580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9580 -515.38057 -515.38057 -0.04049239 0.012503259 -0.037685312 -0.096295117 -515.38057 0 9600 -515.38057 -515.38057 -0.27763136 -0.20807676 -0.35697711 -0.26784021 -515.38057 0 9700 -515.38057 -515.38057 -6.4497779e-06 -4.1063952e-05 -1.3932502e-05 3.5647121e-05 -515.38057 0 9800 -515.38057 -515.38057 -1.3879188e-07 -2.448067e-06 2.3170982e-07 1.7999815e-06 -515.38057 0 9824 -515.38057 -515.38057 -9.6919126e-10 1.1186651e-08 1.2109963e-08 -2.6204189e-08 -515.38057 0 Loop time of 0.293412 on 1 procs for 244 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 = -515.380569398 -515.380569407 -515.380569407 Force two-norm initial, final = 0.000459319 6.45484e-11 Force max component initial, final = 0.000194197 2.06676e-11 Final line search alpha, max atom move = 1 2.06676e-11 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24575 | 0.24575 | 0.24575 | 0.0 | 83.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072403 | 0.0072403 | 0.0072403 | 0.0 | 2.47 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.07 Other | | 0.04015 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9824 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9824 -515.38057 -515.38057 -0.048556463 0.022935848 -0.056798152 -0.11180709 -515.38057 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: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 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 : 9824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9824 -515.38057 -515.38057 -0.048556463 0.022935848 -0.056798152 -0.11180709 -515.38057 0 9900 -515.38057 -515.38057 -0.0035159132 -0.0015125505 -0.0035253147 -0.0055098746 -515.38057 0 10000 -515.38057 -515.38057 -1.3725612e-05 -0.00029974832 6.4208388e-05 0.0001943631 -515.38057 0 10100 -515.38057 -515.38057 1.7118405e-08 3.4243885e-07 -1.7130511e-07 -1.1977853e-07 -515.38057 0 10140 -515.38057 -515.38057 -1.4333039e-07 -1.47479e-07 -6.6791565e-08 -2.1572059e-07 -515.38057 0 Loop time of 0.307398 on 1 procs for 316 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 = -515.38057056 -515.380570569 -515.380570569 Force two-norm initial, final = 0.000461599 2.13236e-10 Force max component initial, final = 0.000194526 1.70142e-10 Final line search alpha, max atom move = 1 1.70142e-10 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26588 | 0.26588 | 0.26588 | 0.0 | 86.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015576 | 0.015576 | 0.015576 | 0.0 | 5.07 Output | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.02 Modify | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.09 Other | | 0.02562 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10140 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10140 -515.38057 -515.38057 0.025473073 -0.012085779 0.030625392 0.057879606 -515.38057 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: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 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 : 10140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10140 -515.38057 -515.38057 0.025473073 -0.012085779 0.030625392 0.057879606 -515.38057 0 10200 -515.38057 -515.38057 0.0010072536 -0.0019074849 0.0052827493 -0.00035350363 -515.38057 0 10300 -515.38057 -515.38057 -3.3647953e-05 -3.106336e-05 -3.144729e-05 -3.8433209e-05 -515.38057 0 10389 -515.38057 -515.38057 1.0605145e-07 -5.3324505e-07 9.0742855e-07 -5.6029149e-08 -515.38057 0 Loop time of 0.271197 on 1 procs for 249 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 = -515.380569565 -515.380569567 -515.380569567 Force two-norm initial, final = 0.000231313 8.33254e-10 Force max component initial, final = 9.74311e-05 7.15701e-10 Final line search alpha, max atom move = 1 7.15701e-10 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2403 | 0.2403 | 0.2403 | 0.0 | 88.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073423 | 0.0073423 | 0.0073423 | 0.0 | 2.71 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.09 Other | | 0.02327 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10389 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10389 -515.38057 -515.38057 0.023006169 -0.01095675 0.026133571 0.053841685 -515.38057 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: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 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 : 10389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10389 -515.38057 -515.38057 0.023006169 -0.01095675 0.026133571 0.053841685 -515.38057 0 10400 -515.38057 -515.38057 0.01766856 0.012035861 0.095250884 -0.054281065 -515.38057 0 10500 -515.38057 -515.38057 2.3476089e-05 -6.6085064e-05 0.00015149081 -1.4977474e-05 -515.38057 0 10600 -515.38057 -515.38057 2.9538229e-08 -2.5579885e-07 6.0802722e-07 -2.6361369e-07 -515.38057 0 10672 -515.38057 -515.38057 5.8372083e-09 1.8794778e-08 8.0638793e-09 -9.3470323e-09 -515.38057 0 Loop time of 0.329201 on 1 procs for 283 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 = -515.380569405 -515.380569407 -515.380569407 Force two-norm initial, final = 0.000230305 2.93209e-11 Force max component initial, final = 9.71003e-05 1.48237e-11 Final line search alpha, max atom move = 1 1.48237e-11 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29233 | 0.29233 | 0.29233 | 0.0 | 88.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086601 | 0.0086601 | 0.0086601 | 0.0 | 2.63 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.08 Other | | 0.02787 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10672 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10672 -515.38057 -515.38057 0.020423191 -0.010011385 0.021643566 0.049637392 -515.38057 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: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 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 : 10672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10672 -515.38057 -515.38057 0.020423191 -0.010011385 0.021643566 0.049637392 -515.38057 0 10700 -515.38057 -515.38057 0.06297127 0.094122182 0.026867293 0.067924334 -515.38057 0 10755 -515.38057 -515.38057 0.0046926483 0.0067831253 0.0025561509 0.0047386687 -515.38057 0 Loop time of 0.0905809 on 1 procs for 83 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 = -515.380570086 -515.380570088 -515.380570088 Force two-norm initial, final = 0.000229376 6.93802e-06 Force max component initial, final = 9.67498e-05 5.34994e-06 Final line search alpha, max atom move = 1 5.34994e-06 Iterations, force evaluations = 83 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080353 | 0.080353 | 0.080353 | 0.0 | 88.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023804 | 0.0023804 | 0.0023804 | 0.0 | 2.63 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.09 Other | | 0.007745 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10755 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10755 -515.38057 -515.38057 -0.0052108349 0.011649487 -0.007710445 -0.019571547 -515.38057 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: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 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 : 10755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10755 -515.38057 -515.38057 -0.0052108349 0.011649487 -0.007710445 -0.019571547 -515.38057 0 10800 -515.38057 -515.38057 0.00040148706 0.002718111 0.0038871209 -0.0054007707 -515.38057 0 10804 -515.38057 -515.38057 3.5817865e-05 -0.0013702436 -0.00066468671 0.0021423839 -515.38057 0 Loop time of 0.0537281 on 1 procs for 49 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 = -515.380569642 -515.380569642 -515.380569642 Force two-norm initial, final = 0.000114458 5.10318e-06 Force max component initial, final = 4.85264e-05 1.68973e-06 Final line search alpha, max atom move = 1 1.68973e-06 Iterations, force evaluations = 49 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047407 | 0.047407 | 0.047407 | 0.0 | 88.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001466 | 0.001466 | 0.001466 | 0.0 | 2.73 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.10 Other | | 0.004783 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10804 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10804 -515.38057 -515.38057 -0.010504583 0.0037458189 -0.012051678 -0.023207889 -515.38057 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: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 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 : 10804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10804 -515.38057 -515.38057 -0.010504583 0.0037458189 -0.012051678 -0.023207889 -515.38057 0 10900 -515.38057 -515.38057 -0.00023681029 0.00037527505 0.00094602039 -0.0020317263 -515.38057 0 10941 -515.38057 -515.38057 -2.2265807e-07 6.8203331e-06 -3.8919646e-06 -3.5963427e-06 -515.38057 0 Loop time of 0.138041 on 1 procs for 137 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 = -515.380569406 -515.380569407 -515.380569407 Force two-norm initial, final = 0.000114617 1.21878e-08 Force max component initial, final = 4.90496e-05 5.37929e-09 Final line search alpha, max atom move = 1 5.37929e-09 Iterations, force evaluations = 137 274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12201 | 0.12201 | 0.12201 | 0.0 | 88.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037885 | 0.0037885 | 0.0037885 | 0.0 | 2.74 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.01 Modify | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.09 Other | | 0.0121 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10941 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10941 -515.38057 -515.38057 -0.011179809 0.0053696998 -0.012513676 -0.026395452 -515.38057 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: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 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 : 10941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10941 -515.38057 -515.38057 -0.011179809 0.0053696998 -0.012513676 -0.026395452 -515.38057 0 11000 -515.38057 -515.38057 -0.0057337909 -0.0062305236 -0.0086341589 -0.0023366903 -515.38057 0 11100 -515.38057 -515.38057 -4.3354023e-06 -3.6809025e-05 5.3280825e-05 -2.9478006e-05 -515.38057 0 11200 -515.38057 -515.38057 2.3149008e-08 1.3330175e-08 -4.3712078e-08 9.9828926e-08 -515.38057 0 11202 -515.38057 -515.38057 5.7827187e-09 5.8135617e-09 1.6065574e-08 -4.5309795e-09 -515.38057 0 Loop time of 0.26912 on 1 procs for 261 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 = -515.380569381 -515.380569382 -515.380569382 Force two-norm initial, final = 0.00011503 2.60342e-11 Force max component initial, final = 4.85041e-05 1.26711e-11 Final line search alpha, max atom move = 1 1.26711e-11 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23765 | 0.23765 | 0.23765 | 0.0 | 88.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074899 | 0.0074899 | 0.0074899 | 0.0 | 2.78 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.09 Other | | 0.02368 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11202 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11202 -515.38057 -515.38057 -0.011846892 0.0055649607 -0.013632863 -0.027472775 -515.38057 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: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 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 : 11202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11202 -515.38057 -515.38057 -0.011846892 0.0055649607 -0.013632863 -0.027472775 -515.38057 0 11215 -515.38057 -515.38057 0.012270931 0.012782895 0.010915532 0.013114367 -515.38057 0 Loop time of 0.0149488 on 1 procs for 13 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 = -515.380569567 -515.380569567 -515.380569567 Force two-norm initial, final = 0.000115282 1.94674e-05 Force max component initial, final = 4.85958e-05 1.03435e-05 Final line search alpha, max atom move = 1 1.03435e-05 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013197 | 0.013197 | 0.013197 | 0.0 | 88.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.001334 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11215 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11215 -515.38057 -515.38057 0.018274433 0.009971921 0.017870552 0.026980826 -515.38057 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: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 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 : 11215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11215 -515.38057 -515.38057 0.018274433 0.009971921 0.017870552 0.026980826 -515.38057 0 11238 -515.38057 -515.38057 0.0092078454 0.0016664649 0.021494159 0.0044629122 -515.38057 0 Loop time of 0.0273371 on 1 procs for 23 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.380569448 -515.380569448 -515.380569448 Force two-norm initial, final = 6.286e-05 1.7424e-05 Force max component initial, final = 2.35243e-05 1.69527e-05 Final line search alpha, max atom move = 1 1.69527e-05 Iterations, force evaluations = 23 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024047 | 0.024047 | 0.024047 | 0.0 | 87.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.10 Other | | 0.002525 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11238 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11238 -515.38057 -515.38057 0.015045848 -0.001093649 0.028169051 0.018062141 -515.38057 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: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 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 : 11238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11238 -515.38057 -515.38057 0.015045848 -0.001093649 0.028169051 0.018062141 -515.38057 0 11300 -515.38057 -515.38057 3.6466011e-05 8.8440767e-05 0.00010884556 -8.788829e-05 -515.38057 0 11307 -515.38057 -515.38057 -5.5941465e-05 -8.8482182e-05 -1.9561016e-05 -5.9781196e-05 -515.38057 0 Loop time of 0.0714681 on 1 procs for 69 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 = -515.380569382 -515.380569382 -515.380569382 Force two-norm initial, final = 6.21543e-05 1.40555e-07 Force max component initial, final = 2.4243e-05 6.9787e-08 Final line search alpha, max atom move = 1 6.9787e-08 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063552 | 0.063552 | 0.063552 | 0.0 | 88.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018744 | 0.0018744 | 0.0018744 | 0.0 | 2.62 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.08 Other | | 0.005965 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11307 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11307 -515.38057 -515.38057 0.0056151199 -0.0027983124 0.0063747373 0.013268935 -515.38057 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: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 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 : 11307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11307 -515.38057 -515.38057 0.0056151199 -0.0027983124 0.0063747373 0.013268935 -515.38057 0 11400 -515.38057 -515.38057 0.00025685198 8.1649996e-05 0.00042900261 0.00025990333 -515.38057 0 11494 -515.38057 -515.38057 -5.0398882e-09 3.8947732e-08 1.4083788e-08 -6.8151185e-08 -515.38057 0 Loop time of 0.189721 on 1 procs for 187 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 = -515.380569368 -515.380569368 -515.380569368 Force two-norm initial, final = 5.7535e-05 6.79914e-11 Force max component initial, final = 2.42641e-05 5.37517e-11 Final line search alpha, max atom move = 1 5.37517e-11 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16771 | 0.16771 | 0.16771 | 0.0 | 88.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052938 | 0.0052938 | 0.0052938 | 0.0 | 2.79 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.09 Other | | 0.0165 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11494 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11494 -515.38057 -515.38057 0.0055034387 -0.0026600638 0.0061129956 0.013057384 -515.38057 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: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 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 : 11494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11494 -515.38057 -515.38057 0.0055034387 -0.0026600638 0.0061129956 0.013057384 -515.38057 0 11500 -515.38057 -515.38057 -0.0090982931 0.0014148677 -0.010281419 -0.018428328 -515.38057 0 11600 -515.38057 -515.38057 -7.6933381e-06 8.4115717e-06 -2.5007594e-05 -6.4839918e-06 -515.38057 0 11700 -515.38057 -515.38057 -5.8524819e-09 -1.5477979e-08 -1.3890053e-09 -6.9046117e-10 -515.38057 0 11737 -515.38057 -515.38057 9.2904489e-09 1.5805167e-08 -5.4947494e-08 6.7013673e-08 -515.38057 0 Loop time of 0.252886 on 1 procs for 243 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 = -515.380569407 -515.380569407 -515.380569407 Force two-norm initial, final = 5.74841e-05 7.09929e-11 Force max component initial, final = 2.42405e-05 5.28546e-11 Final line search alpha, max atom move = 1 5.28546e-11 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22331 | 0.22331 | 0.22331 | 0.0 | 88.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067992 | 0.0067992 | 0.0067992 | 0.0 | 2.69 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.08 Other | | 0.02249 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11737 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11737 -515.38057 -515.38057 -0.0027314918 0.0013228558 -0.0030217217 -0.0064956096 -515.38057 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: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 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 : 11737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11737 -515.38057 -515.38057 -0.0027314918 0.0013228558 -0.0030217217 -0.0064956096 -515.38057 0 11757 -515.38057 -515.38057 0.000549982 -0.0031137776 -0.00065027838 0.0054140019 -515.38057 0 Loop time of 0.0246658 on 1 procs for 20 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 = -515.380569381 -515.380569381 -515.380569381 Force two-norm initial, final = 2.87347e-05 5.12302e-06 Force max component initial, final = 1.21174e-05 4.27009e-06 Final line search alpha, max atom move = 1 4.27009e-06 Iterations, force evaluations = 20 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02167 | 0.02167 | 0.02167 | 0.0 | 87.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.07 Other | | 0.002299 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11757 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11757 -515.38057 -515.38057 -0.0022232333 -0.0017783557 -0.0037421894 -0.0011491548 -515.38057 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: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 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 : 11757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11757 -515.38057 -515.38057 -0.0022232333 -0.0017783557 -0.0037421894 -0.0011491548 -515.38057 0 11800 -515.38057 -515.38057 0.0013792534 0.0011264585 0.00079835884 0.0022129428 -515.38057 0 11900 -515.38057 -515.38057 2.1990992e-06 3.3637023e-06 1.5344399e-06 1.6991553e-06 -515.38057 0 12000 -515.38057 -515.38057 7.1711935e-09 1.5914436e-08 -6.9672406e-09 1.2566385e-08 -515.38057 0 12004 -515.38057 -515.38057 6.618972e-09 1.8951273e-09 7.6562864e-09 1.0305502e-08 -515.38057 0 Loop time of 0.270313 on 1 procs for 247 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 = -515.380569368 -515.380569368 -515.380569368 Force two-norm initial, final = 2.834e-05 1.38365e-11 Force max component initial, final = 1.22057e-05 8.12808e-12 Final line search alpha, max atom move = 1 8.12808e-12 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23822 | 0.23822 | 0.23822 | 0.0 | 88.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074692 | 0.0074692 | 0.0074692 | 0.0 | 2.76 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.09 Other | | 0.02433 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12004 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12004 -515.38057 -515.38057 -0.0028151654 0.0013478862 -0.00316236 -0.0066310223 -515.38057 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: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 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 : 12004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12004 -515.38057 -515.38057 -0.0028151654 0.0013478862 -0.00316236 -0.0066310223 -515.38057 0 12100 -515.38057 -515.38057 -9.5659179e-08 7.8838142e-06 -3.5680213e-05 2.7509421e-05 -515.38057 0 12133 -515.38057 -515.38057 -6.6533602e-07 9.7781382e-07 1.7897942e-06 -4.7636161e-06 -515.38057 0 Loop time of 0.135254 on 1 procs for 129 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 = -515.380569368 -515.380569368 -515.380569368 Force two-norm initial, final = 2.87651e-05 4.19721e-09 Force max component initial, final = 1.21288e-05 3.75713e-09 Final line search alpha, max atom move = 1 3.75713e-09 Iterations, force evaluations = 129 258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11843 | 0.11843 | 0.11843 | 0.0 | 87.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036821 | 0.0036821 | 0.0036821 | 0.0 | 2.72 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.09 Other | | 0.013 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20254 ave 20254 max 20254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20254 Ave neighs/atom = 174.603 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:13 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 ***********************************************************